# 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 ${latticeconst_converted} lattice fcc 2.57097213715315 Lattice spacing in x,y,z = 2.57097 2.57097 2.57097 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (25.7097 25.7097 25.7097) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000334024 secs variable mass_converted equal 58.6934*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 11793.53 11793.53 11631.659 11631.659 313.15 313.15 16993.863 16993.863 19649107 19649107 1000 -6260.5302 -6260.5302 -6559.755 -6559.755 578.87074 578.87074 63413.429 63413.429 4206.4534 4206.4534 Loop time of 125.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.988 hours/ns, 7.939 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 | 121.86 | 121.86 | 121.86 | 0.0 | 96.75 Neigh | 3.3847 | 3.3847 | 3.3847 | 0.0 | 2.69 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47891 | 0.47891 | 0.47891 | 0.0 | 0.38 Other | | 0.03978 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816358 ave 816358 max 816358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816358 Ave neighs/atom = 204.089 Neighbor list builds = 34 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6260.5302 -6260.5302 -6559.755 -6559.755 578.87074 578.87074 63413.429 63413.429 4206.4534 4206.4534 2000 -7144.1924 -7144.1924 -7310.0807 -7310.0807 320.92221 320.92221 67694.512 67694.512 -1342.7229 -1342.7229 Loop time of 82.0645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.796 hours/ns, 12.186 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.794 | 80.794 | 80.794 | 0.0 | 98.45 Neigh | 0.70503 | 0.70503 | 0.70503 | 0.0 | 0.86 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36873 | 0.36873 | 0.36873 | 0.0 | 0.45 Other | | 0.08102 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8228 ave 8228 max 8228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 763072 ave 763072 max 763072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763072 Ave neighs/atom = 190.768 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7144.1924 -7144.1924 -7310.0807 -7310.0807 320.92221 320.92221 67694.512 67694.512 -1342.7229 -1342.7229 3000 -7424.4482 -7424.4482 -7593.0604 -7593.0604 326.19179 326.19179 70570.868 70570.868 106.84351 106.84351 Loop time of 77.0345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.398 hours/ns, 12.981 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.227 | 76.227 | 76.227 | 0.0 | 98.95 Neigh | 0.42086 | 0.42086 | 0.42086 | 0.0 | 0.55 Comm | 0.074332 | 0.074332 | 0.074332 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24899 | 0.24899 | 0.24899 | 0.0 | 0.32 Other | | 0.06303 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 736586 ave 736586 max 736586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736586 Ave neighs/atom = 184.147 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7424.4482 -7424.4482 -7593.0604 -7593.0604 326.19179 326.19179 70570.868 70570.868 106.84351 106.84351 4000 -7650.1786 -7650.1786 -7811.584 -7811.584 312.24978 312.24978 72942.748 72942.748 3787.4899 3787.4899 Loop time of 73.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.334 hours/ns, 13.661 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.152 | 72.152 | 72.152 | 0.0 | 98.56 Neigh | 0.40607 | 0.40607 | 0.40607 | 0.0 | 0.55 Comm | 0.19422 | 0.19422 | 0.19422 | 0.0 | 0.27 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42993 | 0.42993 | 0.42993 | 0.0 | 0.59 Other | | 0.0211 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 711564 ave 711564 max 711564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711564 Ave neighs/atom = 177.891 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7650.1786 -7650.1786 -7811.584 -7811.584 312.24978 312.24978 72942.748 72942.748 3787.4899 3787.4899 5000 -7799.8915 -7799.8915 -7965.8932 -7965.8932 321.14156 321.14156 74790.487 74790.487 -790.6242 -790.6242 Loop time of 68.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.044 hours/ns, 14.586 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.807 | 67.807 | 67.807 | 0.0 | 98.91 Neigh | 0.23313 | 0.23313 | 0.23313 | 0.0 | 0.34 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32095 | 0.32095 | 0.32095 | 0.0 | 0.47 Other | | 0.0212 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694246 ave 694246 max 694246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694246 Ave neighs/atom = 173.561 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 319.095823304522, Press = 366.16329827794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7799.8915 -7799.8915 -7965.8932 -7965.8932 321.14156 321.14156 74790.487 74790.487 -790.6242 -790.6242 6000 -7917.4349 -7917.4349 -8075.0543 -8075.0543 304.92533 304.92533 76045 76045 1593.4902 1593.4902 Loop time of 67.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.636 hours/ns, 14.906 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.17 | 66.17 | 66.17 | 0.0 | 98.63 Neigh | 0.23329 | 0.23329 | 0.23329 | 0.0 | 0.35 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.43943 | 0.43943 | 0.43943 | 0.0 | 0.66 Other | | 0.06125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 683028 ave 683028 max 683028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683028 Ave neighs/atom = 170.757 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.977652335737, Press = 231.738214450249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7917.4349 -7917.4349 -8075.0543 -8075.0543 304.92533 304.92533 76045 76045 1593.4902 1593.4902 7000 -7997.6149 -7997.6149 -8161.9399 -8161.9399 317.89775 317.89775 77174.891 77174.891 1427.1914 1427.1914 Loop time of 61.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.71 | 60.71 | 60.71 | 0.0 | 98.56 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 0.47 Comm | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37542 | 0.37542 | 0.37542 | 0.0 | 0.61 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7806 ave 7806 max 7806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673232 ave 673232 max 673232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673232 Ave neighs/atom = 168.308 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.312339155328, Press = 202.968399921829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7997.6149 -7997.6149 -8161.9399 -8161.9399 317.89775 317.89775 77174.891 77174.891 1427.1914 1427.1914 8000 -8086.2798 -8086.2798 -8246.7342 -8246.7342 310.40992 310.40992 78328.219 78328.219 2892.3779 2892.3779 Loop time of 58.0899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.136 hours/ns, 17.215 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.189 | 57.189 | 57.189 | 0.0 | 98.45 Neigh | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.33 Comm | 0.19185 | 0.19185 | 0.19185 | 0.0 | 0.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42383 | 0.42383 | 0.42383 | 0.0 | 0.73 Other | | 0.09468 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664066 ave 664066 max 664066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664066 Ave neighs/atom = 166.017 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.786874750497, Press = 190.775495380439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8086.2798 -8086.2798 -8246.7342 -8246.7342 310.40992 310.40992 78328.219 78328.219 2892.3779 2892.3779 9000 -8134.903 -8134.903 -8299.9241 -8299.9241 319.24447 319.24447 78842.798 78842.798 466.01824 466.01824 Loop time of 59.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.648 | 58.648 | 58.648 | 0.0 | 98.78 Neigh | 0.2175 | 0.2175 | 0.2175 | 0.0 | 0.37 Comm | 0.17229 | 0.17229 | 0.17229 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.43 Other | | 0.08132 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7714 ave 7714 max 7714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 658984 ave 658984 max 658984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658984 Ave neighs/atom = 164.746 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.357200113867, Press = 160.695866921597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8134.903 -8134.903 -8299.9241 -8299.9241 319.24447 319.24447 78842.798 78842.798 466.01824 466.01824 10000 -8186.4862 -8186.4862 -8343.4738 -8343.4738 303.70304 303.70304 79418.246 79418.246 -388.43681 -388.43681 Loop time of 59.7642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.601 hours/ns, 16.732 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.994 | 58.994 | 58.994 | 0.0 | 98.71 Neigh | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.49 Comm | 0.13228 | 0.13228 | 0.13228 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32479 | 0.32479 | 0.32479 | 0.0 | 0.54 Other | | 0.02096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7693 ave 7693 max 7693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 654122 ave 654122 max 654122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 654122 Ave neighs/atom = 163.53 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41376077619, Press = 140.109832523289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8186.4862 -8186.4862 -8343.4738 -8343.4738 303.70304 303.70304 79418.246 79418.246 -388.43681 -388.43681 11000 -8216.1719 -8216.1719 -8379.4605 -8379.4605 315.89299 315.89299 79767.082 79767.082 712.47441 712.47441 Loop time of 58.92 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.367 hours/ns, 16.972 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.187 | 58.187 | 58.187 | 0.0 | 98.76 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 0.30 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38921 | 0.38921 | 0.38921 | 0.0 | 0.66 Other | | 0.05686 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 652276 ave 652276 max 652276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652276 Ave neighs/atom = 163.069 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.337023603722, Press = 119.280604985633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8216.1719 -8216.1719 -8379.4605 -8379.4605 315.89299 315.89299 79767.082 79767.082 712.47441 712.47441 12000 -8262.166 -8262.166 -8421.747 -8421.747 308.72017 308.72017 80357.031 80357.031 -2959.0633 -2959.0633 Loop time of 56.8213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.784 hours/ns, 17.599 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.324 | 56.324 | 56.324 | 0.0 | 99.12 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.20 Comm | 0.060914 | 0.060914 | 0.060914 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.54 Other | | 0.02117 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7656 ave 7656 max 7656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 648302 ave 648302 max 648302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 648302 Ave neighs/atom = 162.076 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26918801711, Press = 114.834790280466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8262.166 -8262.166 -8421.747 -8421.747 308.72017 308.72017 80357.031 80357.031 -2959.0633 -2959.0633 13000 -8285.7848 -8285.7848 -8446.5694 -8446.5694 311.04877 311.04877 80681.245 80681.245 -2886.7994 -2886.7994 Loop time of 56.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.945 | 55.945 | 55.945 | 0.0 | 98.85 Neigh | 0.15037 | 0.15037 | 0.15037 | 0.0 | 0.27 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32856 | 0.32856 | 0.32856 | 0.0 | 0.58 Other | | 0.06111 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628 ave 7628 max 7628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 645106 ave 645106 max 645106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645106 Ave neighs/atom = 161.276 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.302615243842, Press = 103.040802170073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8285.7848 -8285.7848 -8446.5694 -8446.5694 311.04877 311.04877 80681.245 80681.245 -2886.7994 -2886.7994 14000 -8318.3215 -8318.3215 -8477.6183 -8477.6183 308.17045 308.17045 81162.013 81162.013 -1465.3725 -1465.3725 Loop time of 56.087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.580 hours/ns, 17.829 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.281 | 55.281 | 55.281 | 0.0 | 98.56 Neigh | 0.077642 | 0.077642 | 0.077642 | 0.0 | 0.14 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.48594 | 0.48594 | 0.48594 | 0.0 | 0.87 Other | | 0.02137 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7627 ave 7627 max 7627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 641802 ave 641802 max 641802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641802 Ave neighs/atom = 160.451 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25532632265, Press = 96.8555505018127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8318.3215 -8318.3215 -8477.6183 -8477.6183 308.17045 308.17045 81162.013 81162.013 -1465.3725 -1465.3725 15000 -8332.6976 -8332.6976 -8493.6237 -8493.6237 311.32242 311.32242 81430.284 81430.284 1335.7128 1335.7128 Loop time of 56.6959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.749 hours/ns, 17.638 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.061 | 56.061 | 56.061 | 0.0 | 98.88 Neigh | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.19 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36374 | 0.36374 | 0.36374 | 0.0 | 0.64 Other | | 0.05178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 639570 ave 639570 max 639570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 639570 Ave neighs/atom = 159.893 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275854596646, Press = 84.5458482418709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8332.6976 -8332.6976 -8493.6237 -8493.6237 311.32242 311.32242 81430.284 81430.284 1335.7128 1335.7128 16000 -8360.809 -8360.809 -8519.6842 -8519.6842 307.35469 307.35469 81776.695 81776.695 2698.5375 2698.5375 Loop time of 56.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.785 hours/ns, 17.598 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.348 | 56.348 | 56.348 | 0.0 | 99.16 Neigh | 0.073649 | 0.073649 | 0.073649 | 0.0 | 0.13 Comm | 0.070435 | 0.070435 | 0.070435 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29317 | 0.29317 | 0.29317 | 0.0 | 0.52 Other | | 0.04101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608 ave 7608 max 7608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 637614 ave 637614 max 637614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 637614 Ave neighs/atom = 159.404 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226773967999, Press = 83.2317052776404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8360.809 -8360.809 -8519.6842 -8519.6842 307.35469 307.35469 81776.695 81776.695 2698.5375 2698.5375 17000 -8363.1963 -8363.1963 -8523.8016 -8523.8016 310.70176 310.70176 81914.932 81914.932 800.79068 800.79068 Loop time of 54.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.057 hours/ns, 18.448 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.638 | 53.638 | 53.638 | 0.0 | 98.95 Neigh | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.21 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.324 | 0.324 | 0.324 | 0.0 | 0.60 Other | | 0.02119 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7597 ave 7597 max 7597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634668 ave 634668 max 634668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634668 Ave neighs/atom = 158.667 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261739454098, Press = 78.1831219004298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8363.1963 -8363.1963 -8523.8016 -8523.8016 310.70176 310.70176 81914.932 81914.932 800.79068 800.79068 18000 -8392.0668 -8392.0668 -8548.9148 -8548.9148 303.43312 303.43312 82188.233 82188.233 1599.8706 1599.8706 Loop time of 56.2679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.630 hours/ns, 17.772 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.621 | 55.621 | 55.621 | 0.0 | 98.85 Neigh | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.23 Comm | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32342 | 0.32342 | 0.32342 | 0.0 | 0.57 Other | | 0.061 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7557 ave 7557 max 7557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633926 ave 633926 max 633926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633926 Ave neighs/atom = 158.482 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229269629179, Press = 73.4784982790381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.0668 -8392.0668 -8548.9148 -8548.9148 303.43312 303.43312 82188.233 82188.233 1599.8706 1599.8706 19000 -8386.5815 -8386.5815 -8550.619 -8550.619 317.34166 317.34166 82492.24 82492.24 -1764.9464 -1764.9464 Loop time of 54.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.099 hours/ns, 18.397 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.844 | 53.844 | 53.844 | 0.0 | 99.06 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.20 Comm | 0.070501 | 0.070501 | 0.070501 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31346 | 0.31346 | 0.31346 | 0.0 | 0.58 Other | | 0.02114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632186 ave 632186 max 632186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632186 Ave neighs/atom = 158.047 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242977869355, Press = 66.2129930300125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8386.5815 -8386.5815 -8550.619 -8550.619 317.34166 317.34166 82492.24 82492.24 -1764.9464 -1764.9464 20000 -8416.7053 -8416.7053 -8574.9957 -8574.9957 306.22335 306.22335 82683.037 82683.037 1567.7653 1567.7653 Loop time of 54.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.721 | 53.721 | 53.721 | 0.0 | 99.26 Neigh | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.07 Comm | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25439 | 0.25439 | 0.25439 | 0.0 | 0.47 Other | | 0.02133 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7554 ave 7554 max 7554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629992 ave 629992 max 629992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629992 Ave neighs/atom = 157.498 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220129481198, Press = 64.8039885507062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8416.7053 -8416.7053 -8574.9957 -8574.9957 306.22335 306.22335 82683.037 82683.037 1567.7653 1567.7653 21000 -8416.8671 -8416.8671 -8580.8771 -8580.8771 317.28847 317.28847 83071.36 83071.36 -684.96516 -684.96516 Loop time of 55.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.396 hours/ns, 18.042 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.802 | 54.802 | 54.802 | 0.0 | 98.87 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.25 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29283 | 0.29283 | 0.29283 | 0.0 | 0.53 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7551 ave 7551 max 7551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 626936 ave 626936 max 626936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 626936 Ave neighs/atom = 156.734 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22841394358, Press = 59.4306369281668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8416.8671 -8416.8671 -8580.8771 -8580.8771 317.28847 317.28847 83071.36 83071.36 -684.96516 -684.96516 22000 -8438.2173 -8438.2173 -8598.8025 -8598.8025 310.66297 310.66297 83243.258 83243.258 -1124.0621 -1124.0621 Loop time of 54.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.53 | 53.53 | 53.53 | 0.0 | 99.01 Neigh | 0.0925 | 0.0925 | 0.0925 | 0.0 | 0.17 Comm | 0.090343 | 0.090343 | 0.090343 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30982 | 0.30982 | 0.30982 | 0.0 | 0.57 Other | | 0.04107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625770 ave 625770 max 625770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625770 Ave neighs/atom = 156.442 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20954328224, Press = 56.6570551215672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8438.2173 -8438.2173 -8598.8025 -8598.8025 310.66297 310.66297 83243.258 83243.258 -1124.0621 -1124.0621 23000 -8439.391 -8439.391 -8604.1759 -8604.1759 318.78742 318.78742 83320.618 83320.618 -1981.9945 -1981.9945 Loop time of 53.4048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.835 hours/ns, 18.725 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.921 | 52.921 | 52.921 | 0.0 | 99.09 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.11 Comm | 0.093123 | 0.093123 | 0.093123 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.50 Other | | 0.06242 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7547 ave 7547 max 7547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625810 ave 625810 max 625810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625810 Ave neighs/atom = 156.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223891815277, Press = 54.681263451211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8439.391 -8439.391 -8604.1759 -8604.1759 318.78742 318.78742 83320.618 83320.618 -1981.9945 -1981.9945 24000 -8459.7792 -8459.7792 -8619.9713 -8619.9713 309.90251 309.90251 83481.599 83481.599 1149.6259 1149.6259 Loop time of 67.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.063 | 67.063 | 67.063 | 0.0 | 98.74 Neigh | 0.16618 | 0.16618 | 0.16618 | 0.0 | 0.24 Comm | 0.050158 | 0.050158 | 0.050158 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.57689 | 0.57689 | 0.57689 | 0.0 | 0.85 Other | | 0.0607 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7535 ave 7535 max 7535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 623956 ave 623956 max 623956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 623956 Ave neighs/atom = 155.989 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213125354411, Press = 50.3371943537715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8459.7792 -8459.7792 -8619.9713 -8619.9713 309.90251 309.90251 83481.599 83481.599 1149.6259 1149.6259 25000 -8470.0902 -8470.0902 -8633.2408 -8633.2408 315.62598 315.62598 83755.98 83755.98 -190.40326 -190.40326 Loop time of 65.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.953 | 64.953 | 64.953 | 0.0 | 98.75 Neigh | 0.18555 | 0.18555 | 0.18555 | 0.0 | 0.28 Comm | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.55 Other | | 0.1009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621662 ave 621662 max 621662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621662 Ave neighs/atom = 155.416 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209277202056, Press = 50.049073443185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8470.0902 -8470.0902 -8633.2408 -8633.2408 315.62598 315.62598 83755.98 83755.98 -190.40326 -190.40326 26000 -8484.332 -8484.332 -8642.2649 -8642.2649 305.5319 305.5319 83795.496 83795.496 -906.40878 -906.40878 Loop time of 61.887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.191 hours/ns, 16.158 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.2 | 61.2 | 61.2 | 0.0 | 98.89 Neigh | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.22 Comm | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38282 | 0.38282 | 0.38282 | 0.0 | 0.62 Other | | 0.02079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621188 ave 621188 max 621188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621188 Ave neighs/atom = 155.297 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197902190314, Press = 47.2829998610886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8484.332 -8484.332 -8642.2649 -8642.2649 305.5319 305.5319 83795.496 83795.496 -906.40878 -906.40878 27000 -8477.5755 -8477.5755 -8644.5568 -8644.5568 323.03667 323.03667 83912.204 83912.204 397.97916 397.97916 Loop time of 64.8587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.016 hours/ns, 15.418 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.112 | 64.112 | 64.112 | 0.0 | 98.85 Neigh | 0.074167 | 0.074167 | 0.074167 | 0.0 | 0.11 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.48189 | 0.48189 | 0.48189 | 0.0 | 0.74 Other | | 0.06094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620500 ave 620500 max 620500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620500 Ave neighs/atom = 155.125 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210216554609, Press = 45.1504523460865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8477.5755 -8477.5755 -8644.5568 -8644.5568 323.03667 323.03667 83912.204 83912.204 397.97916 397.97916 28000 -8494.5222 -8494.5222 -8654.8614 -8654.8614 310.18687 310.18687 83980.017 83980.017 -1461.0593 -1461.0593 Loop time of 61.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.185 hours/ns, 16.164 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.215 | 61.215 | 61.215 | 0.0 | 98.95 Neigh | 0.058607 | 0.058607 | 0.058607 | 0.0 | 0.09 Comm | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40276 | 0.40276 | 0.40276 | 0.0 | 0.65 Other | | 0.04117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7537 ave 7537 max 7537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 620098 ave 620098 max 620098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620098 Ave neighs/atom = 155.024 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18278790001, Press = 43.9496341552647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8494.5222 -8494.5222 -8654.8614 -8654.8614 310.18687 310.18687 83980.017 83980.017 -1461.0593 -1461.0593 29000 -8496.3335 -8496.3335 -8658.6976 -8658.6976 314.10422 314.10422 84228.316 84228.316 -1207.078 -1207.078 Loop time of 63.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.559 hours/ns, 15.820 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.401 | 62.401 | 62.401 | 0.0 | 98.72 Neigh | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.23 Comm | 0.079677 | 0.079677 | 0.079677 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52382 | 0.52382 | 0.52382 | 0.0 | 0.83 Other | | 0.06105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7506 ave 7506 max 7506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619070 ave 619070 max 619070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619070 Ave neighs/atom = 154.768 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212525614695, Press = 41.7958121235478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8496.3335 -8496.3335 -8658.6976 -8658.6976 314.10422 314.10422 84228.316 84228.316 -1207.078 -1207.078 30000 -8510.7433 -8510.7433 -8671.9475 -8671.9475 311.86046 311.86046 84457.172 84457.172 -927.34389 -927.34389 Loop time of 60.8111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.892 hours/ns, 16.444 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.802 | 59.802 | 59.802 | 0.0 | 98.34 Neigh | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.18 Comm | 0.26943 | 0.26943 | 0.26943 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56714 | 0.56714 | 0.56714 | 0.0 | 0.93 Other | | 0.06105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7477 ave 7477 max 7477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616770 ave 616770 max 616770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616770 Ave neighs/atom = 154.192 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.200861875593, Press = 41.9816193689267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8510.7433 -8510.7433 -8671.9475 -8671.9475 311.86046 311.86046 84457.172 84457.172 -927.34389 -927.34389 31000 -8512.9489 -8512.9489 -8676.0783 -8676.0783 315.58494 315.58494 84433.807 84433.807 1223.165 1223.165 Loop time of 60.1095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.697 hours/ns, 16.636 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.432 | 59.432 | 59.432 | 0.0 | 98.87 Neigh | 0.094152 | 0.094152 | 0.094152 | 0.0 | 0.16 Comm | 0.18957 | 0.18957 | 0.18957 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33233 | 0.33233 | 0.33233 | 0.0 | 0.55 Other | | 0.06122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7492 ave 7492 max 7492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616314 ave 616314 max 616314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616314 Ave neighs/atom = 154.078 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196902982888, Press = 40.0194201035909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8512.9489 -8512.9489 -8676.0783 -8676.0783 315.58494 315.58494 84433.807 84433.807 1223.165 1223.165 32000 -8527.3228 -8527.3228 -8686.1753 -8686.1753 307.31098 307.31098 84515.358 84515.358 699.82623 699.82623 Loop time of 60.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.876 | 59.876 | 59.876 | 0.0 | 98.69 Neigh | 0.093901 | 0.093901 | 0.093901 | 0.0 | 0.15 Comm | 0.24923 | 0.24923 | 0.24923 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40808 | 0.40808 | 0.40808 | 0.0 | 0.67 Other | | 0.04095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498 ave 7498 max 7498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616374 ave 616374 max 616374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616374 Ave neighs/atom = 154.094 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195054792993, Press = 37.6227659779033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8527.3228 -8527.3228 -8686.1753 -8686.1753 307.31098 307.31098 84515.358 84515.358 699.82623 699.82623 33000 -8522.0971 -8522.0971 -8684.8697 -8684.8697 314.89464 314.89464 84655.751 84655.751 -449.95417 -449.95417 Loop time of 60.1156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.699 hours/ns, 16.635 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.557 | 59.557 | 59.557 | 0.0 | 99.07 Neigh | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.06 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 0.64 Other | | 0.02102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7483 ave 7483 max 7483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 616082 ave 616082 max 616082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616082 Ave neighs/atom = 154.02 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19636854791, Press = 37.871576715447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8522.0971 -8522.0971 -8684.8697 -8684.8697 314.89464 314.89464 84655.751 84655.751 -449.95417 -449.95417 34000 -8533.3582 -8533.3582 -8695.1259 -8695.1259 312.95063 312.95063 84662.553 84662.553 5112.8315 5112.8315 Loop time of 60.219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.728 hours/ns, 16.606 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.558 | 59.558 | 59.558 | 0.0 | 98.90 Neigh | 0.077936 | 0.077936 | 0.077936 | 0.0 | 0.13 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 0.72 Other | | 0.04094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615046 ave 615046 max 615046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615046 Ave neighs/atom = 153.762 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188562173224, Press = 37.1548377822677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8533.3582 -8533.3582 -8695.1259 -8695.1259 312.95063 312.95063 84662.553 84662.553 5112.8315 5112.8315 35000 -8539.1619 -8539.1619 -8698.8114 -8698.8114 308.85275 308.85275 84816.488 84816.488 -532.8523 -532.8523 Loop time of 59.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.588 hours/ns, 16.745 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.021 | 59.021 | 59.021 | 0.0 | 98.83 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.19 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3739 | 0.3739 | 0.3739 | 0.0 | 0.63 Other | | 0.02076 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7470 ave 7470 max 7470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614712 ave 614712 max 614712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614712 Ave neighs/atom = 153.678 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.190780616068, Press = 35.0610760922477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8539.1619 -8539.1619 -8698.8114 -8698.8114 308.85275 308.85275 84816.488 84816.488 -532.8523 -532.8523 36000 -8549.4885 -8549.4885 -8710.2105 -8710.2105 310.92777 310.92777 84894.683 84894.683 1631.1551 1631.1551 Loop time of 59.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.464 hours/ns, 16.872 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.391 | 58.391 | 58.391 | 0.0 | 98.52 Neigh | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.29 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40232 | 0.40232 | 0.40232 | 0.0 | 0.68 Other | | 0.121 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7472 ave 7472 max 7472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614080 ave 614080 max 614080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614080 Ave neighs/atom = 153.52 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.189940637194, Press = 35.1440887411406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8549.4885 -8549.4885 -8710.2105 -8710.2105 310.92777 310.92777 84894.683 84894.683 1631.1551 1631.1551 37000 -8561.7485 -8561.7485 -8722.5329 -8722.5329 311.04818 311.04818 85151.21 85151.21 -621.16958 -621.16958 Loop time of 58.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.39 | 58.39 | 58.39 | 0.0 | 98.99 Neigh | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.12 Comm | 0.089007 | 0.089007 | 0.089007 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39214 | 0.39214 | 0.39214 | 0.0 | 0.66 Other | | 0.04074 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 153.038 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.186085355611, Press = 33.3284736474664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8561.7485 -8561.7485 -8722.5329 -8722.5329 311.04818 311.04818 85151.21 85151.21 -621.16958 -621.16958 38000 -8561.4061 -8561.4061 -8722.3921 -8722.3921 311.43825 311.43825 85092.059 85092.059 1200.4499 1200.4499 Loop time of 57.0071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.835 hours/ns, 17.542 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.442 | 56.442 | 56.442 | 0.0 | 99.01 Neigh | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.03 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 0.65 Other | | 0.06067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612814 ave 612814 max 612814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612814 Ave neighs/atom = 153.203 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181284015094, Press = 32.7462148219829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8561.4061 -8561.4061 -8722.3921 -8722.3921 311.43825 311.43825 85092.059 85092.059 1200.4499 1200.4499 39000 -8578.1767 -8578.1767 -8737.9154 -8737.9154 309.0255 309.0255 85284.932 85284.932 6.9105405 6.9105405 Loop time of 60.0902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.692 hours/ns, 16.642 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.317 | 59.317 | 59.317 | 0.0 | 98.71 Neigh | 0.15648 | 0.15648 | 0.15648 | 0.0 | 0.26 Comm | 0.088873 | 0.088873 | 0.088873 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46744 | 0.46744 | 0.46744 | 0.0 | 0.78 Other | | 0.06068 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610672 ave 610672 max 610672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610672 Ave neighs/atom = 152.668 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.187953007943, Press = 31.3882333743814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8578.1767 -8578.1767 -8737.9154 -8737.9154 309.0255 309.0255 85284.932 85284.932 6.9105405 6.9105405 40000 -8578.5047 -8578.5047 -8745.5198 -8745.5198 323.10199 323.10199 85467.392 85467.392 1021.8624 1021.8624 Loop time of 58.8019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.334 hours/ns, 17.006 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.159 | 58.159 | 58.159 | 0.0 | 98.91 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.20 Comm | 0.089075 | 0.089075 | 0.089075 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39573 | 0.39573 | 0.39573 | 0.0 | 0.67 Other | | 0.0408 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610450 ave 610450 max 610450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610450 Ave neighs/atom = 152.613 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184824687262, Press = 30.303100024076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8578.5047 -8578.5047 -8745.5198 -8745.5198 323.10199 323.10199 85467.392 85467.392 1021.8624 1021.8624 41000 -8596.7193 -8596.7193 -8754.3223 -8754.3223 304.89364 304.89364 85530.683 85530.683 -1565.1854 -1565.1854 Loop time of 56.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.605 hours/ns, 17.801 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.417 | 55.417 | 55.417 | 0.0 | 98.65 Neigh | 0.076657 | 0.076657 | 0.076657 | 0.0 | 0.14 Comm | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44226 | 0.44226 | 0.44226 | 0.0 | 0.79 Other | | 0.041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609744 ave 609744 max 609744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609744 Ave neighs/atom = 152.436 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.175719486843, Press = 29.0924474832314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8596.7193 -8596.7193 -8754.3223 -8754.3223 304.89364 304.89364 85530.683 85530.683 -1565.1854 -1565.1854 42000 -8586.5564 -8586.5564 -8752.2442 -8752.2442 320.53423 320.53423 85601.63 85601.63 -1784.1261 -1784.1261 Loop time of 56.254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.626 hours/ns, 17.777 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.563 | 55.563 | 55.563 | 0.0 | 98.77 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.19 Comm | 0.089086 | 0.089086 | 0.089086 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41626 | 0.41626 | 0.41626 | 0.0 | 0.74 Other | | 0.08066 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609348 ave 609348 max 609348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609348 Ave neighs/atom = 152.337 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19022999287, Press = 28.4670560302617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8586.5564 -8586.5564 -8752.2442 -8752.2442 320.53423 320.53423 85601.63 85601.63 -1784.1261 -1784.1261 43000 -8604.7232 -8604.7232 -8762.3549 -8762.3549 304.94925 304.94925 85693.355 85693.355 659.23176 659.23176 Loop time of 57.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.511 ns/day, 15.888 hours/ns, 17.484 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.559 | 56.559 | 56.559 | 0.0 | 98.89 Neigh | 0.035988 | 0.035988 | 0.035988 | 0.0 | 0.06 Comm | 0.068393 | 0.068393 | 0.068393 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40184 | 0.40184 | 0.40184 | 0.0 | 0.70 Other | | 0.1309 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609024 ave 609024 max 609024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609024 Ave neighs/atom = 152.256 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.175496027188, Press = 27.7312680706176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8604.7232 -8604.7232 -8762.3549 -8762.3549 304.94925 304.94925 85693.355 85693.355 659.23176 659.23176 44000 -8596.6894 -8596.6894 -8760.5597 -8760.5597 317.01804 317.01804 85808.214 85808.214 958.16521 958.16521 Loop time of 57.449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.958 hours/ns, 17.407 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.838 | 56.838 | 56.838 | 0.0 | 98.94 Neigh | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.10 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38147 | 0.38147 | 0.38147 | 0.0 | 0.66 Other | | 0.02094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7427 ave 7427 max 7427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607614 ave 607614 max 607614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607614 Ave neighs/atom = 151.904 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.191796229234, Press = 27.176995800167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8596.6894 -8596.6894 -8760.5597 -8760.5597 317.01804 317.01804 85808.214 85808.214 958.16521 958.16521 45000 -8611.8175 -8611.8175 -8768.8295 -8768.8295 303.7504 303.7504 85846.434 85846.434 1619.4125 1619.4125 Loop time of 55.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.377 | 54.377 | 54.377 | 0.0 | 98.55 Neigh | 0.073617 | 0.073617 | 0.073617 | 0.0 | 0.13 Comm | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.50049 | 0.50049 | 0.50049 | 0.0 | 0.91 Other | | 0.04106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608034 ave 608034 max 608034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608034 Ave neighs/atom = 152.008 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.171798757359, Press = 26.2056450981345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8611.8175 -8611.8175 -8768.8295 -8768.8295 303.7504 303.7504 85846.434 85846.434 1619.4125 1619.4125 46000 -8612.469 -8612.469 -8776.0957 -8776.0957 316.54701 316.54701 86081.925 86081.925 -2710.7102 -2710.7102 Loop time of 56.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.573 hours/ns, 17.837 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.355 | 55.355 | 55.355 | 0.0 | 98.73 Neigh | 0.078426 | 0.078426 | 0.078426 | 0.0 | 0.14 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46062 | 0.46062 | 0.46062 | 0.0 | 0.82 Other | | 0.04229 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606262 ave 606262 max 606262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606262 Ave neighs/atom = 151.565 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195395113825, Press = 25.358852471593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8612.469 -8612.469 -8776.0957 -8776.0957 316.54701 316.54701 86081.925 86081.925 -2710.7102 -2710.7102 47000 -8618.874 -8618.874 -8777.6217 -8777.6217 307.10811 307.10811 86193.104 86193.104 1729.3138 1729.3138 Loop time of 58.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.548 | 57.548 | 57.548 | 0.0 | 98.80 Neigh | 0.068926 | 0.068926 | 0.068926 | 0.0 | 0.12 Comm | 0.16861 | 0.16861 | 0.16861 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40186 | 0.40186 | 0.40186 | 0.0 | 0.69 Other | | 0.06099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7426 ave 7426 max 7426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605240 ave 605240 max 605240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605240 Ave neighs/atom = 151.31 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1687460865, Press = 25.8008654556583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8618.874 -8618.874 -8777.6217 -8777.6217 307.10811 307.10811 86193.104 86193.104 1729.3138 1729.3138 48000 -8620.1006 -8620.1006 -8782.3061 -8782.3061 313.79749 313.79749 86273.571 86273.571 423.62243 423.62243 Loop time of 57.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.951 hours/ns, 17.415 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.743 | 56.743 | 56.743 | 0.0 | 98.82 Neigh | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.07 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48158 | 0.48158 | 0.48158 | 0.0 | 0.84 Other | | 0.04092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7436 ave 7436 max 7436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604564 ave 604564 max 604564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604564 Ave neighs/atom = 151.141 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18807458832, Press = 24.7954910575404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8620.1006 -8620.1006 -8782.3061 -8782.3061 313.79749 313.79749 86273.571 86273.571 423.62243 423.62243 49000 -8624.1494 -8624.1494 -8787.8494 -8787.8494 316.68867 316.68867 86377.891 86377.891 1600.2453 1600.2453 Loop time of 55.8734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.520 hours/ns, 17.898 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.225 | 55.225 | 55.225 | 0.0 | 98.84 Neigh | 0.077958 | 0.077958 | 0.077958 | 0.0 | 0.14 Comm | 0.10829 | 0.10829 | 0.10829 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40135 | 0.40135 | 0.40135 | 0.0 | 0.72 Other | | 0.06088 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603748 ave 603748 max 603748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603748 Ave neighs/atom = 150.937 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.176470122533, Press = 24.3009815647819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8624.1494 -8624.1494 -8787.8494 -8787.8494 316.68867 316.68867 86377.891 86377.891 1600.2453 1600.2453 50000 -8627.5817 -8627.5817 -8787.8968 -8787.8968 310.14033 310.14033 86559.33 86559.33 -637.35222 -637.35222 Loop time of 55.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.434 hours/ns, 17.998 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.901 | 54.901 | 54.901 | 0.0 | 98.81 Neigh | 0.097973 | 0.097973 | 0.097973 | 0.0 | 0.18 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41208 | 0.41208 | 0.41208 | 0.0 | 0.74 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603896 ave 603896 max 603896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603896 Ave neighs/atom = 150.974 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.192190376372, Press = 23.646103910814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8627.5817 -8627.5817 -8787.8968 -8787.8968 310.14033 310.14033 86559.33 86559.33 -637.35222 -637.35222 51000 -8637.9668 -8637.9668 -8798.7881 -8798.7881 311.11964 311.11964 86633.02 86633.02 -3636.2901 -3636.2901 Loop time of 56.7082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.96 | 55.96 | 55.96 | 0.0 | 98.68 Neigh | 0.096727 | 0.096727 | 0.096727 | 0.0 | 0.17 Comm | 0.088671 | 0.088671 | 0.088671 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52249 | 0.52249 | 0.52249 | 0.0 | 0.92 Other | | 0.04076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602802 ave 602802 max 602802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602802 Ave neighs/atom = 150.701 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168942849739, Press = 23.6258146684354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8637.9668 -8637.9668 -8798.7881 -8798.7881 311.11964 311.11964 86633.02 86633.02 -3636.2901 -3636.2901 52000 -8640.1972 -8640.1972 -8802.8132 -8802.8132 314.59175 314.59175 86740.846 86740.846 -1002.9718 -1002.9718 Loop time of 55.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.120 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.483 | 54.483 | 54.483 | 0.0 | 98.72 Neigh | 0.074341 | 0.074341 | 0.074341 | 0.0 | 0.13 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46119 | 0.46119 | 0.46119 | 0.0 | 0.84 Other | | 0.04071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7429 ave 7429 max 7429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602186 ave 602186 max 602186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602186 Ave neighs/atom = 150.547 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193882903091, Press = 22.173530275953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8640.1972 -8640.1972 -8802.8132 -8802.8132 314.59175 314.59175 86740.846 86740.846 -1002.9718 -1002.9718 53000 -8641.4455 -8641.4455 -8805.2455 -8805.2455 316.88225 316.88225 86669.974 86669.974 1277.6107 1277.6107 Loop time of 53.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.769 hours/ns, 18.808 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.68 | 52.68 | 52.68 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098089 | 0.098089 | 0.098089 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33109 | 0.33109 | 0.33109 | 0.0 | 0.62 Other | | 0.06092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601360 ave 601360 max 601360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601360 Ave neighs/atom = 150.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.169308011761, Press = 22.01427572437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8641.4455 -8641.4455 -8805.2455 -8805.2455 316.88225 316.88225 86669.974 86669.974 1277.6107 1277.6107 54000 -8643.9074 -8643.9074 -8805.8999 -8805.8999 313.38562 313.38562 86710.302 86710.302 1503.441 1503.441 Loop time of 54.4868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.814 | 53.814 | 53.814 | 0.0 | 98.76 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 0.02 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.81 Other | | 0.08057 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602064 ave 602064 max 602064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602064 Ave neighs/atom = 150.516 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.188475954693, Press = 21.8135386190649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8643.9074 -8643.9074 -8805.8999 -8805.8999 313.38562 313.38562 86710.302 86710.302 1503.441 1503.441 55000 -8644.6852 -8644.6852 -8806.816 -8806.816 313.65308 313.65308 86730.627 86730.627 -439.8605 -439.8605 Loop time of 56.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.603 hours/ns, 17.803 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.348 | 55.348 | 55.348 | 0.0 | 98.54 Neigh | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.10 Comm | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53667 | 0.53667 | 0.53667 | 0.0 | 0.96 Other | | 0.07894 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 601356 ave 601356 max 601356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601356 Ave neighs/atom = 150.339 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.178066431298, Press = 21.0991442040915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8644.6852 -8644.6852 -8806.816 -8806.816 313.65308 313.65308 86730.627 86730.627 -439.8605 -439.8605 56000 -8651.4125 -8651.4125 -8811.3648 -8811.3648 309.43855 309.43855 86673.789 86673.789 880.56024 880.56024 Loop time of 55.5544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.000 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.991 | 54.991 | 54.991 | 0.0 | 98.99 Neigh | 0.059029 | 0.059029 | 0.059029 | 0.0 | 0.11 Comm | 0.090047 | 0.090047 | 0.090047 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37317 | 0.37317 | 0.37317 | 0.0 | 0.67 Other | | 0.0411 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602008 ave 602008 max 602008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602008 Ave neighs/atom = 150.502 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.20134324216, Press = 21.1263130126988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8651.4125 -8651.4125 -8811.3648 -8811.3648 309.43855 309.43855 86673.789 86673.789 880.56024 880.56024 57000 -8649.7569 -8649.7569 -8812.4718 -8812.4718 314.78298 314.78298 86831.842 86831.842 -917.66055 -917.66055 Loop time of 57.0659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.852 hours/ns, 17.524 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.579 | 56.579 | 56.579 | 0.0 | 99.15 Neigh | 0.057459 | 0.057459 | 0.057459 | 0.0 | 0.10 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28074 | 0.28074 | 0.28074 | 0.0 | 0.49 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600358 ave 600358 max 600358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600358 Ave neighs/atom = 150.089 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168933765901, Press = 19.6527403786973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8649.7569 -8649.7569 -8812.4718 -8812.4718 314.78298 314.78298 86831.842 86831.842 -917.66055 -917.66055 58000 -8655.0995 -8655.0995 -8815.15 -8815.15 309.62855 309.62855 86960.941 86960.941 1030.7411 1030.7411 Loop time of 53.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.985 hours/ns, 18.537 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.307 | 53.307 | 53.307 | 0.0 | 98.82 Neigh | 0.059163 | 0.059163 | 0.059163 | 0.0 | 0.11 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.69 Other | | 0.04074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 600388 ave 600388 max 600388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 600388 Ave neighs/atom = 150.097 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210432979282, Press = 20.4068613444543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8655.0995 -8655.0995 -8815.15 -8815.15 309.62855 309.62855 86960.941 86960.941 1030.7411 1030.7411 59000 -8663.8022 -8663.8022 -8824.9722 -8824.9722 311.79431 311.79431 87000.146 87000.146 -1638.7432 -1638.7432 Loop time of 54.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.580 ns/day, 15.192 hours/ns, 18.284 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.997 | 53.997 | 53.997 | 0.0 | 98.73 Neigh | 0.05655 | 0.05655 | 0.05655 | 0.0 | 0.10 Comm | 0.098824 | 0.098824 | 0.098824 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48185 | 0.48185 | 0.48185 | 0.0 | 0.88 Other | | 0.0565 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7391 ave 7391 max 7391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599434 ave 599434 max 599434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599434 Ave neighs/atom = 149.858 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229722300946, Press = 20.0952707292084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8663.8022 -8663.8022 -8824.9722 -8824.9722 311.79431 311.79431 87000.146 87000.146 -1638.7432 -1638.7432 60000 -8663.4267 -8663.4267 -8827.4388 -8827.4388 317.29245 317.29245 87049.865 87049.865 313.6707 313.6707 Loop time of 54.4042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.112 hours/ns, 18.381 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.739 | 53.739 | 53.739 | 0.0 | 98.78 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.21 Comm | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40893 | 0.40893 | 0.40893 | 0.0 | 0.75 Other | | 0.03082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599292 ave 599292 max 599292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599292 Ave neighs/atom = 149.823 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.201978879732, Press = 18.9955699206149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8663.4267 -8663.4267 -8827.4388 -8827.4388 317.29245 317.29245 87049.865 87049.865 313.6707 313.6707 61000 -8668.5617 -8668.5617 -8829.948 -8829.948 312.21274 312.21274 87052.239 87052.239 3035.6858 3035.6858 Loop time of 54.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.488 | 53.488 | 53.488 | 0.0 | 98.99 Neigh | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.07 Comm | 0.06788 | 0.06788 | 0.06788 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3816 | 0.3816 | 0.3816 | 0.0 | 0.71 Other | | 0.0607 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598992 ave 598992 max 598992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598992 Ave neighs/atom = 149.748 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198709653364, Press = 18.7128028580218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8668.5617 -8668.5617 -8829.948 -8829.948 312.21274 312.21274 87052.239 87052.239 3035.6858 3035.6858 62000 -8671.2917 -8671.2917 -8831.6647 -8831.6647 310.2523 310.2523 87172.827 87172.827 1004.8335 1004.8335 Loop time of 55.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.326 | 55.326 | 55.326 | 0.0 | 98.89 Neigh | 0.078806 | 0.078806 | 0.078806 | 0.0 | 0.14 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 0.66 Other | | 0.06093 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598820 ave 598820 max 598820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598820 Ave neighs/atom = 149.705 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196655184463, Press = 18.3436595412905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8671.2917 -8671.2917 -8831.6647 -8831.6647 310.2523 310.2523 87172.827 87172.827 1004.8335 1004.8335 63000 -8673.04 -8673.04 -8838.7562 -8838.7562 320.58934 320.58934 87161.307 87161.307 2666.8309 2666.8309 Loop time of 57.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.506 ns/day, 15.932 hours/ns, 17.435 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.604 | 56.604 | 56.604 | 0.0 | 98.69 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.28 Comm | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38349 | 0.38349 | 0.38349 | 0.0 | 0.67 Other | | 0.04076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 599068 ave 599068 max 599068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 599068 Ave neighs/atom = 149.767 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.201110641766, Press = 18.2109890865209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8673.04 -8673.04 -8838.7562 -8838.7562 320.58934 320.58934 87161.307 87161.307 2666.8309 2666.8309 64000 -8683.3459 -8683.3459 -8847.3723 -8847.3723 317.32016 317.32016 87240.199 87240.199 4308.1493 4308.1493 Loop time of 56.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.765 hours/ns, 17.620 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.093 | 56.093 | 56.093 | 0.0 | 98.84 Neigh | 0.074804 | 0.074804 | 0.074804 | 0.0 | 0.13 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41599 | 0.41599 | 0.41599 | 0.0 | 0.73 Other | | 0.06094 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597684 ave 597684 max 597684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597684 Ave neighs/atom = 149.421 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212266924114, Press = 17.9043542306754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8683.3459 -8683.3459 -8847.3723 -8847.3723 317.32016 317.32016 87240.199 87240.199 4308.1493 4308.1493 65000 -8687.0402 -8687.0402 -8847.9385 -8847.9385 311.26869 311.26869 87422.981 87422.981 -1730.3768 -1730.3768 Loop time of 55.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.082 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.753 | 54.753 | 54.753 | 0.0 | 99.01 Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.07 Comm | 0.088257 | 0.088257 | 0.088257 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36127 | 0.36127 | 0.36127 | 0.0 | 0.65 Other | | 0.06096 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598024 ave 598024 max 598024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598024 Ave neighs/atom = 149.506 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197068783276, Press = 17.5034636519471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8687.0402 -8687.0402 -8847.9385 -8847.9385 311.26869 311.26869 87422.981 87422.981 -1730.3768 -1730.3768 66000 -8690.4645 -8690.4645 -8851.6407 -8851.6407 311.80612 311.80612 87471.029 87471.029 -2560.6869 -2560.6869 Loop time of 54.5559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.330 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.791 | 53.791 | 53.791 | 0.0 | 98.60 Neigh | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.03 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59672 | 0.59672 | 0.59672 | 0.0 | 1.09 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598070 ave 598070 max 598070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598070 Ave neighs/atom = 149.518 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219232331254, Press = 16.9726505889831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8690.4645 -8690.4645 -8851.6407 -8851.6407 311.80612 311.80612 87471.029 87471.029 -2560.6869 -2560.6869 67000 -8684.2355 -8684.2355 -8849.2817 -8849.2817 319.29305 319.29305 87450.616 87450.616 1038.0026 1038.0026 Loop time of 56.3005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.639 hours/ns, 17.762 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.654 | 55.654 | 55.654 | 0.0 | 98.85 Neigh | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.07 Comm | 0.18832 | 0.18832 | 0.18832 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40074 | 0.40074 | 0.40074 | 0.0 | 0.71 Other | | 0.0207 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7361 ave 7361 max 7361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596126 ave 596126 max 596126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596126 Ave neighs/atom = 149.031 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228046070136, Press = 17.1187333602038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8684.2355 -8684.2355 -8849.2817 -8849.2817 319.29305 319.29305 87450.616 87450.616 1038.0026 1038.0026 68000 -8692.4253 -8692.4253 -8852.3786 -8852.3786 309.44047 309.44047 87511.653 87511.653 -3136.6276 -3136.6276 Loop time of 55.3806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.383 hours/ns, 18.057 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.709 | 54.709 | 54.709 | 0.0 | 98.79 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.11 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46855 | 0.46855 | 0.46855 | 0.0 | 0.85 Other | | 0.02096 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596744 ave 596744 max 596744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596744 Ave neighs/atom = 149.186 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.25246128991, Press = 16.072780428112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8692.4253 -8692.4253 -8852.3786 -8852.3786 309.44047 309.44047 87511.653 87511.653 -3136.6276 -3136.6276 69000 -8689.3334 -8689.3334 -8851.391 -8851.391 313.51156 313.51156 87466.216 87466.216 1542.9943 1542.9943 Loop time of 54.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.227 hours/ns, 18.243 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.208 | 54.208 | 54.208 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40843 | 0.40843 | 0.40843 | 0.0 | 0.75 Other | | 0.04099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7371 ave 7371 max 7371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596424 ave 596424 max 596424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596424 Ave neighs/atom = 149.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272503957592, Press = 16.2549894691619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8689.3334 -8689.3334 -8851.391 -8851.391 313.51156 313.51156 87466.216 87466.216 1542.9943 1542.9943 70000 -8692.3676 -8692.3676 -8856.398 -8856.398 317.32807 317.32807 87537.925 87537.925 1621.9968 1621.9968 Loop time of 56.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.788 hours/ns, 17.595 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.308 | 56.308 | 56.308 | 0.0 | 99.07 Neigh | 0.037914 | 0.037914 | 0.037914 | 0.0 | 0.07 Comm | 0.068178 | 0.068178 | 0.068178 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40051 | 0.40051 | 0.40051 | 0.0 | 0.70 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376 ave 7376 max 7376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596444 ave 596444 max 596444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596444 Ave neighs/atom = 149.111 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260118495041, Press = 16.4178601182763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8692.3676 -8692.3676 -8856.398 -8856.398 317.32807 317.32807 87537.925 87537.925 1621.9968 1621.9968 71000 -8688.2046 -8688.2046 -8853.5049 -8853.5049 319.78461 319.78461 87597.798 87597.798 1036.9389 1036.9389 Loop time of 54.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.04 | 54.04 | 54.04 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047503 | 0.047503 | 0.047503 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 0.62 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7366 ave 7366 max 7366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596478 ave 596478 max 596478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596478 Ave neighs/atom = 149.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255497207607, Press = 15.8392970860369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8688.2046 -8688.2046 -8853.5049 -8853.5049 319.78461 319.78461 87597.798 87597.798 1036.9389 1036.9389 72000 -8695.8299 -8695.8299 -8859.4684 -8859.4684 316.56993 316.56993 87667.471 87667.471 -360.11278 -360.11278 Loop time of 55.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.19 | 55.19 | 55.19 | 0.0 | 98.95 Neigh | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.07 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 0.68 Other | | 0.02083 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596006 ave 596006 max 596006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596006 Ave neighs/atom = 149.001 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240591801979, Press = 15.9136370121563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8695.8299 -8695.8299 -8859.4684 -8859.4684 316.56993 316.56993 87667.471 87667.471 -360.11278 -360.11278 73000 -8703.4064 -8703.4064 -8862.694 -8862.694 308.15275 308.15275 87718.791 87718.791 294.92103 294.92103 Loop time of 55.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.415 hours/ns, 18.020 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.901 | 54.901 | 54.901 | 0.0 | 98.93 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 0.18 Comm | 0.088844 | 0.088844 | 0.088844 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34132 | 0.34132 | 0.34132 | 0.0 | 0.62 Other | | 0.06078 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594968 ave 594968 max 594968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594968 Ave neighs/atom = 148.742 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235487428785, Press = 15.490002438099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8703.4064 -8703.4064 -8862.694 -8862.694 308.15275 308.15275 87718.791 87718.791 294.92103 294.92103 74000 -8700.6319 -8700.6319 -8862.7445 -8862.7445 313.61773 313.61773 87668.798 87668.798 1594.016 1594.016 Loop time of 55.1445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.523 | 54.523 | 54.523 | 0.0 | 98.87 Neigh | 0.056244 | 0.056244 | 0.056244 | 0.0 | 0.10 Comm | 0.071016 | 0.071016 | 0.071016 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41278 | 0.41278 | 0.41278 | 0.0 | 0.75 Other | | 0.08095 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7352 ave 7352 max 7352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594648 ave 594648 max 594648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594648 Ave neighs/atom = 148.662 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227891625567, Press = 15.6764751839137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8700.6319 -8700.6319 -8862.7445 -8862.7445 313.61773 313.61773 87668.798 87668.798 1594.016 1594.016 75000 -8712.1572 -8712.1572 -8872.2272 -8872.2272 309.66624 309.66624 87761.412 87761.412 945.59075 945.59075 Loop time of 55.0562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.293 hours/ns, 18.163 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.238 | 54.238 | 54.238 | 0.0 | 98.51 Neigh | 0.087581 | 0.087581 | 0.087581 | 0.0 | 0.16 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.50135 | 0.50135 | 0.50135 | 0.0 | 0.91 Other | | 0.1209 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594832 ave 594832 max 594832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594832 Ave neighs/atom = 148.708 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199809913466, Press = 15.2148971145657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8712.1572 -8712.1572 -8872.2272 -8872.2272 309.66624 309.66624 87761.412 87761.412 945.59075 945.59075 76000 -8708.3654 -8708.3654 -8870.8953 -8870.8953 314.42508 314.42508 87826.316 87826.316 -2563.4042 -2563.4042 Loop time of 60.1008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.695 hours/ns, 16.639 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.516 | 59.516 | 59.516 | 0.0 | 99.03 Neigh | 0.093514 | 0.093514 | 0.093514 | 0.0 | 0.16 Comm | 0.098385 | 0.098385 | 0.098385 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33162 | 0.33162 | 0.33162 | 0.0 | 0.55 Other | | 0.06079 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7353 ave 7353 max 7353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594442 ave 594442 max 594442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594442 Ave neighs/atom = 148.611 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198286655508, Press = 15.042059565253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8708.3654 -8708.3654 -8870.8953 -8870.8953 314.42508 314.42508 87826.316 87826.316 -2563.4042 -2563.4042 77000 -8712.1767 -8712.1767 -8875.5605 -8875.5605 316.07713 316.07713 87893.312 87893.312 -2936.9478 -2936.9478 Loop time of 61.1907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.997 hours/ns, 16.342 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.503 | 60.503 | 60.503 | 0.0 | 98.88 Neigh | 0.058655 | 0.058655 | 0.058655 | 0.0 | 0.10 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44067 | 0.44067 | 0.44067 | 0.0 | 0.72 Other | | 0.08075 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7367 ave 7367 max 7367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 594006 ave 594006 max 594006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 594006 Ave neighs/atom = 148.501 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.204218421177, Press = 14.4347726473229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8712.1767 -8712.1767 -8875.5605 -8875.5605 316.07713 316.07713 87893.312 87893.312 -2936.9478 -2936.9478 78000 -8709.9383 -8709.9383 -8873.6671 -8873.6671 316.74442 316.74442 87929.205 87929.205 -554.59768 -554.59768 Loop time of 60.0428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.679 hours/ns, 16.655 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.515 | 59.515 | 59.515 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097482 | 0.097482 | 0.097482 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40923 | 0.40923 | 0.40923 | 0.0 | 0.68 Other | | 0.02124 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7365 ave 7365 max 7365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593956 ave 593956 max 593956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593956 Ave neighs/atom = 148.489 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241317170142, Press = 14.8297575097684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8709.9383 -8709.9383 -8873.6671 -8873.6671 316.74442 316.74442 87929.205 87929.205 -554.59768 -554.59768 79000 -8717.5456 -8717.5456 -8879.768 -8879.768 313.83019 313.83019 87954.426 87954.426 1188.5901 1188.5901 Loop time of 60.065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.685 hours/ns, 16.649 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.52 | 59.52 | 59.52 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36004 | 0.36004 | 0.36004 | 0.0 | 0.60 Other | | 0.06065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7362 ave 7362 max 7362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593346 ave 593346 max 593346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593346 Ave neighs/atom = 148.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254114014156, Press = 14.5747672704042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8717.5456 -8717.5456 -8879.768 -8879.768 313.83019 313.83019 87954.426 87954.426 1188.5901 1188.5901 80000 -8725.4032 -8725.4032 -8884.578 -8884.578 307.93441 307.93441 87935.475 87935.475 199.38252 199.38252 Loop time of 59.8656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.704 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.262 | 59.262 | 59.262 | 0.0 | 98.99 Neigh | 0.094278 | 0.094278 | 0.094278 | 0.0 | 0.16 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34076 | 0.34076 | 0.34076 | 0.0 | 0.57 Other | | 0.02073 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7343 ave 7343 max 7343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 593078 ave 593078 max 593078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593078 Ave neighs/atom = 148.269 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247042240719, Press = 14.0515478300109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8725.4032 -8725.4032 -8884.578 -8884.578 307.93441 307.93441 87935.475 87935.475 199.38252 199.38252 81000 -8717.9177 -8717.9177 -8878.9965 -8878.9965 311.61801 311.61801 87979.988 87979.988 -879.7258 -879.7258 Loop time of 57.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.039 hours/ns, 17.319 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.134 | 57.134 | 57.134 | 0.0 | 98.95 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.06 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 0.73 Other | | 0.04064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592816 ave 592816 max 592816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592816 Ave neighs/atom = 148.204 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231053589365, Press = 13.7986411778397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8717.9177 -8717.9177 -8878.9965 -8878.9965 311.61801 311.61801 87979.988 87979.988 -879.7258 -879.7258 82000 -8724.1918 -8724.1918 -8887.166 -8887.166 315.28453 315.28453 88068.369 88068.369 -1220.3982 -1220.3982 Loop time of 63.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.500 hours/ns, 15.873 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.215 | 62.215 | 62.215 | 0.0 | 98.75 Neigh | 0.11382 | 0.11382 | 0.11382 | 0.0 | 0.18 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45224 | 0.45224 | 0.45224 | 0.0 | 0.72 Other | | 0.07057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592572 ave 592572 max 592572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592572 Ave neighs/atom = 148.143 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246206960828, Press = 14.1618184383869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8724.1918 -8724.1918 -8887.166 -8887.166 315.28453 315.28453 88068.369 88068.369 -1220.3982 -1220.3982 83000 -8722.6792 -8722.6792 -8885.0602 -8885.0602 314.13714 314.13714 88131.459 88131.459 -21.122874 -21.122874 Loop time of 67.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.680 hours/ns, 14.870 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.503 | 66.503 | 66.503 | 0.0 | 98.89 Neigh | 0.082363 | 0.082363 | 0.082363 | 0.0 | 0.12 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49458 | 0.49458 | 0.49458 | 0.0 | 0.74 Other | | 0.0609 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7351 ave 7351 max 7351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592618 ave 592618 max 592618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592618 Ave neighs/atom = 148.155 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273529035909, Press = 13.4447167010347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8722.6792 -8722.6792 -8885.0602 -8885.0602 314.13714 314.13714 88131.459 88131.459 -21.122874 -21.122874 84000 -8722.7513 -8722.7513 -8883.9508 -8883.9508 311.85141 311.85141 88095.224 88095.224 2559.9405 2559.9405 Loop time of 67.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.695 hours/ns, 14.858 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.59 | 66.59 | 66.59 | 0.0 | 98.94 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.20 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38946 | 0.38946 | 0.38946 | 0.0 | 0.58 Other | | 0.07054 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7345 ave 7345 max 7345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592400 ave 592400 max 592400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592400 Ave neighs/atom = 148.1 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.274998861604, Press = 13.4227151831441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8722.7513 -8722.7513 -8883.9508 -8883.9508 311.85141 311.85141 88095.224 88095.224 2559.9405 2559.9405 85000 -8728.4645 -8728.4645 -8889.6377 -8889.6377 311.80045 311.80045 88140.85 88140.85 1006.809 1006.809 Loop time of 67.3215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.700 hours/ns, 14.854 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.695 | 66.695 | 66.695 | 0.0 | 99.07 Neigh | 0.058965 | 0.058965 | 0.058965 | 0.0 | 0.09 Comm | 0.099545 | 0.099545 | 0.099545 | 0.0 | 0.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.44258 | 0.44258 | 0.44258 | 0.0 | 0.66 Other | | 0.02497 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7347 ave 7347 max 7347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 592028 ave 592028 max 592028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592028 Ave neighs/atom = 148.007 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.304691300013, Press = 13.4904052944039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8728.4645 -8728.4645 -8889.6377 -8889.6377 311.80045 311.80045 88140.85 88140.85 1006.809 1006.809 86000 -8723.1787 -8723.1787 -8888.059 -8888.059 318.97205 318.97205 88257.057 88257.057 203.4824 203.4824 Loop time of 67.119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.644 hours/ns, 14.899 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.342 | 66.342 | 66.342 | 0.0 | 98.84 Neigh | 0.095704 | 0.095704 | 0.095704 | 0.0 | 0.14 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49144 | 0.49144 | 0.49144 | 0.0 | 0.73 Other | | 0.06214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7334 ave 7334 max 7334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591110 ave 591110 max 591110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591110 Ave neighs/atom = 147.778 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311586451467, Press = 13.2049982551641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8723.1787 -8723.1787 -8888.059 -8888.059 318.97205 318.97205 88257.057 88257.057 203.4824 203.4824 87000 -8731.0684 -8731.0684 -8893.9438 -8893.9438 315.09357 315.09357 88259.835 88259.835 -1729.97 -1729.97 Loop time of 67.1802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.661 hours/ns, 14.885 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.423 | 66.423 | 66.423 | 0.0 | 98.87 Neigh | 0.094866 | 0.094866 | 0.094866 | 0.0 | 0.14 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43445 | 0.43445 | 0.43445 | 0.0 | 0.65 Other | | 0.06056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591372 ave 591372 max 591372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591372 Ave neighs/atom = 147.843 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.320978302875, Press = 12.8690477934003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8731.0684 -8731.0684 -8893.9438 -8893.9438 315.09357 315.09357 88259.835 88259.835 -1729.97 -1729.97 88000 -8735.2655 -8735.2655 -8893.8983 -8893.8983 306.8859 306.8859 88264.683 88264.683 -1196.8627 -1196.8627 Loop time of 66.926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.591 hours/ns, 14.942 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.218 | 66.218 | 66.218 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46941 | 0.46941 | 0.46941 | 0.0 | 0.70 Other | | 0.09166 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7335 ave 7335 max 7335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591278 ave 591278 max 591278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591278 Ave neighs/atom = 147.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.334923128622, Press = 13.1475031847664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8735.2655 -8735.2655 -8893.8983 -8893.8983 306.8859 306.8859 88264.683 88264.683 -1196.8627 -1196.8627 89000 -8728.9703 -8728.9703 -8891.5085 -8891.5085 314.4411 314.4411 88290.756 88290.756 740.0542 740.0542 Loop time of 65.0122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.059 hours/ns, 15.382 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.436 | 64.436 | 64.436 | 0.0 | 99.11 Neigh | 0.036909 | 0.036909 | 0.036909 | 0.0 | 0.06 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37076 | 0.37076 | 0.37076 | 0.0 | 0.57 Other | | 0.04069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591190 ave 591190 max 591190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591190 Ave neighs/atom = 147.798 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.348382406699, Press = 12.934375850945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8728.9703 -8728.9703 -8891.5085 -8891.5085 314.4411 314.4411 88290.756 88290.756 740.0542 740.0542 90000 -8735.1283 -8735.1283 -8895.9346 -8895.9346 311.09051 311.09051 88321.63 88321.63 2363.5603 2363.5603 Loop time of 65.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.277 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.859 | 64.859 | 64.859 | 0.0 | 99.09 Neigh | 0.059128 | 0.059128 | 0.059128 | 0.0 | 0.09 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3908 | 0.3908 | 0.3908 | 0.0 | 0.60 Other | | 0.02053 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7340 ave 7340 max 7340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591020 ave 591020 max 591020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591020 Ave neighs/atom = 147.755 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.349341837241, Press = 12.3234666762521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8735.1283 -8735.1283 -8895.9346 -8895.9346 311.09051 311.09051 88321.63 88321.63 2363.5603 2363.5603 91000 -8734.1201 -8734.1201 -8897.9818 -8897.9818 317.00152 317.00152 88273.98 88273.98 1188.8496 1188.8496 Loop time of 64.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.505 | 63.505 | 63.505 | 0.0 | 99.03 Neigh | 0.05793 | 0.05793 | 0.05793 | 0.0 | 0.09 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3811 | 0.3811 | 0.3811 | 0.0 | 0.59 Other | | 0.07392 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7338 ave 7338 max 7338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590450 ave 590450 max 590450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590450 Ave neighs/atom = 147.613 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.370721616296, Press = 12.803652336568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8734.1201 -8734.1201 -8897.9818 -8897.9818 317.00152 317.00152 88273.98 88273.98 1188.8496 1188.8496 92000 -8739.9132 -8739.9132 -8901.4274 -8901.4274 312.46017 312.46017 88354.549 88354.549 -1737.219 -1737.219 Loop time of 65.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.312 hours/ns, 15.170 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.117 | 65.117 | 65.117 | 0.0 | 98.78 Neigh | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.09 Comm | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45768 | 0.45768 | 0.45768 | 0.0 | 0.69 Other | | 0.08074 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7325 ave 7325 max 7325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590476 ave 590476 max 590476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590476 Ave neighs/atom = 147.619 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377053906021, Press = 12.2537141072519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8739.9132 -8739.9132 -8901.4274 -8901.4274 312.46017 312.46017 88354.549 88354.549 -1737.219 -1737.219 93000 -8737.1996 -8737.1996 -8900.3067 -8900.3067 315.54183 315.54183 88438.069 88438.069 -1068.9481 -1068.9481 Loop time of 64.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.904 hours/ns, 15.515 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.639 | 63.639 | 63.639 | 0.0 | 98.73 Neigh | 0.058606 | 0.058606 | 0.058606 | 0.0 | 0.09 Comm | 0.24702 | 0.24702 | 0.24702 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45089 | 0.45089 | 0.45089 | 0.0 | 0.70 Other | | 0.0604 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7329 ave 7329 max 7329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590810 ave 590810 max 590810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590810 Ave neighs/atom = 147.702 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392996154694, Press = 12.1764550881786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8737.1996 -8737.1996 -8900.3067 -8900.3067 315.54183 315.54183 88438.069 88438.069 -1068.9481 -1068.9481 94000 -8737.8172 -8737.8172 -8902.4103 -8902.4103 318.41648 318.41648 88570.447 88570.447 -499.67206 -499.67206 Loop time of 61.8649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.185 hours/ns, 16.164 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.109 | 61.109 | 61.109 | 0.0 | 98.78 Neigh | 0.05684 | 0.05684 | 0.05684 | 0.0 | 0.09 Comm | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43034 | 0.43034 | 0.43034 | 0.0 | 0.70 Other | | 0.08077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589364 ave 589364 max 589364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589364 Ave neighs/atom = 147.341 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388342413332, Press = 12.3396198454516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8737.8172 -8737.8172 -8902.4103 -8902.4103 318.41648 318.41648 88570.447 88570.447 -499.67206 -499.67206 95000 -8740.9859 -8740.9859 -8902.4158 -8902.4158 312.29698 312.29698 88473.941 88473.941 2273.0479 2273.0479 Loop time of 62.224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.284 hours/ns, 16.071 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.529 | 61.529 | 61.529 | 0.0 | 98.88 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 0.06 Comm | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39875 | 0.39875 | 0.39875 | 0.0 | 0.64 Other | | 0.072 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7314 ave 7314 max 7314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590024 ave 590024 max 590024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590024 Ave neighs/atom = 147.506 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393876985904, Press = 12.073260456621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8740.9859 -8740.9859 -8902.4158 -8902.4158 312.29698 312.29698 88473.941 88473.941 2273.0479 2273.0479 96000 -8742.5885 -8742.5885 -8905.2519 -8905.2519 314.68346 314.68346 88578.253 88578.253 663.93481 663.93481 Loop time of 59.7231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.590 hours/ns, 16.744 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.176 | 59.176 | 59.176 | 0.0 | 99.08 Neigh | 0.054253 | 0.054253 | 0.054253 | 0.0 | 0.09 Comm | 0.063121 | 0.063121 | 0.063121 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.64 Other | | 0.0505 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7328 ave 7328 max 7328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590008 ave 590008 max 590008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590008 Ave neighs/atom = 147.502 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41091405881, Press = 11.6815245586673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8742.5885 -8742.5885 -8905.2519 -8905.2519 314.68346 314.68346 88578.253 88578.253 663.93481 663.93481 97000 -8735.2019 -8735.2019 -8900.2353 -8900.2353 319.2684 319.2684 88596.665 88596.665 -2898.8591 -2898.8591 Loop time of 60.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.888 hours/ns, 16.448 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.11 | 60.11 | 60.11 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33988 | 0.33988 | 0.33988 | 0.0 | 0.56 Other | | 0.1208 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7299 ave 7299 max 7299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589522 ave 589522 max 589522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589522 Ave neighs/atom = 147.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413122766238, Press = 11.6266942440753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8735.2019 -8735.2019 -8900.2353 -8900.2353 319.2684 319.2684 88596.665 88596.665 -2898.8591 -2898.8591 98000 -8744.3805 -8744.3805 -8906.6774 -8906.6774 313.9744 313.9744 88492.592 88492.592 -261.19669 -261.19669 Loop time of 58.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.192 hours/ns, 17.155 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.58 | 57.58 | 57.58 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45075 | 0.45075 | 0.45075 | 0.0 | 0.77 Other | | 0.1124 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7298 ave 7298 max 7298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588986 ave 588986 max 588986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588986 Ave neighs/atom = 147.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420799714644, Press = 11.3756628003919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8744.3805 -8744.3805 -8906.6774 -8906.6774 313.9744 313.9744 88492.592 88492.592 -261.19669 -261.19669 99000 -8743.827 -8743.827 -8906.9228 -8906.9228 315.52002 315.52002 88606.723 88606.723 -2029.7724 -2029.7724 Loop time of 60.106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.696 hours/ns, 16.637 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.42 | 59.42 | 59.42 | 0.0 | 98.86 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.06 Comm | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38022 | 0.38022 | 0.38022 | 0.0 | 0.63 Other | | 0.0808 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588940 ave 588940 max 588940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588940 Ave neighs/atom = 147.235 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.398506570862, Press = 10.9662530002412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8743.827 -8743.827 -8906.9228 -8906.9228 315.52002 315.52002 88606.723 88606.723 -2029.7724 -2029.7724 100000 -8751.0527 -8751.0527 -8912.8376 -8912.8376 312.98387 312.98387 88674.983 88674.983 -677.33524 -677.33524 Loop time of 61.0982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.447 | 60.447 | 60.447 | 0.0 | 98.93 Neigh | 0.033265 | 0.033265 | 0.033265 | 0.0 | 0.05 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40956 | 0.40956 | 0.40956 | 0.0 | 0.67 Other | | 0.06069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588676 ave 588676 max 588676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588676 Ave neighs/atom = 147.169 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387103474529, Press = 11.1189267833278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8751.0527 -8751.0527 -8912.8376 -8912.8376 312.98387 312.98387 88674.983 88674.983 -677.33524 -677.33524 101000 -8747.4463 -8747.4463 -8909.9771 -8909.9771 314.42687 314.42687 88729.603 88729.603 -1730.3003 -1730.3003 Loop time of 62.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.314 hours/ns, 16.043 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.559 | 61.559 | 61.559 | 0.0 | 98.76 Neigh | 0.058394 | 0.058394 | 0.058394 | 0.0 | 0.09 Comm | 0.067337 | 0.067337 | 0.067337 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58261 | 0.58261 | 0.58261 | 0.0 | 0.93 Other | | 0.06388 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280 ave 7280 max 7280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588780 ave 588780 max 588780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588780 Ave neighs/atom = 147.195 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36956996506, Press = 10.8397031145725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8747.4463 -8747.4463 -8909.9771 -8909.9771 314.42687 314.42687 88729.603 88729.603 -1730.3003 -1730.3003 102000 -8753.8417 -8753.8417 -8916.7356 -8916.7356 315.12919 315.12919 88859.44 88859.44 714.26262 714.26262 Loop time of 59.2128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.355 | 58.355 | 58.355 | 0.0 | 98.55 Neigh | 0.15604 | 0.15604 | 0.15604 | 0.0 | 0.26 Comm | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 0.84 Other | | 0.04057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587592 ave 587592 max 587592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587592 Ave neighs/atom = 146.898 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.367923956708, Press = 11.2261483452811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8753.8417 -8753.8417 -8916.7356 -8916.7356 315.12919 315.12919 88859.44 88859.44 714.26262 714.26262 103000 -8753.3295 -8753.3295 -8916.1653 -8916.1653 315.01687 315.01687 88946.014 88946.014 -3000.6263 -3000.6263 Loop time of 59.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.895 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.472 | 58.472 | 58.472 | 0.0 | 98.79 Neigh | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.10 Comm | 0.17769 | 0.17769 | 0.17769 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46092 | 0.46092 | 0.46092 | 0.0 | 0.78 Other | | 0.02051 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7307 ave 7307 max 7307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587246 ave 587246 max 587246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587246 Ave neighs/atom = 146.811 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.355345350376, Press = 10.9261621987267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8753.3295 -8753.3295 -8916.1653 -8916.1653 315.01687 315.01687 88946.014 88946.014 -3000.6263 -3000.6263 104000 -8760.0307 -8760.0307 -8920.1356 -8920.1356 309.73392 309.73392 89076.591 89076.591 512.02664 512.02664 Loop time of 57.2414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.900 hours/ns, 17.470 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.656 | 56.656 | 56.656 | 0.0 | 98.98 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.07 Comm | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35999 | 0.35999 | 0.35999 | 0.0 | 0.63 Other | | 0.04047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586582 ave 586582 max 586582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586582 Ave neighs/atom = 146.645 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350928877408, Press = 10.8760693995723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8760.0307 -8760.0307 -8920.1356 -8920.1356 309.73392 309.73392 89076.591 89076.591 512.02664 512.02664 105000 -8755.7466 -8755.7466 -8920.2066 -8920.2066 318.15892 318.15892 89130.594 89130.594 -1464.7151 -1464.7151 Loop time of 59.0842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.412 hours/ns, 16.925 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.37 | 58.37 | 58.37 | 0.0 | 98.79 Neigh | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.10 Comm | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44661 | 0.44661 | 0.44661 | 0.0 | 0.76 Other | | 0.06074 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7301 ave 7301 max 7301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586106 ave 586106 max 586106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586106 Ave neighs/atom = 146.526 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.349187764486, Press = 10.7115164346759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8755.7466 -8755.7466 -8920.2066 -8920.2066 318.15892 318.15892 89130.594 89130.594 -1464.7151 -1464.7151 106000 -8760.0462 -8760.0462 -8928.288 -8928.288 325.47515 325.47515 89133.752 89133.752 -332.64133 -332.64133 Loop time of 56.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.677 hours/ns, 17.719 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.949 | 55.949 | 55.949 | 0.0 | 99.14 Neigh | 0.057758 | 0.057758 | 0.057758 | 0.0 | 0.10 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28085 | 0.28085 | 0.28085 | 0.0 | 0.50 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7297 ave 7297 max 7297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586994 ave 586994 max 586994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586994 Ave neighs/atom = 146.749 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.345071706241, Press = 10.7009898285211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8760.0462 -8760.0462 -8928.288 -8928.288 325.47515 325.47515 89133.752 89133.752 -332.64133 -332.64133 107000 -8766.3031 -8766.3031 -8927.7853 -8927.7853 312.39824 312.39824 89181.867 89181.867 2464.9562 2464.9562 Loop time of 52.7827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.662 hours/ns, 18.946 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.249 | 52.249 | 52.249 | 0.0 | 98.99 Neigh | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.19 Comm | 0.077564 | 0.077564 | 0.077564 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32709 | 0.32709 | 0.32709 | 0.0 | 0.62 Other | | 0.0306 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7276 ave 7276 max 7276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 585568 ave 585568 max 585568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585568 Ave neighs/atom = 146.392 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343165521123, Press = 10.3846363633586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8766.3031 -8766.3031 -8927.7853 -8927.7853 312.39824 312.39824 89181.867 89181.867 2464.9562 2464.9562 108000 -8782.2746 -8782.2746 -8942.6746 -8942.6746 310.30462 310.30462 89399.784 89399.784 1665.0926 1665.0926 Loop time of 53.3037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.807 hours/ns, 18.760 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.75 | 52.75 | 52.75 | 0.0 | 98.96 Neigh | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.24 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28029 | 0.28029 | 0.28029 | 0.0 | 0.53 Other | | 0.04048 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584112 ave 584112 max 584112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584112 Ave neighs/atom = 146.028 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343972950006, Press = 10.5078142668383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8782.2746 -8782.2746 -8942.6746 -8942.6746 310.30462 310.30462 89399.784 89399.784 1665.0926 1665.0926 109000 -8792.156 -8792.156 -8950.1663 -8950.1663 305.68169 305.68169 89452.741 89452.741 1102.9793 1102.9793 Loop time of 49.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.876 hours/ns, 20.019 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.366 | 49.366 | 49.366 | 0.0 | 98.82 Neigh | 0.077174 | 0.077174 | 0.077174 | 0.0 | 0.15 Comm | 0.087672 | 0.087672 | 0.087672 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36196 | 0.36196 | 0.36196 | 0.0 | 0.72 Other | | 0.06089 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7259 ave 7259 max 7259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584014 ave 584014 max 584014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584014 Ave neighs/atom = 146.004 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.335562682395, Press = 10.3670943694192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8792.156 -8792.156 -8950.1663 -8950.1663 305.68169 305.68169 89452.741 89452.741 1102.9793 1102.9793 110000 -8787.993 -8787.993 -8951.7455 -8951.7455 316.79047 316.79047 89511.302 89511.302 -1263.9082 -1263.9082 Loop time of 50.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.919 hours/ns, 19.957 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.638 | 49.638 | 49.638 | 0.0 | 99.06 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.08 Comm | 0.067694 | 0.067694 | 0.067694 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 0.68 Other | | 0.02052 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7279 ave 7279 max 7279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584662 ave 584662 max 584662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584662 Ave neighs/atom = 146.166 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.325249589092, Press = 10.198149717893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8787.993 -8787.993 -8951.7455 -8951.7455 316.79047 316.79047 89511.302 89511.302 -1263.9082 -1263.9082 111000 -8793.6575 -8793.6575 -8957.919 -8957.919 317.77507 317.77507 89620.337 89620.337 3561.9916 3561.9916 Loop time of 51.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.668 ns/day, 14.392 hours/ns, 19.301 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.293 | 51.293 | 51.293 | 0.0 | 99.00 Neigh | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.24 Comm | 0.06801 | 0.06801 | 0.06801 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2624 | 0.2624 | 0.2624 | 0.0 | 0.51 Other | | 0.06078 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 584216 ave 584216 max 584216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584216 Ave neighs/atom = 146.054 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.341417519477, Press = 9.89603467604225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8793.6575 -8793.6575 -8957.919 -8957.919 317.77507 317.77507 89620.337 89620.337 3561.9916 3561.9916 112000 -8801.6985 -8801.6985 -8961.0765 -8961.0765 308.32755 308.32755 89662.178 89662.178 -135.50049 -135.50049 Loop time of 55.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.373 hours/ns, 18.069 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.721 | 54.721 | 54.721 | 0.0 | 98.88 Neigh | 0.073426 | 0.073426 | 0.073426 | 0.0 | 0.13 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40361 | 0.40361 | 0.40361 | 0.0 | 0.73 Other | | 0.04119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268 ave 7268 max 7268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582844 ave 582844 max 582844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582844 Ave neighs/atom = 145.711 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.331415886411, Press = 10.0516215345225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8801.6985 -8801.6985 -8961.0765 -8961.0765 308.32755 308.32755 89662.178 89662.178 -135.50049 -135.50049 113000 -8800.4306 -8800.4306 -8964.3957 -8964.3957 317.20165 317.20165 89687.715 89687.715 105.74094 105.74094 Loop time of 58.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.265 hours/ns, 17.078 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.038 | 58.038 | 58.038 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092946 | 0.092946 | 0.092946 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35587 | 0.35587 | 0.35587 | 0.0 | 0.61 Other | | 0.06918 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582886 ave 582886 max 582886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582886 Ave neighs/atom = 145.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.320683913834, Press = 9.7439940975372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8800.4306 -8800.4306 -8964.3957 -8964.3957 317.20165 317.20165 89687.715 89687.715 105.74094 105.74094 114000 -8806.2932 -8806.2932 -8971.3929 -8971.3929 319.39639 319.39639 89905.055 89905.055 -5166.9876 -5166.9876 Loop time of 56.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.630 hours/ns, 17.772 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.699 | 55.699 | 55.699 | 0.0 | 98.99 Neigh | 0.057947 | 0.057947 | 0.057947 | 0.0 | 0.10 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32683 | 0.32683 | 0.32683 | 0.0 | 0.58 Other | | 0.04218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581566 ave 581566 max 581566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581566 Ave neighs/atom = 145.392 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.322143411051, Press = 9.74423372921244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8806.2932 -8806.2932 -8971.3929 -8971.3929 319.39639 319.39639 89905.055 89905.055 -5166.9876 -5166.9876 115000 -8811.1638 -8811.1638 -8969.9114 -8969.9114 307.10801 307.10801 89937.327 89937.327 -2472.5267 -2472.5267 Loop time of 61.5494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.969 | 60.969 | 60.969 | 0.0 | 99.06 Neigh | 0.018324 | 0.018324 | 0.018324 | 0.0 | 0.03 Comm | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38767 | 0.38767 | 0.38767 | 0.0 | 0.63 Other | | 0.02254 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581924 ave 581924 max 581924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581924 Ave neighs/atom = 145.481 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.300024024462, Press = 9.7325297482941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8811.1638 -8811.1638 -8969.9114 -8969.9114 307.10801 307.10801 89937.327 89937.327 -2472.5267 -2472.5267 116000 -8812.9874 -8812.9874 -8974.2825 -8974.2825 312.03647 312.03647 89929.934 89929.934 -1623.196 -1623.196 Loop time of 54.739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.205 hours/ns, 18.269 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.048 | 54.048 | 54.048 | 0.0 | 98.74 Neigh | 0.019229 | 0.019229 | 0.019229 | 0.0 | 0.04 Comm | 0.12268 | 0.12268 | 0.12268 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39815 | 0.39815 | 0.39815 | 0.0 | 0.73 Other | | 0.1513 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580882 ave 580882 max 580882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580882 Ave neighs/atom = 145.22 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.295945291936, Press = 9.80293744059574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8812.9874 -8812.9874 -8974.2825 -8974.2825 312.03647 312.03647 89929.934 89929.934 -1623.196 -1623.196 117000 -8812.4324 -8812.4324 -8975.0963 -8975.0963 314.68434 314.68434 90000.372 90000.372 -1989.8961 -1989.8961 Loop time of 51.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.371 hours/ns, 19.328 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.136 | 51.136 | 51.136 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40837 | 0.40837 | 0.40837 | 0.0 | 0.79 Other | | 0.04197 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581290 ave 581290 max 581290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581290 Ave neighs/atom = 145.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.285818806395, Press = 9.31578728969087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8812.4324 -8812.4324 -8975.0963 -8975.0963 314.68434 314.68434 90000.372 90000.372 -1989.8961 -1989.8961 118000 -8808.8383 -8808.8383 -8976.2481 -8976.2481 323.86568 323.86568 90090.697 90090.697 907.10069 907.10069 Loop time of 53.6119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.653 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.147 | 53.147 | 53.147 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31114 | 0.31114 | 0.31114 | 0.0 | 0.58 Other | | 0.0427 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580872 ave 580872 max 580872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580872 Ave neighs/atom = 145.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.292866889487, Press = 9.43587912116275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8808.8383 -8808.8383 -8976.2481 -8976.2481 323.86568 323.86568 90090.697 90090.697 907.10069 907.10069 119000 -8815.1232 -8815.1232 -8978.8239 -8978.8239 316.69002 316.69002 90096.526 90096.526 499.65593 499.65593 Loop time of 64.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.780 hours/ns, 15.623 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.261 | 63.261 | 63.261 | 0.0 | 98.83 Neigh | 0.095434 | 0.095434 | 0.095434 | 0.0 | 0.15 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.46822 | 0.46822 | 0.46822 | 0.0 | 0.73 Other | | 0.05389 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580134 ave 580134 max 580134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580134 Ave neighs/atom = 145.034 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.313188381352, Press = 9.45283264370176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8815.1232 -8815.1232 -8978.8239 -8978.8239 316.69002 316.69002 90096.526 90096.526 499.65593 499.65593 120000 -8817.897 -8817.897 -8978.0969 -8978.0969 309.9176 309.9176 90197.559 90197.559 2684.2147 2684.2147 Loop time of 66.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.397 hours/ns, 15.099 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.72 | 65.72 | 65.72 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07147 | 0.07147 | 0.07147 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39437 | 0.39437 | 0.39437 | 0.0 | 0.60 Other | | 0.04357 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580090 ave 580090 max 580090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580090 Ave neighs/atom = 145.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.317065494718, Press = 9.23432374616658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8817.897 -8817.897 -8978.0969 -8978.0969 309.9176 309.9176 90197.559 90197.559 2684.2147 2684.2147 121000 -8814.563 -8814.563 -8978.7672 -8978.7672 317.66422 317.66422 90237.063 90237.063 -1241.3573 -1241.3573 Loop time of 66.107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.511 | 65.511 | 65.511 | 0.0 | 99.10 Neigh | 0.039569 | 0.039569 | 0.039569 | 0.0 | 0.06 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34084 | 0.34084 | 0.34084 | 0.0 | 0.52 Other | | 0.04222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7274 ave 7274 max 7274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580088 ave 580088 max 580088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580088 Ave neighs/atom = 145.022 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.32798831657, Press = 9.03956437992614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8814.563 -8814.563 -8978.7672 -8978.7672 317.66422 317.66422 90237.063 90237.063 -1241.3573 -1241.3573 122000 -8820.5828 -8820.5828 -8981.3337 -8981.3337 310.98334 310.98334 90311.868 90311.868 -378.49849 -378.49849 Loop time of 63.715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.699 hours/ns, 15.695 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.011 | 63.011 | 63.011 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17137 | 0.17137 | 0.17137 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4903 | 0.4903 | 0.4903 | 0.0 | 0.77 Other | | 0.04247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579410 ave 579410 max 579410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579410 Ave neighs/atom = 144.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.327894801273, Press = 8.87527035579465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8820.5828 -8820.5828 -8981.3337 -8981.3337 310.98334 310.98334 90311.868 90311.868 -378.49849 -378.49849 123000 -8822.2675 -8822.2675 -8984.071 -8984.071 313.01988 313.01988 90286.153 90286.153 4655.7766 4655.7766 Loop time of 63.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.735 hours/ns, 15.662 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.165 | 63.165 | 63.165 | 0.0 | 98.93 Neigh | 0.03848 | 0.03848 | 0.03848 | 0.0 | 0.06 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43052 | 0.43052 | 0.43052 | 0.0 | 0.67 Other | | 0.08281 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579686 ave 579686 max 579686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579686 Ave neighs/atom = 144.922 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.33368985438, Press = 9.36390775019508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8822.2675 -8822.2675 -8984.071 -8984.071 313.01988 313.01988 90286.153 90286.153 4655.7766 4655.7766 124000 -8822.8714 -8822.8714 -8985.6225 -8985.6225 314.85297 314.85297 90340.946 90340.946 -1800.4631 -1800.4631 Loop time of 63.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.537 hours/ns, 15.839 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.486 | 62.486 | 62.486 | 0.0 | 98.97 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.03 Comm | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41802 | 0.41802 | 0.41802 | 0.0 | 0.66 Other | | 0.0417 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579188 ave 579188 max 579188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579188 Ave neighs/atom = 144.797 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.341233782166, Press = 9.1846752511107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8822.8714 -8822.8714 -8985.6225 -8985.6225 314.85297 314.85297 90340.946 90340.946 -1800.4631 -1800.4631 125000 -8828.1202 -8828.1202 -8986.7854 -8986.7854 306.94862 306.94862 90216.747 90216.747 3762.8314 3762.8314 Loop time of 57.3017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.508 ns/day, 15.917 hours/ns, 17.451 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.819 | 56.819 | 56.819 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091133 | 0.091133 | 0.091133 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 0.61 Other | | 0.04167 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7264 ave 7264 max 7264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578804 ave 578804 max 578804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578804 Ave neighs/atom = 144.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.343443477272, Press = 9.13162915182998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8828.1202 -8828.1202 -8986.7854 -8986.7854 306.94862 306.94862 90216.747 90216.747 3762.8314 3762.8314 126000 -8824.5785 -8824.5785 -8983.5693 -8983.5693 307.57842 307.57842 90282.259 90282.259 1405.9973 1405.9973 Loop time of 58.944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.373 hours/ns, 16.965 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.413 | 58.413 | 58.413 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37667 | 0.37667 | 0.37667 | 0.0 | 0.64 Other | | 0.022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579560 ave 579560 max 579560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579560 Ave neighs/atom = 144.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.325898660701, Press = 9.09083563642732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8824.5785 -8824.5785 -8983.5693 -8983.5693 307.57842 307.57842 90282.259 90282.259 1405.9973 1405.9973 127000 -8830.619 -8830.619 -8991.0687 -8991.0687 310.40075 310.40075 90291.188 90291.188 2002.5952 2002.5952 Loop time of 57.7191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.033 hours/ns, 17.325 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.989 | 56.989 | 56.989 | 0.0 | 98.74 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 0.06 Comm | 0.23246 | 0.23246 | 0.23246 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41138 | 0.41138 | 0.41138 | 0.0 | 0.71 Other | | 0.05159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578942 ave 578942 max 578942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578942 Ave neighs/atom = 144.736 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.315674221562, Press = 8.98869277249547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8830.619 -8830.619 -8991.0687 -8991.0687 310.40075 310.40075 90291.188 90291.188 2002.5952 2002.5952 128000 -8821.5555 -8821.5555 -8985.3903 -8985.3903 316.94943 316.94943 90352.999 90352.999 -211.47077 -211.47077 Loop time of 59.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.426 hours/ns, 16.911 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.425 | 58.425 | 58.425 | 0.0 | 98.80 Neigh | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.23 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4041 | 0.4041 | 0.4041 | 0.0 | 0.68 Other | | 0.059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7266 ave 7266 max 7266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 579184 ave 579184 max 579184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579184 Ave neighs/atom = 144.796 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.328272333426, Press = 8.73340646794321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8821.5555 -8821.5555 -8985.3903 -8985.3903 316.94943 316.94943 90352.999 90352.999 -211.47077 -211.47077 129000 -8829.8799 -8829.8799 -8991.371 -8991.371 312.4155 312.4155 90456.186 90456.186 -1490.9748 -1490.9748 Loop time of 56.7538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.522 ns/day, 15.765 hours/ns, 17.620 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.247 | 56.247 | 56.247 | 0.0 | 99.11 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.03 Comm | 0.085648 | 0.085648 | 0.085648 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38022 | 0.38022 | 0.38022 | 0.0 | 0.67 Other | | 0.0221 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578446 ave 578446 max 578446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578446 Ave neighs/atom = 144.612 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.332744033208, Press = 8.75193182182067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8829.8799 -8829.8799 -8991.371 -8991.371 312.4155 312.4155 90456.186 90456.186 -1490.9748 -1490.9748 130000 -8822.8745 -8822.8745 -8988.1543 -8988.1543 319.74501 319.74501 90361.847 90361.847 -290.49842 -290.49842 Loop time of 60.6508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.847 hours/ns, 16.488 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.956 | 59.956 | 59.956 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092422 | 0.092422 | 0.092422 | 0.0 | 0.15 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.51089 | 0.51089 | 0.51089 | 0.0 | 0.84 Other | | 0.09197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578158 ave 578158 max 578158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578158 Ave neighs/atom = 144.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.345604770144, Press = 8.6615540369625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8822.8745 -8822.8745 -8988.1543 -8988.1543 319.74501 319.74501 90361.847 90361.847 -290.49842 -290.49842 131000 -8831.5223 -8831.5223 -8992.929 -8992.929 312.25206 312.25206 90454.058 90454.058 -3223.8119 -3223.8119 Loop time of 60.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.799 hours/ns, 16.536 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.869 | 59.869 | 59.869 | 0.0 | 99.00 Neigh | 0.075906 | 0.075906 | 0.075906 | 0.0 | 0.13 Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.32404 | 0.32404 | 0.32404 | 0.0 | 0.54 Other | | 0.06243 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578838 ave 578838 max 578838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578838 Ave neighs/atom = 144.709 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354056889897, Press = 8.71902599091237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8831.5223 -8831.5223 -8992.929 -8992.929 312.25206 312.25206 90454.058 90454.058 -3223.8119 -3223.8119 132000 -8828.2138 -8828.2138 -8992.1617 -8992.1617 317.16831 317.16831 90435.292 90435.292 -1023.0733 -1023.0733 Loop time of 58.4677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.241 hours/ns, 17.103 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.862 | 57.862 | 57.862 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13141 | 0.13141 | 0.13141 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43108 | 0.43108 | 0.43108 | 0.0 | 0.74 Other | | 0.04279 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578270 ave 578270 max 578270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578270 Ave neighs/atom = 144.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35974322012, Press = 8.65609982794172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8828.2138 -8828.2138 -8992.1617 -8992.1617 317.16831 317.16831 90435.292 90435.292 -1023.0733 -1023.0733 133000 -8833.8119 -8833.8119 -8995.1804 -8995.1804 312.1784 312.1784 90441.857 90441.857 1291.9431 1291.9431 Loop time of 57.7061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.029 hours/ns, 17.329 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.943 | 56.943 | 56.943 | 0.0 | 98.68 Neigh | 0.086084 | 0.086084 | 0.086084 | 0.0 | 0.15 Comm | 0.085625 | 0.085625 | 0.085625 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48995 | 0.48995 | 0.48995 | 0.0 | 0.85 Other | | 0.1018 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578546 ave 578546 max 578546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578546 Ave neighs/atom = 144.637 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.369543577565, Press = 8.29773193778587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8833.8119 -8833.8119 -8995.1804 -8995.1804 312.1784 312.1784 90441.857 90441.857 1291.9431 1291.9431 134000 -8828.2158 -8828.2158 -8991.1827 -8991.1827 315.27052 315.27052 90508.768 90508.768 -3082.5488 -3082.5488 Loop time of 56.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.559 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.284 | 56.284 | 56.284 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50994 | 0.50994 | 0.50994 | 0.0 | 0.90 Other | | 0.02491 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578130 ave 578130 max 578130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578130 Ave neighs/atom = 144.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373947810346, Press = 8.60674702364397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8828.2158 -8828.2158 -8991.1827 -8991.1827 315.27052 315.27052 90508.768 90508.768 -3082.5488 -3082.5488 135000 -8834.3548 -8834.3548 -8997.4438 -8997.4438 315.50659 315.50659 90463.857 90463.857 1324.6432 1324.6432 Loop time of 57.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.494 ns/day, 16.060 hours/ns, 17.297 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.077 | 57.077 | 57.077 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13224 | 0.13224 | 0.13224 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5015 | 0.5015 | 0.5015 | 0.0 | 0.87 Other | | 0.1031 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577834 ave 577834 max 577834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577834 Ave neighs/atom = 144.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370649050972, Press = 8.40991799662157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8834.3548 -8834.3548 -8997.4438 -8997.4438 315.50659 315.50659 90463.857 90463.857 1324.6432 1324.6432 136000 -8839.1719 -8839.1719 -8999.8653 -8999.8653 310.87213 310.87213 90441.502 90441.502 2783.6501 2783.6501 Loop time of 54.8592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.239 hours/ns, 18.228 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.126 | 54.126 | 54.126 | 0.0 | 98.66 Neigh | 0.12731 | 0.12731 | 0.12731 | 0.0 | 0.23 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43964 | 0.43964 | 0.43964 | 0.0 | 0.80 Other | | 0.05232 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7257 ave 7257 max 7257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578178 ave 578178 max 578178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578178 Ave neighs/atom = 144.544 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359837544583, Press = 8.40016865618128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8839.1719 -8839.1719 -8999.8653 -8999.8653 310.87213 310.87213 90441.502 90441.502 2783.6501 2783.6501 137000 -8831.5293 -8831.5293 -8998.9769 -8998.9769 323.9388 323.9388 90563.393 90563.393 2132.7682 2132.7682 Loop time of 55.6921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.470 hours/ns, 17.956 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.031 | 55.031 | 55.031 | 0.0 | 98.81 Neigh | 0.059416 | 0.059416 | 0.059416 | 0.0 | 0.11 Comm | 0.090749 | 0.090749 | 0.090749 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44951 | 0.44951 | 0.44951 | 0.0 | 0.81 Other | | 0.06165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577434 ave 577434 max 577434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577434 Ave neighs/atom = 144.358 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.365016633752, Press = 8.19891766412214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8831.5293 -8831.5293 -8998.9769 -8998.9769 323.9388 323.9388 90563.393 90563.393 2132.7682 2132.7682 138000 -8838.7114 -8838.7114 -9000.2751 -9000.2751 312.55603 312.55603 90539.743 90539.743 1231.4784 1231.4784 Loop time of 55.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.477 hours/ns, 17.948 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.145 | 55.145 | 55.145 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35982 | 0.35982 | 0.35982 | 0.0 | 0.65 Other | | 0.0719 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577432 ave 577432 max 577432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577432 Ave neighs/atom = 144.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370417047893, Press = 8.00843378521667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8838.7114 -8838.7114 -9000.2751 -9000.2751 312.55603 312.55603 90539.743 90539.743 1231.4784 1231.4784 139000 -8833.123 -8833.123 -8995.0324 -8995.0324 313.22481 313.22481 90660.045 90660.045 -2430.7761 -2430.7761 Loop time of 57.926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.207 | 57.207 | 57.207 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1523 | 0.1523 | 0.1523 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52438 | 0.52438 | 0.52438 | 0.0 | 0.91 Other | | 0.04264 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577702 ave 577702 max 577702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577702 Ave neighs/atom = 144.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382180323772, Press = 8.0827904073743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8833.123 -8833.123 -8995.0324 -8995.0324 313.22481 313.22481 90660.045 90660.045 -2430.7761 -2430.7761 140000 -8837.6813 -8837.6813 -9000.2757 -9000.2757 314.54988 314.54988 90575.618 90575.618 4078.5887 4078.5887 Loop time of 54.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.248 hours/ns, 18.218 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.501 | 54.501 | 54.501 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23853 | 0.23853 | 0.23853 | 0.0 | 0.43 Other | | 0.04207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576812 ave 576812 max 576812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576812 Ave neighs/atom = 144.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378829255108, Press = 8.13688608232193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8837.6813 -8837.6813 -9000.2757 -9000.2757 314.54988 314.54988 90575.618 90575.618 4078.5887 4078.5887 141000 -8838.3132 -8838.3132 -9000.8532 -9000.8532 314.4446 314.4446 90583.972 90583.972 1506.1349 1506.1349 Loop time of 55.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.299 hours/ns, 18.157 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.518 | 54.518 | 54.518 | 0.0 | 98.99 Neigh | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.07 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32672 | 0.32672 | 0.32672 | 0.0 | 0.59 Other | | 0.06246 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576956 ave 576956 max 576956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576956 Ave neighs/atom = 144.239 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368638888535, Press = 7.83164161899592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8838.3132 -8838.3132 -9000.8532 -9000.8532 314.4446 314.4446 90583.972 90583.972 1506.1349 1506.1349 142000 -8841.5885 -8841.5885 -9001.3917 -9001.3917 309.15014 309.15014 90680.7 90680.7 -1444.8135 -1444.8135 Loop time of 52.6403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.622 hours/ns, 18.997 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.173 | 52.173 | 52.173 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29237 | 0.29237 | 0.29237 | 0.0 | 0.56 Other | | 0.04351 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577526 ave 577526 max 577526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577526 Ave neighs/atom = 144.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372637347911, Press = 7.78908531521215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8841.5885 -8841.5885 -9001.3917 -9001.3917 309.15014 309.15014 90680.7 90680.7 -1444.8135 -1444.8135 143000 -8839.3925 -8839.3925 -9001.338 -9001.338 313.29456 313.29456 90626.824 90626.824 -4268.8393 -4268.8393 Loop time of 52.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.497 hours/ns, 19.161 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.625 | 51.625 | 51.625 | 0.0 | 98.92 Neigh | 0.042657 | 0.042657 | 0.042657 | 0.0 | 0.08 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31724 | 0.31724 | 0.31724 | 0.0 | 0.61 Other | | 0.08171 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577468 ave 577468 max 577468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577468 Ave neighs/atom = 144.367 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.362536752275, Press = 7.76075710459253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8839.3925 -8839.3925 -9001.338 -9001.338 313.29456 313.29456 90626.824 90626.824 -4268.8393 -4268.8393 144000 -8842.3218 -8842.3218 -9003.5645 -9003.5645 311.93487 311.93487 90606.096 90606.096 919.32468 919.32468 Loop time of 47.6392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.233 hours/ns, 20.991 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.099 | 47.099 | 47.099 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38819 | 0.38819 | 0.38819 | 0.0 | 0.81 Other | | 0.04197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576894 ave 576894 max 576894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576894 Ave neighs/atom = 144.224 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35439587547, Press = 7.79993190165361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8842.3218 -8842.3218 -9003.5645 -9003.5645 311.93487 311.93487 90606.096 90606.096 919.32468 919.32468 145000 -8846.475 -8846.475 -9008.8527 -9008.8527 314.13079 314.13079 90676.974 90676.974 -751.09774 -751.09774 Loop time of 51.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.784 | 50.784 | 50.784 | 0.0 | 98.91 Neigh | 0.077893 | 0.077893 | 0.077893 | 0.0 | 0.15 Comm | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32621 | 0.32621 | 0.32621 | 0.0 | 0.64 Other | | 0.04155 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576878 ave 576878 max 576878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576878 Ave neighs/atom = 144.22 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354870139418, Press = 7.6287420879401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8846.475 -8846.475 -9008.8527 -9008.8527 314.13079 314.13079 90676.974 90676.974 -751.09774 -751.09774 146000 -8845.9124 -8845.9124 -9009.007 -9009.007 315.51756 315.51756 90722.459 90722.459 -450.30436 -450.30436 Loop time of 52.1367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.482 hours/ns, 19.180 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.435 | 51.435 | 51.435 | 0.0 | 98.65 Neigh | 0.074568 | 0.074568 | 0.074568 | 0.0 | 0.14 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.25 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39509 | 0.39509 | 0.39509 | 0.0 | 0.76 Other | | 0.1024 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576198 ave 576198 max 576198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576198 Ave neighs/atom = 144.049 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.367175698947, Press = 7.51480572253765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8845.9124 -8845.9124 -9009.007 -9009.007 315.51756 315.51756 90722.459 90722.459 -450.30436 -450.30436 147000 -8848.2697 -8848.2697 -9010.4413 -9010.4413 313.73199 313.73199 90809.484 90809.484 -2165.5932 -2165.5932 Loop time of 51.2591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.239 hours/ns, 19.509 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.686 | 50.686 | 50.686 | 0.0 | 98.88 Neigh | 0.017416 | 0.017416 | 0.017416 | 0.0 | 0.03 Comm | 0.16976 | 0.16976 | 0.16976 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.32395 | 0.32395 | 0.32395 | 0.0 | 0.63 Other | | 0.06153 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575484 ave 575484 max 575484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575484 Ave neighs/atom = 143.871 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360910915873, Press = 7.50902236630821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8848.2697 -8848.2697 -9010.4413 -9010.4413 313.73199 313.73199 90809.484 90809.484 -2165.5932 -2165.5932 148000 -8854.8041 -8854.8041 -9016.0045 -9016.0045 311.85301 311.85301 90773.955 90773.955 -1942.5731 -1942.5731 Loop time of 59.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.460 hours/ns, 16.876 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.568 | 58.568 | 58.568 | 0.0 | 98.84 Neigh | 0.086161 | 0.086161 | 0.086161 | 0.0 | 0.15 Comm | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41856 | 0.41856 | 0.41856 | 0.0 | 0.71 Other | | 0.02194 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7252 ave 7252 max 7252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575720 ave 575720 max 575720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575720 Ave neighs/atom = 143.93 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.347510874689, Press = 7.23474965388515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8854.8041 -8854.8041 -9016.0045 -9016.0045 311.85301 311.85301 90773.955 90773.955 -1942.5731 -1942.5731 149000 -8848.1552 -8848.1552 -9011.8633 -9011.8633 316.70427 316.70427 90844.882 90844.882 -1989.1884 -1989.1884 Loop time of 58.6793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.300 hours/ns, 17.042 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.057 | 58.057 | 58.057 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42896 | 0.42896 | 0.42896 | 0.0 | 0.73 Other | | 0.08281 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576030 ave 576030 max 576030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576030 Ave neighs/atom = 144.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.354994482875, Press = 7.34190082009951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8848.1552 -8848.1552 -9011.8633 -9011.8633 316.70427 316.70427 90844.882 90844.882 -1989.1884 -1989.1884 150000 -8854.2772 -8854.2772 -9016.7426 -9016.7426 314.30032 314.30032 90888.757 90888.757 -2813.0425 -2813.0425 Loop time of 59.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.431 hours/ns, 16.905 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.559 | 58.559 | 58.559 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16999 | 0.16999 | 0.16999 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38212 | 0.38212 | 0.38212 | 0.0 | 0.65 Other | | 0.04147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7228 ave 7228 max 7228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575528 ave 575528 max 575528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575528 Ave neighs/atom = 143.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352212010859, Press = 7.48556813578098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8854.2772 -8854.2772 -9016.7426 -9016.7426 314.30032 314.30032 90888.757 90888.757 -2813.0425 -2813.0425 151000 -8857.087 -8857.087 -9018.2408 -9018.2408 311.76303 311.76303 90783.955 90783.955 -1075.275 -1075.275 Loop time of 55.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.555 hours/ns, 17.858 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.391 | 55.391 | 55.391 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070102 | 0.070102 | 0.070102 | 0.0 | 0.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.44376 | 0.44376 | 0.44376 | 0.0 | 0.79 Other | | 0.09131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575008 ave 575008 max 575008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575008 Ave neighs/atom = 143.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342532169491, Press = 7.41853177905258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8857.087 -8857.087 -9018.2408 -9018.2408 311.76303 311.76303 90783.955 90783.955 -1075.275 -1075.275 152000 -8851.1058 -8851.1058 -9013.2707 -9013.2707 313.71917 313.71917 90804.335 90804.335 2999.9854 2999.9854 Loop time of 56.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.729 hours/ns, 17.660 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.939 | 55.939 | 55.939 | 0.0 | 98.79 Neigh | 0.057218 | 0.057218 | 0.057218 | 0.0 | 0.10 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47661 | 0.47661 | 0.47661 | 0.0 | 0.84 Other | | 0.0215 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575884 ave 575884 max 575884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575884 Ave neighs/atom = 143.971 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338772495144, Press = 7.16457207628711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8851.1058 -8851.1058 -9013.2707 -9013.2707 313.71917 313.71917 90804.335 90804.335 2999.9854 2999.9854 153000 -8857.2183 -8857.2183 -9016.2044 -9016.2044 307.56955 307.56955 90896.699 90896.699 -981.32681 -981.32681 Loop time of 55.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.377 hours/ns, 18.065 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.748 | 54.748 | 54.748 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45953 | 0.45953 | 0.45953 | 0.0 | 0.83 Other | | 0.02278 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575656 ave 575656 max 575656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575656 Ave neighs/atom = 143.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.328285845342, Press = 7.14627304446175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8857.2183 -8857.2183 -9016.2044 -9016.2044 307.56955 307.56955 90896.699 90896.699 -981.32681 -981.32681 154000 -8857.0115 -8857.0115 -9022.3499 -9022.3499 319.85841 319.85841 90921.969 90921.969 -992.20598 -992.20598 Loop time of 55.7768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.494 hours/ns, 17.929 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.095 | 55.095 | 55.095 | 0.0 | 98.78 Neigh | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.04 Comm | 0.13021 | 0.13021 | 0.13021 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48975 | 0.48975 | 0.48975 | 0.0 | 0.88 Other | | 0.04166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575626 ave 575626 max 575626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575626 Ave neighs/atom = 143.906 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330582117807, Press = 7.10458973714363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8857.0115 -8857.0115 -9022.3499 -9022.3499 319.85841 319.85841 90921.969 90921.969 -992.20598 -992.20598 155000 -8858.1438 -8858.1438 -9018.2039 -9018.2039 309.64718 309.64718 90875.435 90875.435 1857.8592 1857.8592 Loop time of 58.6563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.293 hours/ns, 17.048 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.871 | 57.871 | 57.871 | 0.0 | 98.66 Neigh | 0.076604 | 0.076604 | 0.076604 | 0.0 | 0.13 Comm | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43688 | 0.43688 | 0.43688 | 0.0 | 0.74 Other | | 0.0815 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7240 ave 7240 max 7240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574806 ave 574806 max 574806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574806 Ave neighs/atom = 143.702 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.318090558742, Press = 7.01564419760523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8858.1438 -8858.1438 -9018.2039 -9018.2039 309.64718 309.64718 90875.435 90875.435 1857.8592 1857.8592 156000 -8851.9977 -8851.9977 -9017.0292 -9017.0292 319.26457 319.26457 90959.009 90959.009 1249.9054 1249.9054 Loop time of 57.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.000 hours/ns, 17.361 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.982 | 56.982 | 56.982 | 0.0 | 98.92 Neigh | 0.059113 | 0.059113 | 0.059113 | 0.0 | 0.10 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.67 Other | | 0.02171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575200 ave 575200 max 575200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575200 Ave neighs/atom = 143.8 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.318132560081, Press = 6.83051685871207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8851.9977 -8851.9977 -9017.0292 -9017.0292 319.26457 319.26457 90959.009 90959.009 1249.9054 1249.9054 157000 -8858.3438 -8858.3438 -9017.6667 -9017.6667 308.22095 308.22095 91001.483 91001.483 -1662.5301 -1662.5301 Loop time of 56.2376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.622 hours/ns, 17.782 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.631 | 55.631 | 55.631 | 0.0 | 98.92 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 0.07 Comm | 0.091662 | 0.091662 | 0.091662 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43664 | 0.43664 | 0.43664 | 0.0 | 0.78 Other | | 0.04176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574716 ave 574716 max 574716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574716 Ave neighs/atom = 143.679 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.318037975842, Press = 6.99621109286625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8858.3438 -8858.3438 -9017.6667 -9017.6667 308.22095 308.22095 91001.483 91001.483 -1662.5301 -1662.5301 158000 -8867.4474 -8867.4474 -9025.7084 -9025.7084 306.16654 306.16654 90957.911 90957.911 -1720.3672 -1720.3672 Loop time of 57.627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.008 hours/ns, 17.353 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.093 | 57.093 | 57.093 | 0.0 | 99.07 Neigh | 0.068399 | 0.068399 | 0.068399 | 0.0 | 0.12 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37122 | 0.37122 | 0.37122 | 0.0 | 0.64 Other | | 0.04219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7239 ave 7239 max 7239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574982 ave 574982 max 574982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574982 Ave neighs/atom = 143.745 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312626225062, Press = 7.07509127874763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8867.4474 -8867.4474 -9025.7084 -9025.7084 306.16654 306.16654 90957.911 90957.911 -1720.3672 -1720.3672 159000 -8861.6844 -8861.6844 -9021.5511 -9021.5511 309.27289 309.27289 90986.563 90986.563 3161.2468 3161.2468 Loop time of 56.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.739 hours/ns, 17.649 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.019 | 56.019 | 56.019 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46862 | 0.46862 | 0.46862 | 0.0 | 0.83 Other | | 0.04161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7248 ave 7248 max 7248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574882 ave 574882 max 574882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574882 Ave neighs/atom = 143.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.301520293765, Press = 7.02206081914836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8861.6844 -8861.6844 -9021.5511 -9021.5511 309.27289 309.27289 90986.563 90986.563 3161.2468 3161.2468 160000 -8855.7519 -8855.7519 -9020.2738 -9020.2738 318.27874 318.27874 90956.487 90956.487 1710.1702 1710.1702 Loop time of 58.4114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.225 hours/ns, 17.120 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.713 | 57.713 | 57.713 | 0.0 | 98.80 Neigh | 0.056801 | 0.056801 | 0.056801 | 0.0 | 0.10 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.46799 | 0.46799 | 0.46799 | 0.0 | 0.80 Other | | 0.0427 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 575314 ave 575314 max 575314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575314 Ave neighs/atom = 143.828 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.309271797186, Press = 6.7686443658411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8855.7519 -8855.7519 -9020.2738 -9020.2738 318.27874 318.27874 90956.487 90956.487 1710.1702 1710.1702 161000 -8862.0821 -8862.0821 -9024.9476 -9024.9476 315.07436 315.07436 91058.179 91058.179 -1569.1276 -1569.1276 Loop time of 56.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.637 hours/ns, 17.764 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.717 | 55.717 | 55.717 | 0.0 | 98.97 Neigh | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.10 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36802 | 0.36802 | 0.36802 | 0.0 | 0.65 Other | | 0.04158 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574584 ave 574584 max 574584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574584 Ave neighs/atom = 143.646 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312913296968, Press = 6.63566554706886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8862.0821 -8862.0821 -9024.9476 -9024.9476 315.07436 315.07436 91058.179 91058.179 -1569.1276 -1569.1276 162000 -8860.1354 -8860.1354 -9018.7866 -9018.7866 306.92148 306.92148 91027.218 91027.218 63.143629 63.143629 Loop time of 54.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.198 hours/ns, 18.277 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.146 | 54.146 | 54.146 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36586 | 0.36586 | 0.36586 | 0.0 | 0.67 Other | | 0.07171 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574172 ave 574172 max 574172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574172 Ave neighs/atom = 143.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.321983562752, Press = 6.71054615082695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8860.1354 -8860.1354 -9018.7866 -9018.7866 306.92148 306.92148 91027.218 91027.218 63.143629 63.143629 163000 -8865.6091 -8865.6091 -9026.7936 -9026.7936 311.82234 311.82234 91040.848 91040.848 541.95032 541.95032 Loop time of 55.9029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.529 hours/ns, 17.888 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.24 | 55.24 | 55.24 | 0.0 | 98.81 Neigh | 0.057235 | 0.057235 | 0.057235 | 0.0 | 0.10 Comm | 0.086605 | 0.086605 | 0.086605 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47552 | 0.47552 | 0.47552 | 0.0 | 0.85 Other | | 0.04338 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574206 ave 574206 max 574206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574206 Ave neighs/atom = 143.552 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.319733639772, Press = 6.61284586162313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8865.6091 -8865.6091 -9026.7936 -9026.7936 311.82234 311.82234 91040.848 91040.848 541.95032 541.95032 164000 -8863.5441 -8863.5441 -9026.2958 -9026.2958 314.85414 314.85414 90986.416 90986.416 -560.46944 -560.46944 Loop time of 60.9391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.928 hours/ns, 16.410 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.418 | 60.418 | 60.418 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071487 | 0.071487 | 0.071487 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40718 | 0.40718 | 0.40718 | 0.0 | 0.67 Other | | 0.04225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7249 ave 7249 max 7249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574076 ave 574076 max 574076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574076 Ave neighs/atom = 143.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329380388248, Press = 6.5419338608725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8863.5441 -8863.5441 -9026.2958 -9026.2958 314.85414 314.85414 90986.416 90986.416 -560.46944 -560.46944 165000 -8861.5332 -8861.5332 -9021.8888 -9021.8888 310.21868 310.21868 91036.9 91036.9 77.585713 77.585713 Loop time of 60.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.855 hours/ns, 16.480 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.105 | 60.105 | 60.105 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41653 | 0.41653 | 0.41653 | 0.0 | 0.69 Other | | 0.02358 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574606 ave 574606 max 574606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574606 Ave neighs/atom = 143.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3270887906, Press = 6.53247885241318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8861.5332 -8861.5332 -9021.8888 -9021.8888 310.21868 310.21868 91036.9 91036.9 77.585713 77.585713 166000 -8865.7819 -8865.7819 -9027.3271 -9027.3271 312.5203 312.5203 91114.547 91114.547 855.03816 855.03816 Loop time of 57.0057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.835 hours/ns, 17.542 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.349 | 56.349 | 56.349 | 0.0 | 98.85 Neigh | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.10 Comm | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40477 | 0.40477 | 0.40477 | 0.0 | 0.71 Other | | 0.04288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7244 ave 7244 max 7244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573760 ave 573760 max 573760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573760 Ave neighs/atom = 143.44 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.335782621167, Press = 6.63087650680448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8865.7819 -8865.7819 -9027.3271 -9027.3271 312.5203 312.5203 91114.547 91114.547 855.03816 855.03816 167000 -8862.5305 -8862.5305 -9025.5797 -9025.5797 315.4297 315.4297 91112.463 91112.463 -1528.6245 -1528.6245 Loop time of 59.5379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.538 hours/ns, 16.796 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.838 | 58.838 | 58.838 | 0.0 | 98.82 Neigh | 0.059404 | 0.059404 | 0.059404 | 0.0 | 0.10 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.48731 | 0.48731 | 0.48731 | 0.0 | 0.82 Other | | 0.04193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574376 ave 574376 max 574376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574376 Ave neighs/atom = 143.594 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.33817355898, Press = 6.32735244801875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8862.5305 -8862.5305 -9025.5797 -9025.5797 315.4297 315.4297 91112.463 91112.463 -1528.6245 -1528.6245 168000 -8871.3697 -8871.3697 -9030.4765 -9030.4765 307.803 307.803 91078.274 91078.274 -220.23279 -220.23279 Loop time of 57.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.836 hours/ns, 17.541 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.479 | 56.479 | 56.479 | 0.0 | 99.07 Neigh | 0.029837 | 0.029837 | 0.029837 | 0.0 | 0.05 Comm | 0.19843 | 0.19843 | 0.19843 | 0.0 | 0.35 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28025 | 0.28025 | 0.28025 | 0.0 | 0.49 Other | | 0.02196 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7232 ave 7232 max 7232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574428 ave 574428 max 574428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574428 Ave neighs/atom = 143.607 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.340784231139, Press = 6.67904517318484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8871.3697 -8871.3697 -9030.4765 -9030.4765 307.803 307.803 91078.274 91078.274 -220.23279 -220.23279 169000 -8864.9162 -8864.9162 -9029.4421 -9029.4421 318.28644 318.28644 91089.098 91089.098 -1848.5094 -1848.5094 Loop time of 55.9436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.540 hours/ns, 17.875 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.304 | 55.304 | 55.304 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18999 | 0.18999 | 0.18999 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42757 | 0.42757 | 0.42757 | 0.0 | 0.76 Other | | 0.02191 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573906 ave 573906 max 573906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573906 Ave neighs/atom = 143.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.342774298612, Press = 6.28370458109072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8864.9162 -8864.9162 -9029.4421 -9029.4421 318.28644 318.28644 91089.098 91089.098 -1848.5094 -1848.5094 170000 -8871.129 -8871.129 -9030.9604 -9030.9604 309.20462 309.20462 91024.238 91024.238 633.10811 633.10811 Loop time of 56.7411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.761 hours/ns, 17.624 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.119 | 56.119 | 56.119 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.40884 | 0.40884 | 0.40884 | 0.0 | 0.72 Other | | 0.06259 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573696 ave 573696 max 573696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573696 Ave neighs/atom = 143.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.32982347035, Press = 6.53189478232979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8871.129 -8871.129 -9030.9604 -9030.9604 309.20462 309.20462 91024.238 91024.238 633.10811 633.10811 171000 -8871.4297 -8871.4297 -9031.1657 -9031.1657 309.02024 309.02024 91097.932 91097.932 316.8655 316.8655 Loop time of 57.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.881 | 56.881 | 56.881 | 0.0 | 98.91 Neigh | 0.060393 | 0.060393 | 0.060393 | 0.0 | 0.11 Comm | 0.070663 | 0.070663 | 0.070663 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43287 | 0.43287 | 0.43287 | 0.0 | 0.75 Other | | 0.06226 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574138 ave 574138 max 574138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574138 Ave neighs/atom = 143.535 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.324323933643, Press = 6.31407774508118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8871.4297 -8871.4297 -9031.1657 -9031.1657 309.02024 309.02024 91097.932 91097.932 316.8655 316.8655 172000 -8865.1995 -8865.1995 -9028.4781 -9028.4781 315.8735 315.8735 91118.627 91118.627 -2290.517 -2290.517 Loop time of 59.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.653 hours/ns, 16.680 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.25 | 59.25 | 59.25 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48866 | 0.48866 | 0.48866 | 0.0 | 0.82 Other | | 0.04232 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7246 ave 7246 max 7246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573860 ave 573860 max 573860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573860 Ave neighs/atom = 143.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.315390271358, Press = 6.43344468715482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8865.1995 -8865.1995 -9028.4781 -9028.4781 315.8735 315.8735 91118.627 91118.627 -2290.517 -2290.517 173000 -8864.9553 -8864.9553 -9029.5701 -9029.5701 318.45852 318.45852 91116.09 91116.09 2029.0127 2029.0127 Loop time of 55.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.506 hours/ns, 17.915 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.283 | 55.283 | 55.283 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069051 | 0.069051 | 0.069051 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40466 | 0.40466 | 0.40466 | 0.0 | 0.72 Other | | 0.06331 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573858 ave 573858 max 573858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573858 Ave neighs/atom = 143.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.316443080502, Press = 6.29168233701519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8864.9553 -8864.9553 -9029.5701 -9029.5701 318.45852 318.45852 91116.09 91116.09 2029.0127 2029.0127 174000 -8867.3016 -8867.3016 -9030.0691 -9030.0691 314.88466 314.88466 91048.594 91048.594 2578.1353 2578.1353 Loop time of 53.8442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.957 hours/ns, 18.572 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.265 | 53.265 | 53.265 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36841 | 0.36841 | 0.36841 | 0.0 | 0.68 Other | | 0.04124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573382 ave 573382 max 573382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573382 Ave neighs/atom = 143.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.317484361307, Press = 6.25148011930376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8867.3016 -8867.3016 -9030.0691 -9030.0691 314.88466 314.88466 91048.594 91048.594 2578.1353 2578.1353 175000 -8869.4031 -8869.4031 -9030.16 -9030.16 310.9952 310.9952 91131.259 91131.259 1254.0627 1254.0627 Loop time of 53.5891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.886 hours/ns, 18.661 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.118 | 53.118 | 53.118 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089274 | 0.089274 | 0.089274 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34053 | 0.34053 | 0.34053 | 0.0 | 0.64 Other | | 0.04143 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574298 ave 574298 max 574298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574298 Ave neighs/atom = 143.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.327651067492, Press = 6.29066836079692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8869.4031 -8869.4031 -9030.16 -9030.16 310.9952 310.9952 91131.259 91131.259 1254.0627 1254.0627 176000 -8868.5547 -8868.5547 -9032.8954 -9032.8954 317.92814 317.92814 91162.955 91162.955 -989.194 -989.194 Loop time of 56.433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.676 hours/ns, 17.720 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.718 | 55.718 | 55.718 | 0.0 | 98.73 Neigh | 0.059194 | 0.059194 | 0.059194 | 0.0 | 0.10 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.52358 | 0.52358 | 0.52358 | 0.0 | 0.93 Other | | 0.02143 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573710 ave 573710 max 573710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573710 Ave neighs/atom = 143.428 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327130505789, Press = 6.23193015732517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8868.5547 -8868.5547 -9032.8954 -9032.8954 317.92814 317.92814 91162.955 91162.955 -989.194 -989.194 177000 -8871.329 -8871.329 -9033.2497 -9033.2497 313.24655 313.24655 91133.239 91133.239 -2775.8748 -2775.8748 Loop time of 52.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.074 | 52.074 | 52.074 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 0.40 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.50647 | 0.50647 | 0.50647 | 0.0 | 0.96 Other | | 0.06169 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573538 ave 573538 max 573538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573538 Ave neighs/atom = 143.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.332071702533, Press = 5.97263532116574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8871.329 -8871.329 -9033.2497 -9033.2497 313.24655 313.24655 91133.239 91133.239 -2775.8748 -2775.8748 178000 -8876.5582 -8876.5582 -9035.8671 -9035.8671 308.19392 308.19392 91034.354 91034.354 1772.4152 1772.4152 Loop time of 51.85 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.403 hours/ns, 19.286 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.138 | 51.138 | 51.138 | 0.0 | 98.63 Neigh | 0.038687 | 0.038687 | 0.038687 | 0.0 | 0.07 Comm | 0.069208 | 0.069208 | 0.069208 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51335 | 0.51335 | 0.51335 | 0.0 | 0.99 Other | | 0.09102 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7242 ave 7242 max 7242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573704 ave 573704 max 573704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573704 Ave neighs/atom = 143.426 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.320575431145, Press = 6.13918803155851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8876.5582 -8876.5582 -9035.8671 -9035.8671 308.19392 308.19392 91034.354 91034.354 1772.4152 1772.4152 179000 -8868.52 -8868.52 -9031.1555 -9031.1555 314.62939 314.62939 91046.576 91046.576 1112.8264 1112.8264 Loop time of 52.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.445 hours/ns, 19.230 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.432 | 51.432 | 51.432 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36868 | 0.36868 | 0.36868 | 0.0 | 0.71 Other | | 0.05152 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7234 ave 7234 max 7234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574396 ave 574396 max 574396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574396 Ave neighs/atom = 143.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.319131481891, Press = 5.86352862500416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8868.52 -8868.52 -9031.1555 -9031.1555 314.62939 314.62939 91046.576 91046.576 1112.8264 1112.8264 180000 -8874.7521 -8874.7521 -9034.644 -9034.644 309.32158 309.32158 91106.685 91106.685 458.48934 458.48934 Loop time of 50.948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.37 | 50.37 | 50.37 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38585 | 0.38585 | 0.38585 | 0.0 | 0.76 Other | | 0.02185 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7241 ave 7241 max 7241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574374 ave 574374 max 574374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574374 Ave neighs/atom = 143.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321225723578, Press = 6.14082669938706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8874.7521 -8874.7521 -9034.644 -9034.644 309.32158 309.32158 91106.685 91106.685 458.48934 458.48934 181000 -8869.7724 -8869.7724 -9033.8939 -9033.8939 317.5041 317.5041 91149.164 91149.164 298.32858 298.32858 Loop time of 51.135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.204 hours/ns, 19.556 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.632 | 50.632 | 50.632 | 0.0 | 99.02 Neigh | 0.057487 | 0.057487 | 0.057487 | 0.0 | 0.11 Comm | 0.08 | 0.08 | 0.08 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32456 | 0.32456 | 0.32456 | 0.0 | 0.63 Other | | 0.04103 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573244 ave 573244 max 573244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573244 Ave neighs/atom = 143.311 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.318226071717, Press = 6.14194450075458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8869.7724 -8869.7724 -9033.8939 -9033.8939 317.5041 317.5041 91149.164 91149.164 298.32858 298.32858 182000 -8877.6736 -8877.6736 -9036.9869 -9036.9869 308.20228 308.20228 91208.678 91208.678 412.33078 412.33078 Loop time of 52.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.723 | 51.723 | 51.723 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32674 | 0.32674 | 0.32674 | 0.0 | 0.63 Other | | 0.06181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573652 ave 573652 max 573652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573652 Ave neighs/atom = 143.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.319047916493, Press = 5.86321795498166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8877.6736 -8877.6736 -9036.9869 -9036.9869 308.20228 308.20228 91208.678 91208.678 412.33078 412.33078 183000 -8872.9264 -8872.9264 -9033.7586 -9033.7586 311.14076 311.14076 91221.913 91221.913 -3738.4739 -3738.4739 Loop time of 53.24 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.519 | 52.519 | 52.519 | 0.0 | 98.65 Neigh | 0.039639 | 0.039639 | 0.039639 | 0.0 | 0.07 Comm | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54149 | 0.54149 | 0.54149 | 0.0 | 1.02 Other | | 0.02174 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7224 ave 7224 max 7224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573252 ave 573252 max 573252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573252 Ave neighs/atom = 143.313 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.306725532501, Press = 5.97157490706799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8872.9264 -8872.9264 -9033.7586 -9033.7586 311.14076 311.14076 91221.913 91221.913 -3738.4739 -3738.4739 184000 -8882.2976 -8882.2976 -9040.9294 -9040.9294 306.88387 306.88387 91142.289 91142.289 843.93686 843.93686 Loop time of 45.9705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.753 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.51 | 45.51 | 45.51 | 0.0 | 99.00 Neigh | 0.038752 | 0.038752 | 0.038752 | 0.0 | 0.08 Comm | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24246 | 0.24246 | 0.24246 | 0.0 | 0.53 Other | | 0.04082 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573188 ave 573188 max 573188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573188 Ave neighs/atom = 143.297 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.299414627553, Press = 5.9113616355581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8882.2976 -8882.2976 -9040.9294 -9040.9294 306.88387 306.88387 91142.289 91142.289 843.93686 843.93686 185000 -8871.9946 -8871.9946 -9037.458 -9037.458 320.10029 320.10029 91189.354 91189.354 -320.35128 -320.35128 Loop time of 46.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.093 | 46.093 | 46.093 | 0.0 | 98.87 Neigh | 0.03572 | 0.03572 | 0.03572 | 0.0 | 0.08 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32384 | 0.32384 | 0.32384 | 0.0 | 0.69 Other | | 0.06128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573048 ave 573048 max 573048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573048 Ave neighs/atom = 143.262 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.290417775271, Press = 5.85726075928132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8871.9946 -8871.9946 -9037.458 -9037.458 320.10029 320.10029 91189.354 91189.354 -320.35128 -320.35128 186000 -8878.7522 -8878.7522 -9038.1385 -9038.1385 308.34354 308.34354 91081.138 91081.138 2282.0149 2282.0149 Loop time of 41.652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.570 hours/ns, 24.008 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.242 | 41.242 | 41.242 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047407 | 0.047407 | 0.047407 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3215 | 0.3215 | 0.3215 | 0.0 | 0.77 Other | | 0.04084 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294976546571, Press = 5.90729486918084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8878.7522 -8878.7522 -9038.1385 -9038.1385 308.34354 308.34354 91081.138 91081.138 2282.0149 2282.0149 187000 -8869.7507 -8869.7507 -9035.7889 -9035.7889 321.21211 321.21211 91253.738 91253.738 383.19081 383.19081 Loop time of 40.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.313 hours/ns, 24.553 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.283 | 40.283 | 40.283 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046674 | 0.046674 | 0.046674 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37752 | 0.37752 | 0.37752 | 0.0 | 0.93 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574164 ave 574164 max 574164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574164 Ave neighs/atom = 143.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.306208796467, Press = 5.76843764722812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8869.7507 -8869.7507 -9035.7889 -9035.7889 321.21211 321.21211 91253.738 91253.738 383.19081 383.19081 188000 -8879.3949 -8879.3949 -9041.9283 -9041.9283 314.43194 314.43194 91237.264 91237.264 2085.2345 2085.2345 Loop time of 42.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.891 hours/ns, 23.361 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.359 | 42.359 | 42.359 | 0.0 | 98.95 Neigh | 0.037895 | 0.037895 | 0.037895 | 0.0 | 0.09 Comm | 0.068325 | 0.068325 | 0.068325 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32096 | 0.32096 | 0.32096 | 0.0 | 0.75 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573780 ave 573780 max 573780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573780 Ave neighs/atom = 143.445 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.310008311116, Press = 6.02677089208532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8879.3949 -8879.3949 -9041.9283 -9041.9283 314.43194 314.43194 91237.264 91237.264 2085.2345 2085.2345 189000 -8877.765 -8877.765 -9038.8069 -9038.8069 311.54652 311.54652 91234.623 91234.623 1655.9113 1655.9113 Loop time of 43.2874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.996 ns/day, 12.024 hours/ns, 23.101 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.84 | 42.84 | 42.84 | 0.0 | 98.97 Neigh | 0.038763 | 0.038763 | 0.038763 | 0.0 | 0.09 Comm | 0.06713 | 0.06713 | 0.06713 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30049 | 0.30049 | 0.30049 | 0.0 | 0.69 Other | | 0.04066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572988 ave 572988 max 572988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572988 Ave neighs/atom = 143.247 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.311103283147, Press = 5.59354579914985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8877.765 -8877.765 -9038.8069 -9038.8069 311.54652 311.54652 91234.623 91234.623 1655.9113 1655.9113 190000 -8880.869 -8880.869 -9045.0565 -9045.0565 317.63181 317.63181 91289.032 91289.032 -1689.432 -1689.432 Loop time of 42.3987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.777 hours/ns, 23.586 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.855 | 41.855 | 41.855 | 0.0 | 98.72 Neigh | 0.074737 | 0.074737 | 0.074737 | 0.0 | 0.18 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31956 | 0.31956 | 0.31956 | 0.0 | 0.75 Other | | 0.04144 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573148 ave 573148 max 573148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573148 Ave neighs/atom = 143.287 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.313017891968, Press = 5.53248760468354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8880.869 -8880.869 -9045.0565 -9045.0565 317.63181 317.63181 91289.032 91289.032 -1689.432 -1689.432 191000 -8888.3309 -8888.3309 -9048.9714 -9048.9714 310.77003 310.77003 91351.054 91351.054 -723.8592 -723.8592 Loop time of 39.955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.099 hours/ns, 25.028 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 98.94 Neigh | 0.038796 | 0.038796 | 0.038796 | 0.0 | 0.10 Comm | 0.047098 | 0.047098 | 0.047098 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2951 | 0.2951 | 0.2951 | 0.0 | 0.74 Other | | 0.04065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572750 ave 572750 max 572750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572750 Ave neighs/atom = 143.188 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.315338618929, Press = 5.6785900498724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8888.3309 -8888.3309 -9048.9714 -9048.9714 310.77003 310.77003 91351.054 91351.054 -723.8592 -723.8592 192000 -8881.8924 -8881.8924 -9044.8465 -9044.8465 315.24583 315.24583 91256.017 91256.017 2382.7265 2382.7265 Loop time of 40.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.209 hours/ns, 24.782 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.924 | 39.924 | 39.924 | 0.0 | 98.94 Neigh | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.10 Comm | 0.067391 | 0.067391 | 0.067391 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28158 | 0.28158 | 0.28158 | 0.0 | 0.70 Other | | 0.04076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572878 ave 572878 max 572878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572878 Ave neighs/atom = 143.22 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.313524477745, Press = 5.78578468164065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8881.8924 -8881.8924 -9044.8465 -9044.8465 315.24583 315.24583 91256.017 91256.017 2382.7265 2382.7265 193000 -8885.3969 -8885.3969 -9047.3974 -9047.3974 313.40082 313.40082 91371.883 91371.883 -3509.1611 -3509.1611 Loop time of 44.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.385 hours/ns, 22.428 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.09 | 44.09 | 44.09 | 0.0 | 98.89 Neigh | 0.038753 | 0.038753 | 0.038753 | 0.0 | 0.09 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2821 | 0.2821 | 0.2821 | 0.0 | 0.63 Other | | 0.06725 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572452 ave 572452 max 572452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572452 Ave neighs/atom = 143.113 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.326385306494, Press = 5.45045027830191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8885.3969 -8885.3969 -9047.3974 -9047.3974 313.40082 313.40082 91371.883 91371.883 -3509.1611 -3509.1611 194000 -8886.3239 -8886.3239 -9044.9075 -9044.9075 306.79075 306.79075 91396.826 91396.826 1824.2041 1824.2041 Loop time of 41.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.409 hours/ns, 24.347 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.644 | 40.644 | 40.644 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28092 | 0.28092 | 0.28092 | 0.0 | 0.68 Other | | 0.04066 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572018 ave 572018 max 572018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572018 Ave neighs/atom = 143.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.32762942539, Press = 5.61088007104918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8886.3239 -8886.3239 -9044.9075 -9044.9075 306.79075 306.79075 91396.826 91396.826 1824.2041 1824.2041 195000 -8883.4776 -8883.4776 -9047.0992 -9047.0992 316.5371 316.5371 91316.371 91316.371 1509.7014 1509.7014 Loop time of 40.165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.151 ns/day, 11.157 hours/ns, 24.897 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.757 | 39.757 | 39.757 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23969 | 0.23969 | 0.23969 | 0.0 | 0.60 Other | | 0.06062 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572122 ave 572122 max 572122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572122 Ave neighs/atom = 143.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330410496202, Press = 5.42505745695009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8883.4776 -8883.4776 -9047.0992 -9047.0992 316.5371 316.5371 91316.371 91316.371 1509.7014 1509.7014 196000 -8888.6112 -8888.6112 -9048.6203 -9048.6203 309.54864 309.54864 91334.125 91334.125 2090.7865 2090.7865 Loop time of 39.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.058 hours/ns, 25.121 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.262 | 39.262 | 39.262 | 0.0 | 98.63 Neigh | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.04 Comm | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36195 | 0.36195 | 0.36195 | 0.0 | 0.91 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571954 ave 571954 max 571954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571954 Ave neighs/atom = 142.988 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321373927327, Press = 5.42523210438278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8888.6112 -8888.6112 -9048.6203 -9048.6203 309.54864 309.54864 91334.125 91334.125 2090.7865 2090.7865 197000 -8885.7568 -8885.7568 -9047.4494 -9047.4494 312.80536 312.80536 91371.029 91371.029 1741.288 1741.288 Loop time of 42.5545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.821 hours/ns, 23.499 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.023 | 42.023 | 42.023 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38301 | 0.38301 | 0.38301 | 0.0 | 0.90 Other | | 0.04098 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572374 ave 572374 max 572374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572374 Ave neighs/atom = 143.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.314864425059, Press = 5.6467070329761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8885.7568 -8885.7568 -9047.4494 -9047.4494 312.80536 312.80536 91371.029 91371.029 1741.288 1741.288 198000 -8893.537 -8893.537 -9052.0737 -9052.0737 306.69993 306.69993 91429.509 91429.509 -2108.6014 -2108.6014 Loop time of 43.1129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.976 hours/ns, 23.195 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.61 | 42.61 | 42.61 | 0.0 | 98.83 Neigh | 0.028236 | 0.028236 | 0.028236 | 0.0 | 0.07 Comm | 0.049137 | 0.049137 | 0.049137 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34433 | 0.34433 | 0.34433 | 0.0 | 0.80 Other | | 0.08096 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571836 ave 571836 max 571836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571836 Ave neighs/atom = 142.959 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.304995778197, Press = 5.29211311407256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8893.537 -8893.537 -9052.0737 -9052.0737 306.69993 306.69993 91429.509 91429.509 -2108.6014 -2108.6014 199000 -8893.0916 -8893.0916 -9056.0325 -9056.0325 315.22024 315.22024 91409.913 91409.913 -2355.1437 -2355.1437 Loop time of 51.467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.296 hours/ns, 19.430 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.946 | 50.946 | 50.946 | 0.0 | 98.99 Neigh | 0.036886 | 0.036886 | 0.036886 | 0.0 | 0.07 Comm | 0.08922 | 0.08922 | 0.08922 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31399 | 0.31399 | 0.31399 | 0.0 | 0.61 Other | | 0.0812 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571814 ave 571814 max 571814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571814 Ave neighs/atom = 142.953 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.305874023661, Press = 5.41033131449041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8893.0916 -8893.0916 -9056.0325 -9056.0325 315.22024 315.22024 91409.913 91409.913 -2355.1437 -2355.1437 200000 -8885.8494 -8885.8494 -9049.5034 -9049.5034 316.59978 316.59978 91376.68 91376.68 3320.5233 3320.5233 Loop time of 51.2156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.525 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.594 | 50.594 | 50.594 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39059 | 0.39059 | 0.39059 | 0.0 | 0.76 Other | | 0.1018 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571724 ave 571724 max 571724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571724 Ave neighs/atom = 142.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.3100446819, Press = 5.46906355898973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8885.8494 -8885.8494 -9049.5034 -9049.5034 316.59978 316.59978 91376.68 91376.68 3320.5233 3320.5233 201000 -8895.2575 -8895.2575 -9052.6341 -9052.6341 304.45563 304.45563 91467.346 91467.346 -4942.2587 -4942.2587 Loop time of 51.8216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.395 hours/ns, 19.297 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.306 | 51.306 | 51.306 | 0.0 | 99.00 Neigh | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.07 Comm | 0.19602 | 0.19602 | 0.19602 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2637 | 0.2637 | 0.2637 | 0.0 | 0.51 Other | | 0.02114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572644 ave 572644 max 572644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572644 Ave neighs/atom = 143.161 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.312748488484, Press = 5.39403021885496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8895.2575 -8895.2575 -9052.6341 -9052.6341 304.45563 304.45563 91467.346 91467.346 -4942.2587 -4942.2587 202000 -8889.4635 -8889.4635 -9052.2049 -9052.2049 314.83433 314.83433 91418.835 91418.835 -293.40268 -293.40268 Loop time of 50.42 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.006 hours/ns, 19.833 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.885 | 49.885 | 49.885 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40478 | 0.40478 | 0.40478 | 0.0 | 0.80 Other | | 0.02131 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571796 ave 571796 max 571796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571796 Ave neighs/atom = 142.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307910484023, Press = 5.25305021867298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8889.4635 -8889.4635 -9052.2049 -9052.2049 314.83433 314.83433 91418.835 91418.835 -293.40268 -293.40268 203000 -8894.9086 -8894.9086 -9057.2677 -9057.2677 314.09477 314.09477 91394.662 91394.662 56.832181 56.832181 Loop time of 51.1298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.203 hours/ns, 19.558 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.605 | 50.605 | 50.605 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36488 | 0.36488 | 0.36488 | 0.0 | 0.71 Other | | 0.02121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571990 ave 571990 max 571990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571990 Ave neighs/atom = 142.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307807013161, Press = 5.32735091183873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8894.9086 -8894.9086 -9057.2677 -9057.2677 314.09477 314.09477 91394.662 91394.662 56.832181 56.832181 204000 -8890.3737 -8890.3737 -9053.0497 -9053.0497 314.70769 314.70769 91490.251 91490.251 -4977.1456 -4977.1456 Loop time of 50.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.718 ns/day, 13.967 hours/ns, 19.888 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.748 | 49.748 | 49.748 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.32 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35407 | 0.35407 | 0.35407 | 0.0 | 0.70 Other | | 0.02122 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572150 ave 572150 max 572150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572150 Ave neighs/atom = 143.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298572613673, Press = 5.05347435089751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8890.3737 -8890.3737 -9053.0497 -9053.0497 314.70769 314.70769 91490.251 91490.251 -4977.1456 -4977.1456 205000 -8894.598 -8894.598 -9053.7548 -9053.7548 307.89958 307.89958 91357.533 91357.533 2625.5839 2625.5839 Loop time of 51.2769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.244 hours/ns, 19.502 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.648 | 50.648 | 50.648 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45865 | 0.45865 | 0.45865 | 0.0 | 0.89 Other | | 0.04123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571376 ave 571376 max 571376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571376 Ave neighs/atom = 142.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.295873280666, Press = 5.2425979907666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8894.598 -8894.598 -9053.7548 -9053.7548 307.89958 307.89958 91357.533 91357.533 2625.5839 2625.5839 206000 -8889.9376 -8889.9376 -9051.0601 -9051.0601 311.70235 311.70235 91455.706 91455.706 -847.56448 -847.56448 Loop time of 51.7333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.182 | 51.182 | 51.182 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 0.74 Other | | 0.06113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572446 ave 572446 max 572446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572446 Ave neighs/atom = 143.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.28735653507, Press = 5.29644751710569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8889.9376 -8889.9376 -9051.0601 -9051.0601 311.70235 311.70235 91455.706 91455.706 -847.56448 -847.56448 207000 -8898.6027 -8898.6027 -9057.2937 -9057.2937 306.9985 306.9985 91440.619 91440.619 -862.14307 -862.14307 Loop time of 50.0367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.899 hours/ns, 19.985 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.574 | 49.574 | 49.574 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29281 | 0.29281 | 0.29281 | 0.0 | 0.59 Other | | 0.04102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571792 ave 571792 max 571792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571792 Ave neighs/atom = 142.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.281336158453, Press = 5.13290267772223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8898.6027 -8898.6027 -9057.2937 -9057.2937 306.9985 306.9985 91440.619 91440.619 -862.14307 -862.14307 208000 -8889.632 -8889.632 -9050.9989 -9050.9989 312.17535 312.17535 91443.496 91443.496 414.02932 414.02932 Loop time of 48.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.357 hours/ns, 20.796 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.553 | 47.553 | 47.553 | 0.0 | 98.89 Neigh | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.08 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36424 | 0.36424 | 0.36424 | 0.0 | 0.76 Other | | 0.02088 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571786 ave 571786 max 571786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571786 Ave neighs/atom = 142.946 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272279246034, Press = 5.15382824586846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8889.632 -8889.632 -9050.9989 -9050.9989 312.17535 312.17535 91443.496 91443.496 414.02932 414.02932 209000 -8892.6235 -8892.6235 -9055.4161 -9055.4161 314.93334 314.93334 91502.524 91502.524 -1237.0122 -1237.0122 Loop time of 48.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.334 hours/ns, 20.832 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.529 | 47.529 | 47.529 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088592 | 0.088592 | 0.088592 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32491 | 0.32491 | 0.32491 | 0.0 | 0.68 Other | | 0.06116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571576 ave 571576 max 571576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571576 Ave neighs/atom = 142.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270181692795, Press = 4.88585260429385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8892.6235 -8892.6235 -9055.4161 -9055.4161 314.93334 314.93334 91502.524 91502.524 -1237.0122 -1237.0122 210000 -8891.2851 -8891.2851 -9054.7423 -9054.7423 316.21908 316.21908 91536.167 91536.167 -514.3835 -514.3835 Loop time of 47.035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.837 ns/day, 13.065 hours/ns, 21.261 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.458 | 46.458 | 46.458 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40692 | 0.40692 | 0.40692 | 0.0 | 0.87 Other | | 0.04136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571468 ave 571468 max 571468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571468 Ave neighs/atom = 142.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.271328850627, Press = 5.13343083906565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8891.2851 -8891.2851 -9054.7423 -9054.7423 316.21908 316.21908 91536.167 91536.167 -514.3835 -514.3835 211000 -8894.1884 -8894.1884 -9053.9831 -9053.9831 309.13372 309.13372 91377.41 91377.41 -1419.432 -1419.432 Loop time of 47.6802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.245 hours/ns, 20.973 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.067 | 47.067 | 47.067 | 0.0 | 98.71 Neigh | 0.039145 | 0.039145 | 0.039145 | 0.0 | 0.08 Comm | 0.088787 | 0.088787 | 0.088787 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46389 | 0.46389 | 0.46389 | 0.0 | 0.97 Other | | 0.02124 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571742 ave 571742 max 571742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571742 Ave neighs/atom = 142.935 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273339288163, Press = 5.13207546355813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8894.1884 -8894.1884 -9053.9831 -9053.9831 309.13372 309.13372 91377.41 91377.41 -1419.432 -1419.432 212000 -8893.5673 -8893.5673 -9053.9919 -9053.9919 310.35223 310.35223 91433.74 91433.74 347.91814 347.91814 Loop time of 46.0078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.878 ns/day, 12.780 hours/ns, 21.735 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.524 | 45.524 | 45.524 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33429 | 0.33429 | 0.33429 | 0.0 | 0.73 Other | | 0.04123 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572290 ave 572290 max 572290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572290 Ave neighs/atom = 143.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26275094811, Press = 5.0548117187991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8893.5673 -8893.5673 -9053.9919 -9053.9919 310.35223 310.35223 91433.74 91433.74 347.91814 347.91814 213000 -8896.3232 -8896.3232 -9054.334 -9054.334 305.68266 305.68266 91507.634 91507.634 -117.40716 -117.40716 Loop time of 46.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.651 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.733 | 45.733 | 45.733 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088689 | 0.088689 | 0.088689 | 0.0 | 0.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.34383 | 0.34383 | 0.34383 | 0.0 | 0.74 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572002 ave 572002 max 572002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572002 Ave neighs/atom = 143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267165293977, Press = 4.97456473792889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8896.3232 -8896.3232 -9054.334 -9054.334 305.68266 305.68266 91507.634 91507.634 -117.40716 -117.40716 214000 -8892.2207 -8892.2207 -9056.9596 -9056.9596 318.69857 318.69857 91599.821 91599.821 -3696.3054 -3696.3054 Loop time of 46.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.957 hours/ns, 21.439 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.151 | 46.151 | 46.151 | 0.0 | 98.94 Neigh | 0.038676 | 0.038676 | 0.038676 | 0.0 | 0.08 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30496 | 0.30496 | 0.30496 | 0.0 | 0.65 Other | | 0.04112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571792 ave 571792 max 571792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571792 Ave neighs/atom = 142.948 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273928650799, Press = 4.88277687683339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8892.2207 -8892.2207 -9056.9596 -9056.9596 318.69857 318.69857 91599.821 91599.821 -3696.3054 -3696.3054 215000 -8896.7086 -8896.7086 -9058.8641 -9058.8641 313.7009 313.7009 91527.723 91527.723 2082.5712 2082.5712 Loop time of 51.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.252 hours/ns, 19.490 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.776 | 50.776 | 50.776 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3833 | 0.3833 | 0.3833 | 0.0 | 0.75 Other | | 0.04113 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570810 ave 570810 max 570810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570810 Ave neighs/atom = 142.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27304259806, Press = 5.00822193367014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8896.7086 -8896.7086 -9058.8641 -9058.8641 313.7009 313.7009 91527.723 91527.723 2082.5712 2082.5712 216000 -8898.0794 -8898.0794 -9058.8303 -9058.8303 310.98353 310.98353 91618.995 91618.995 -3243.4425 -3243.4425 Loop time of 52.7434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.651 hours/ns, 18.960 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.014 | 52.014 | 52.014 | 0.0 | 98.62 Neigh | 0.036306 | 0.036306 | 0.036306 | 0.0 | 0.07 Comm | 0.16868 | 0.16868 | 0.16868 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48312 | 0.48312 | 0.48312 | 0.0 | 0.92 Other | | 0.04097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571220 ave 571220 max 571220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571220 Ave neighs/atom = 142.805 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.278973165774, Press = 4.95544946250303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8898.0794 -8898.0794 -9058.8303 -9058.8303 310.98353 310.98353 91618.995 91618.995 -3243.4425 -3243.4425 217000 -8902.984 -8902.984 -9061.8769 -9061.8769 307.38897 307.38897 91573.688 91573.688 1296.4539 1296.4539 Loop time of 52.018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.661 ns/day, 14.449 hours/ns, 19.224 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.299 | 51.299 | 51.299 | 0.0 | 98.62 Neigh | 0.058667 | 0.058667 | 0.058667 | 0.0 | 0.11 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50076 | 0.50076 | 0.50076 | 0.0 | 0.96 Other | | 0.03099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571678 ave 571678 max 571678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571678 Ave neighs/atom = 142.919 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.280949366514, Press = 4.88122961023476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8902.984 -8902.984 -9061.8769 -9061.8769 307.38897 307.38897 91573.688 91573.688 1296.4539 1296.4539 218000 -8898.1655 -8898.1655 -9059.0034 -9059.0034 311.15173 311.15173 91586.736 91586.736 216.55745 216.55745 Loop time of 52.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.500 hours/ns, 19.158 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.679 | 51.679 | 51.679 | 0.0 | 99.00 Neigh | 0.036383 | 0.036383 | 0.036383 | 0.0 | 0.07 Comm | 0.068627 | 0.068627 | 0.068627 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38429 | 0.38429 | 0.38429 | 0.0 | 0.74 Other | | 0.03011 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570874 ave 570874 max 570874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570874 Ave neighs/atom = 142.719 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.271581274879, Press = 4.87439430625137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8898.1655 -8898.1655 -9059.0034 -9059.0034 311.15173 311.15173 91586.736 91586.736 216.55745 216.55745 219000 -8894.2392 -8894.2392 -9057.7684 -9057.7684 316.35835 316.35835 91550.886 91550.886 529.52887 529.52887 Loop time of 49.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.883 hours/ns, 20.008 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.508 | 49.508 | 49.508 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34318 | 0.34318 | 0.34318 | 0.0 | 0.69 Other | | 0.02105 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570912 ave 570912 max 570912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570912 Ave neighs/atom = 142.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.276529264122, Press = 4.8926908573152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8894.2392 -8894.2392 -9057.7684 -9057.7684 316.35835 316.35835 91550.886 91550.886 529.52887 529.52887 220000 -8898.1096 -8898.1096 -9060.0311 -9060.0311 313.24813 313.24813 91600.543 91600.543 -775.20105 -775.20105 Loop time of 50.2646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.962 hours/ns, 19.895 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.641 | 49.641 | 49.641 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34388 | 0.34388 | 0.34388 | 0.0 | 0.68 Other | | 0.1112 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571368 ave 571368 max 571368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571368 Ave neighs/atom = 142.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.278808019977, Press = 4.89469864065184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8898.1096 -8898.1096 -9060.0311 -9060.0311 313.24813 313.24813 91600.543 91600.543 -775.20105 -775.20105 221000 -8897.7835 -8897.7835 -9059.4029 -9059.4029 312.6636 312.6636 91721.214 91721.214 537.86862 537.86862 Loop time of 46.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.852 hours/ns, 21.614 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.762 | 45.762 | 45.762 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3549 | 0.3549 | 0.3549 | 0.0 | 0.77 Other | | 0.02122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570594 ave 570594 max 570594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570594 Ave neighs/atom = 142.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288883820102, Press = 4.89875172494828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8897.7835 -8897.7835 -9059.4029 -9059.4029 312.6636 312.6636 91721.214 91721.214 537.86862 537.86862 222000 -8901.7613 -8901.7613 -9065.908 -9065.908 317.55288 317.55288 91556.776 91556.776 3842.7079 3842.7079 Loop time of 47.6429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.234 hours/ns, 20.989 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.049 | 47.049 | 47.049 | 0.0 | 98.75 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.04 Comm | 0.087849 | 0.087849 | 0.087849 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44682 | 0.44682 | 0.44682 | 0.0 | 0.94 Other | | 0.04098 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570892 ave 570892 max 570892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570892 Ave neighs/atom = 142.723 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287330653603, Press = 4.81414167199667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8901.7613 -8901.7613 -9065.908 -9065.908 317.55288 317.55288 91556.776 91556.776 3842.7079 3842.7079 223000 -8896.6627 -8896.6627 -9057.5752 -9057.5752 311.29612 311.29612 91655.816 91655.816 2205.0142 2205.0142 Loop time of 47.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.203 hours/ns, 21.038 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.022 | 47.022 | 47.022 | 0.0 | 98.93 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 0.03 Comm | 0.068741 | 0.068741 | 0.068741 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38468 | 0.38468 | 0.38468 | 0.0 | 0.81 Other | | 0.04121 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570838 ave 570838 max 570838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570838 Ave neighs/atom = 142.709 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.29350806028, Press = 4.94065577448596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8896.6627 -8896.6627 -9057.5752 -9057.5752 311.29612 311.29612 91655.816 91655.816 2205.0142 2205.0142 224000 -8901.1277 -8901.1277 -9062.8977 -9062.8977 312.95496 312.95496 91592.564 91592.564 2862.7074 2862.7074 Loop time of 46.1016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.806 hours/ns, 21.691 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.468 | 45.468 | 45.468 | 0.0 | 98.63 Neigh | 0.038986 | 0.038986 | 0.038986 | 0.0 | 0.08 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44494 | 0.44494 | 0.44494 | 0.0 | 0.97 Other | | 0.02148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570922 ave 570922 max 570922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570922 Ave neighs/atom = 142.731 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.294245312481, Press = 4.92782397467215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8901.1277 -8901.1277 -9062.8977 -9062.8977 312.95496 312.95496 91592.564 91592.564 2862.7074 2862.7074 225000 -8905.4466 -8905.4466 -9065.9352 -9065.9352 310.47601 310.47601 91542.283 91542.283 3331.8336 3331.8336 Loop time of 44.5304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.370 hours/ns, 22.457 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.978 | 43.978 | 43.978 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36323 | 0.36323 | 0.36323 | 0.0 | 0.82 Other | | 0.04114 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570964 ave 570964 max 570964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570964 Ave neighs/atom = 142.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.285811509276, Press = 4.82521777759367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8905.4466 -8905.4466 -9065.9352 -9065.9352 310.47601 310.47601 91542.283 91542.283 3331.8336 3331.8336 226000 -8905.6745 -8905.6745 -9064.5675 -9064.5675 307.38933 307.38933 91656.895 91656.895 2461.227 2461.227 Loop time of 45.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.511 hours/ns, 22.203 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.476 | 44.476 | 44.476 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088422 | 0.088422 | 0.088422 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41378 | 0.41378 | 0.41378 | 0.0 | 0.92 Other | | 0.06108 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571496 ave 571496 max 571496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571496 Ave neighs/atom = 142.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286418506456, Press = 4.64197684388526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8905.6745 -8905.6745 -9064.5675 -9064.5675 307.38933 307.38933 91656.895 91656.895 2461.227 2461.227 227000 -8899.0144 -8899.0144 -9064.1916 -9064.1916 319.54646 319.54646 91581.625 91581.625 -896.42236 -896.42236 Loop time of 45.062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.517 hours/ns, 22.192 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.631 | 44.631 | 44.631 | 0.0 | 99.04 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.09 Comm | 0.068411 | 0.068411 | 0.068411 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30313 | 0.30313 | 0.30313 | 0.0 | 0.67 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570646 ave 570646 max 570646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570646 Ave neighs/atom = 142.661 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.287146063348, Press = 4.69562145223172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8899.0144 -8899.0144 -9064.1916 -9064.1916 319.54646 319.54646 91581.625 91581.625 -896.42236 -896.42236 228000 -8904.9068 -8904.9068 -9069.1603 -9069.1603 317.75953 317.75953 91739.417 91739.417 -1112.866 -1112.866 Loop time of 44.3778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.327 hours/ns, 22.534 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.777 | 43.777 | 43.777 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087772 | 0.087772 | 0.087772 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45259 | 0.45259 | 0.45259 | 0.0 | 1.02 Other | | 0.0609 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 571224 ave 571224 max 571224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571224 Ave neighs/atom = 142.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.289980204658, Press = 4.73516436029678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8904.9068 -8904.9068 -9069.1603 -9069.1603 317.75953 317.75953 91739.417 91739.417 -1112.866 -1112.866 229000 -8904.4739 -8904.4739 -9066.3328 -9066.3328 313.12705 313.12705 91744.363 91744.363 -1023.9467 -1023.9467 Loop time of 44.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.438 hours/ns, 22.332 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.258 | 44.258 | 44.258 | 0.0 | 98.84 Neigh | 0.076785 | 0.076785 | 0.076785 | 0.0 | 0.17 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24378 | 0.24378 | 0.24378 | 0.0 | 0.54 Other | | 0.04104 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569916 ave 569916 max 569916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569916 Ave neighs/atom = 142.479 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.284065645589, Press = 4.60127426473433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8904.4739 -8904.4739 -9066.3328 -9066.3328 313.12705 313.12705 91744.363 91744.363 -1023.9467 -1023.9467 230000 -8911.6827 -8911.6827 -9072.8883 -9072.8883 311.86315 311.86315 91693.253 91693.253 1301.4414 1301.4414 Loop time of 44.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.443 hours/ns, 22.325 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.189 | 44.189 | 44.189 | 0.0 | 98.65 Neigh | 0.09056 | 0.09056 | 0.09056 | 0.0 | 0.20 Comm | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3644 | 0.3644 | 0.3644 | 0.0 | 0.81 Other | | 0.02087 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569636 ave 569636 max 569636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569636 Ave neighs/atom = 142.409 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.28297143824, Press = 4.73530845577558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8911.6827 -8911.6827 -9072.8883 -9072.8883 311.86315 311.86315 91693.253 91693.253 1301.4414 1301.4414 231000 -8904.9266 -8904.9266 -9070.5834 -9070.5834 320.47432 320.47432 91722.239 91722.239 1377.2868 1377.2868 Loop time of 43.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 1.999 ns/day, 12.005 hours/ns, 23.139 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.545 | 42.545 | 42.545 | 0.0 | 98.45 Neigh | 0.077899 | 0.077899 | 0.077899 | 0.0 | 0.18 Comm | 0.088526 | 0.088526 | 0.088526 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44399 | 0.44399 | 0.44399 | 0.0 | 1.03 Other | | 0.06107 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 570044 ave 570044 max 570044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570044 Ave neighs/atom = 142.511 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283567833106, Press = 4.62091967254392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8904.9266 -8904.9266 -9070.5834 -9070.5834 320.47432 320.47432 91722.239 91722.239 1377.2868 1377.2868 232000 -8910.1665 -8910.1665 -9071.6562 -9071.6562 312.4129 312.4129 91760.525 91760.525 -584.42673 -584.42673 Loop time of 43.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.217 hours/ns, 22.737 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.471 | 43.471 | 43.471 | 0.0 | 98.84 Neigh | 0.037471 | 0.037471 | 0.037471 | 0.0 | 0.09 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 0.60 Other | | 0.04099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569624 ave 569624 max 569624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569624 Ave neighs/atom = 142.406 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291503450275, Press = 4.57609396262462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8910.1665 -8910.1665 -9071.6562 -9071.6562 312.4129 312.4129 91760.525 91760.525 -584.42673 -584.42673 233000 -8908.6798 -8908.6798 -9071.6095 -9071.6095 315.19852 315.19852 91812.504 91812.504 1296.8134 1296.8134 Loop time of 43.946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.207 hours/ns, 22.755 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.585 | 43.585 | 43.585 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047509 | 0.047509 | 0.047509 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29228 | 0.29228 | 0.29228 | 0.0 | 0.67 Other | | 0.021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569890 ave 569890 max 569890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569890 Ave neighs/atom = 142.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.293121762478, Press = 4.60783759632914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8908.6798 -8908.6798 -9071.6095 -9071.6095 315.19852 315.19852 91812.504 91812.504 1296.8134 1296.8134 234000 -8914.3527 -8914.3527 -9076.0092 -9076.0092 312.73548 312.73548 91850.357 91850.357 1839.2255 1839.2255 Loop time of 45.943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.762 hours/ns, 21.766 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.352 | 45.352 | 45.352 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40249 | 0.40249 | 0.40249 | 0.0 | 0.88 Other | | 0.04108 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569506 ave 569506 max 569506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569506 Ave neighs/atom = 142.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294564388462, Press = 4.59683259465344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8914.3527 -8914.3527 -9076.0092 -9076.0092 312.73548 312.73548 91850.357 91850.357 1839.2255 1839.2255 235000 -8911.1147 -8911.1147 -9074.0573 -9074.0573 315.22344 315.22344 91905.76 91905.76 -1853.2887 -1853.2887 Loop time of 55.9726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.548 hours/ns, 17.866 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.293 | 55.293 | 55.293 | 0.0 | 98.79 Neigh | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.06 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47431 | 0.47431 | 0.47431 | 0.0 | 0.85 Other | | 0.02092 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568904 ave 568904 max 568904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568904 Ave neighs/atom = 142.226 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292660259748, Press = 4.59626677885766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8911.1147 -8911.1147 -9074.0573 -9074.0573 315.22344 315.22344 91905.76 91905.76 -1853.2887 -1853.2887 236000 -8913.8198 -8913.8198 -9074.8936 -9074.8936 311.60835 311.60835 91861.393 91861.393 494.08474 494.08474 Loop time of 55.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.497 hours/ns, 17.925 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.239 | 55.239 | 55.239 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099457 | 0.099457 | 0.099457 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38362 | 0.38362 | 0.38362 | 0.0 | 0.69 Other | | 0.06605 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569104 ave 569104 max 569104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569104 Ave neighs/atom = 142.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.28241558909, Press = 4.39530860527306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8913.8198 -8913.8198 -9074.8936 -9074.8936 311.60835 311.60835 91861.393 91861.393 494.08474 494.08474 237000 -8917.1051 -8917.1051 -9078.7878 -9078.7878 312.78613 312.78613 91938.686 91938.686 -2937.526 -2937.526 Loop time of 55.971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.548 hours/ns, 17.866 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.339 | 55.339 | 55.339 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45376 | 0.45376 | 0.45376 | 0.0 | 0.81 Other | | 0.04081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569160 ave 569160 max 569160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569160 Ave neighs/atom = 142.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277848150798, Press = 4.45135457427931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8917.1051 -8917.1051 -9078.7878 -9078.7878 312.78613 312.78613 91938.686 91938.686 -2937.526 -2937.526 238000 -8912.8888 -8912.8888 -9076.6208 -9076.6208 316.75058 316.75058 91893.048 91893.048 -82.23289 -82.23289 Loop time of 55.6325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.553 ns/day, 15.453 hours/ns, 17.975 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.982 | 54.982 | 54.982 | 0.0 | 98.83 Neigh | 0.056725 | 0.056725 | 0.056725 | 0.0 | 0.10 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42379 | 0.42379 | 0.42379 | 0.0 | 0.76 Other | | 0.06085 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569134 ave 569134 max 569134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569134 Ave neighs/atom = 142.284 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270738740796, Press = 4.54680493328027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8912.8888 -8912.8888 -9076.6208 -9076.6208 316.75058 316.75058 91893.048 91893.048 -82.23289 -82.23289 239000 -8919.451 -8919.451 -9080.6806 -9080.6806 311.90951 311.90951 91946.733 91946.733 159.76816 159.76816 Loop time of 55.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.308 hours/ns, 18.146 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.581 | 54.581 | 54.581 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 0.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39703 | 0.39703 | 0.39703 | 0.0 | 0.72 Other | | 0.03356 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568966 ave 568966 max 568966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568966 Ave neighs/atom = 142.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262997291859, Press = 4.42078873848559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8919.451 -8919.451 -9080.6806 -9080.6806 311.90951 311.90951 91946.733 91946.733 159.76816 159.76816 240000 -8913.1017 -8913.1017 -9076.6682 -9076.6682 316.4305 316.4305 91903.465 91903.465 -205.28275 -205.28275 Loop time of 54.1189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.033 hours/ns, 18.478 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.536 | 53.536 | 53.536 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39453 | 0.39453 | 0.39453 | 0.0 | 0.73 Other | | 0.06086 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568834 ave 568834 max 568834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568834 Ave neighs/atom = 142.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258190630034, Press = 4.57792278256806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8913.1017 -8913.1017 -9076.6682 -9076.6682 316.4305 316.4305 91903.465 91903.465 -205.28275 -205.28275 241000 -8921.073 -8921.073 -9079.6083 -9079.6083 306.69724 306.69724 91925.161 91925.161 1161.3823 1161.3823 Loop time of 55.7395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.483 hours/ns, 17.941 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.275 | 55.275 | 55.275 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087705 | 0.087705 | 0.087705 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31549 | 0.31549 | 0.31549 | 0.0 | 0.57 Other | | 0.06119 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569110 ave 569110 max 569110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569110 Ave neighs/atom = 142.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250137694041, Press = 4.41148836458722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8921.073 -8921.073 -9079.6083 -9079.6083 306.69724 306.69724 91925.161 91925.161 1161.3823 1161.3823 242000 -8915.7023 -8915.7023 -9076.6117 -9076.6117 311.29019 311.29019 91960.524 91960.524 -1638.4969 -1638.4969 Loop time of 54.4686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.130 hours/ns, 18.359 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.946 | 53.946 | 53.946 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087446 | 0.087446 | 0.087446 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 0.69 Other | | 0.06126 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568942 ave 568942 max 568942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568942 Ave neighs/atom = 142.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249648086861, Press = 4.41032480027299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8915.7023 -8915.7023 -9076.6117 -9076.6117 311.29019 311.29019 91960.524 91960.524 -1638.4969 -1638.4969 243000 -8913.2836 -8913.2836 -9071.7666 -9071.7666 306.59616 306.59616 92047.222 92047.222 -2153.9659 -2153.9659 Loop time of 55.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.066 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.88 | 54.88 | 54.88 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088068 | 0.088068 | 0.088068 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3425 | 0.3425 | 0.3425 | 0.0 | 0.62 Other | | 0.04116 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568624 ave 568624 max 568624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568624 Ave neighs/atom = 142.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.251433286115, Press = 4.46938517381311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8913.2836 -8913.2836 -9071.7666 -9071.7666 306.59616 306.59616 92047.222 92047.222 -2153.9659 -2153.9659 244000 -8917.8339 -8917.8339 -9079.1164 -9079.1164 312.01181 312.01181 91941.228 91941.228 3160.1943 3160.1943 Loop time of 54.9439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.200 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.421 | 54.421 | 54.421 | 0.0 | 99.05 Neigh | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.07 Comm | 0.088321 | 0.088321 | 0.088321 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37468 | 0.37468 | 0.37468 | 0.0 | 0.68 Other | | 0.02128 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568718 ave 568718 max 568718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568718 Ave neighs/atom = 142.179 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.252400638289, Press = 4.3311352067056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8917.8339 -8917.8339 -9079.1164 -9079.1164 312.01181 312.01181 91941.228 91941.228 3160.1943 3160.1943 245000 -8913.6223 -8913.6223 -9074.348 -9074.348 310.93493 310.93493 92003.899 92003.899 -867.018 -867.018 Loop time of 54.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.275 hours/ns, 18.185 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.348 | 54.348 | 54.348 | 0.0 | 98.83 Neigh | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.07 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 0.66 Other | | 0.07101 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568554 ave 568554 max 568554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568554 Ave neighs/atom = 142.138 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.251879280887, Press = 4.3957253137427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8913.6223 -8913.6223 -9074.348 -9074.348 310.93493 310.93493 92003.899 92003.899 -867.018 -867.018 246000 -8913.5797 -8913.5797 -9074.5209 -9074.5209 311.35166 311.35166 92034.954 92034.954 979.4043 979.4043 Loop time of 54.0367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.446 | 53.446 | 53.446 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13734 | 0.13734 | 0.13734 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3929 | 0.3929 | 0.3929 | 0.0 | 0.73 Other | | 0.06091 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568334 ave 568334 max 568334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568334 Ave neighs/atom = 142.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250420873491, Press = 4.38045542657758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8913.5797 -8913.5797 -9074.5209 -9074.5209 311.35166 311.35166 92034.954 92034.954 979.4043 979.4043 247000 -8917.7171 -8917.7171 -9079.6084 -9079.6084 313.18978 313.18978 92034.756 92034.756 -2130.7668 -2130.7668 Loop time of 56.1485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.597 hours/ns, 17.810 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.507 | 55.507 | 55.507 | 0.0 | 98.86 Neigh | 0.076431 | 0.076431 | 0.076431 | 0.0 | 0.14 Comm | 0.22054 | 0.22054 | 0.22054 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3039 | 0.3039 | 0.3039 | 0.0 | 0.54 Other | | 0.04053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568726 ave 568726 max 568726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568726 Ave neighs/atom = 142.181 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256614107469, Press = 4.10718942721236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8917.7171 -8917.7171 -9079.6084 -9079.6084 313.18978 313.18978 92034.756 92034.756 -2130.7668 -2130.7668 248000 -8915.5494 -8915.5494 -9080.551 -9080.551 319.20672 319.20672 91917.352 91917.352 978.53097 978.53097 Loop time of 55.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.443 hours/ns, 17.987 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.904 | 54.904 | 54.904 | 0.0 | 98.76 Neigh | 0.058808 | 0.058808 | 0.058808 | 0.0 | 0.11 Comm | 0.08785 | 0.08785 | 0.08785 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50355 | 0.50355 | 0.50355 | 0.0 | 0.91 Other | | 0.04084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568702 ave 568702 max 568702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568702 Ave neighs/atom = 142.175 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260178163996, Press = 4.27013095824724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8915.5494 -8915.5494 -9080.551 -9080.551 319.20672 319.20672 91917.352 91917.352 978.53097 978.53097 249000 -8917.9852 -8917.9852 -9079.6425 -9079.6425 312.73702 312.73702 91911.048 91911.048 749.68999 749.68999 Loop time of 54.18 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.050 hours/ns, 18.457 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.695 | 53.695 | 53.695 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30671 | 0.30671 | 0.30671 | 0.0 | 0.57 Other | | 0.05075 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568994 ave 568994 max 568994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568994 Ave neighs/atom = 142.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26037284377, Press = 4.21758125318187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8917.9852 -8917.9852 -9079.6425 -9079.6425 312.73702 312.73702 91911.048 91911.048 749.68999 749.68999 250000 -8915.703 -8915.703 -9080.9968 -9080.9968 319.77206 319.77206 91944.716 91944.716 2014.9371 2014.9371 Loop time of 54.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.358 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.861 | 53.861 | 53.861 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46374 | 0.46374 | 0.46374 | 0.0 | 0.85 Other | | 0.04108 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 569022 ave 569022 max 569022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 569022 Ave neighs/atom = 142.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261273368616, Press = 4.32206002305112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8915.703 -8915.703 -9080.9968 -9080.9968 319.77206 319.77206 91944.716 91944.716 2014.9371 2014.9371 251000 -8917.7157 -8917.7157 -9080.4347 -9080.4347 314.791 314.791 91970.582 91970.582 2132.4202 2132.4202 Loop time of 54.1018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.387 | 53.387 | 53.387 | 0.0 | 98.68 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.07 Comm | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48683 | 0.48683 | 0.48683 | 0.0 | 0.90 Other | | 0.02073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568950 ave 568950 max 568950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568950 Ave neighs/atom = 142.238 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261254554246, Press = 4.20919583750551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8917.7157 -8917.7157 -9080.4347 -9080.4347 314.791 314.791 91970.582 91970.582 2132.4202 2132.4202 252000 -8920.3791 -8920.3791 -9084.1933 -9084.1933 316.90966 316.90966 91981.829 91981.829 792.83226 792.83226 Loop time of 53.6018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.93 | 52.93 | 52.93 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44317 | 0.44317 | 0.44317 | 0.0 | 0.83 Other | | 0.04107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568852 ave 568852 max 568852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568852 Ave neighs/atom = 142.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.266294988733, Press = 4.15555954422934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8920.3791 -8920.3791 -9084.1933 -9084.1933 316.90966 316.90966 91981.829 91981.829 792.83226 792.83226 253000 -8912.4249 -8912.4249 -9079.2111 -9079.2111 322.65925 322.65925 92018.971 92018.971 -514.32469 -514.32469 Loop time of 54.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.578 ns/day, 15.208 hours/ns, 18.266 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.041 | 54.041 | 54.041 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.179 | 0.179 | 0.179 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42595 | 0.42595 | 0.42595 | 0.0 | 0.78 Other | | 0.1015 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568556 ave 568556 max 568556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568556 Ave neighs/atom = 142.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270109458721, Press = 4.2838071509688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8912.4249 -8912.4249 -9079.2111 -9079.2111 322.65925 322.65925 92018.971 92018.971 -514.32469 -514.32469 254000 -8920.2552 -8920.2552 -9081.8257 -9081.8257 312.56901 312.56901 91952.342 91952.342 3156.4475 3156.4475 Loop time of 52.5805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.606 hours/ns, 19.018 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.967 | 51.967 | 51.967 | 0.0 | 98.83 Neigh | 0.016075 | 0.016075 | 0.016075 | 0.0 | 0.03 Comm | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40699 | 0.40699 | 0.40699 | 0.0 | 0.77 Other | | 0.04125 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568464 ave 568464 max 568464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568464 Ave neighs/atom = 142.116 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271650228809, Press = 4.08206786257627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8920.2552 -8920.2552 -9081.8257 -9081.8257 312.56901 312.56901 91952.342 91952.342 3156.4475 3156.4475 255000 -8917.3458 -8917.3458 -9080.3529 -9080.3529 315.34823 315.34823 92074.376 92074.376 -435.5618 -435.5618 Loop time of 51.9239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.423 hours/ns, 19.259 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.401 | 51.401 | 51.401 | 0.0 | 98.99 Neigh | 0.038496 | 0.038496 | 0.038496 | 0.0 | 0.07 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31605 | 0.31605 | 0.31605 | 0.0 | 0.61 Other | | 0.02082 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567318 ave 567318 max 567318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567318 Ave neighs/atom = 141.829 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274331578529, Press = 4.19040185123434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8917.3458 -8917.3458 -9080.3529 -9080.3529 315.34823 315.34823 92074.376 92074.376 -435.5618 -435.5618 256000 -8926.3645 -8926.3645 -9085.2339 -9085.2339 307.34372 307.34372 92103.641 92103.641 236.48105 236.48105 Loop time of 49.1842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.662 hours/ns, 20.332 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.653 | 48.653 | 48.653 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40193 | 0.40193 | 0.40193 | 0.0 | 0.82 Other | | 0.02101 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568080 ave 568080 max 568080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568080 Ave neighs/atom = 142.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27598696747, Press = 4.1666960705396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8926.3645 -8926.3645 -9085.2339 -9085.2339 307.34372 307.34372 92103.641 92103.641 236.48105 236.48105 257000 -8918.7341 -8918.7341 -9083.8053 -9083.8053 319.34135 319.34135 92187.41 92187.41 -2377.6309 -2377.6309 Loop time of 50.5216 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.034 hours/ns, 19.794 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.968 | 49.968 | 49.968 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38419 | 0.38419 | 0.38419 | 0.0 | 0.76 Other | | 0.02103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567682 ave 567682 max 567682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567682 Ave neighs/atom = 141.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.280978824355, Press = 4.14142526989616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8918.7341 -8918.7341 -9083.8053 -9083.8053 319.34135 319.34135 92187.41 92187.41 -2377.6309 -2377.6309 258000 -8925.8735 -8925.8735 -9087.9027 -9087.9027 313.45644 313.45644 92098.581 92098.581 2748.4475 2748.4475 Loop time of 50.0491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.903 hours/ns, 19.980 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.483 | 49.483 | 49.483 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39725 | 0.39725 | 0.39725 | 0.0 | 0.79 Other | | 0.06054 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567518 ave 567518 max 567518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567518 Ave neighs/atom = 141.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283093409864, Press = 4.14547234281674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8925.8735 -8925.8735 -9087.9027 -9087.9027 313.45644 313.45644 92098.581 92098.581 2748.4475 2748.4475 259000 -8923.3242 -8923.3242 -9087.2009 -9087.2009 317.03058 317.03058 92117.612 92117.612 1517.0008 1517.0008 Loop time of 50.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.092 hours/ns, 19.712 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.151 | 50.151 | 50.151 | 0.0 | 98.86 Neigh | 0.056873 | 0.056873 | 0.056873 | 0.0 | 0.11 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30427 | 0.30427 | 0.30427 | 0.0 | 0.60 Other | | 0.07076 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566696 ave 566696 max 566696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566696 Ave neighs/atom = 141.674 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.290368085986, Press = 4.01512827395069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8923.3242 -8923.3242 -9087.2009 -9087.2009 317.03058 317.03058 92117.612 92117.612 1517.0008 1517.0008 260000 -8930.2309 -8930.2309 -9092.3188 -9092.3188 313.57007 313.57007 92199.405 92199.405 2297.749 2297.749 Loop time of 50.1679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.936 hours/ns, 19.933 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.655 | 49.655 | 49.655 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38425 | 0.38425 | 0.38425 | 0.0 | 0.77 Other | | 0.02106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567916 ave 567916 max 567916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567916 Ave neighs/atom = 141.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.296448982114, Press = 4.21484071234289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8930.2309 -8930.2309 -9092.3188 -9092.3188 313.57007 313.57007 92199.405 92199.405 2297.749 2297.749 261000 -8932.5743 -8932.5743 -9092.3763 -9092.3763 309.14771 309.14771 92123.925 92123.925 2120.3241 2120.3241 Loop time of 50.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.132 hours/ns, 19.657 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.31 | 50.31 | 50.31 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34454 | 0.34454 | 0.34454 | 0.0 | 0.68 Other | | 0.06102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567120 ave 567120 max 567120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567120 Ave neighs/atom = 141.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.295301458766, Press = 4.00586770366775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8932.5743 -8932.5743 -9092.3763 -9092.3763 309.14771 309.14771 92123.925 92123.925 2120.3241 2120.3241 262000 -8923.2785 -8923.2785 -9088.8042 -9088.8042 320.22052 320.22052 92256.972 92256.972 -11.190449 -11.190449 Loop time of 50.4155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.004 hours/ns, 19.835 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.824 | 49.824 | 49.824 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38323 | 0.38323 | 0.38323 | 0.0 | 0.76 Other | | 0.08101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567860 ave 567860 max 567860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567860 Ave neighs/atom = 141.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294361559706, Press = 4.06071518728286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8923.2785 -8923.2785 -9088.8042 -9088.8042 320.22052 320.22052 92256.972 92256.972 -11.190449 -11.190449 263000 -8927.2109 -8927.2109 -9088.0602 -9088.0602 311.17383 311.17383 92220.826 92220.826 1777.0172 1777.0172 Loop time of 48.349 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.430 hours/ns, 20.683 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.869 | 47.869 | 47.869 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34415 | 0.34415 | 0.34415 | 0.0 | 0.71 Other | | 0.02081 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566964 ave 566964 max 566964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566964 Ave neighs/atom = 141.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291660984801, Press = 4.1631883010541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8927.2109 -8927.2109 -9088.0602 -9088.0602 311.17383 311.17383 92220.826 92220.826 1777.0172 1777.0172 264000 -8929.0127 -8929.0127 -9090.1352 -9090.1352 311.70227 311.70227 92229.306 92229.306 732.86849 732.86849 Loop time of 50.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.708 ns/day, 14.050 hours/ns, 19.770 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.077 | 50.077 | 50.077 | 0.0 | 99.01 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 0.03 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33839 | 0.33839 | 0.33839 | 0.0 | 0.67 Other | | 0.02094 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566976 ave 566976 max 566976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566976 Ave neighs/atom = 141.744 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287290027988, Press = 4.06511425968831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 264000 -8929.0127 -8929.0127 -9090.1352 -9090.1352 311.70227 311.70227 92229.306 92229.306 732.86849 732.86849 265000 -8925.623 -8925.623 -9089.7511 -9089.7511 317.51699 317.51699 92210.725 92210.725 3526.5101 3526.5101 Loop time of 50.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.974 hours/ns, 19.878 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.718 | 49.718 | 49.718 | 0.0 | 98.83 Neigh | 0.058742 | 0.058742 | 0.058742 | 0.0 | 0.12 Comm | 0.12938 | 0.12938 | 0.12938 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32489 | 0.32489 | 0.32489 | 0.0 | 0.65 Other | | 0.07536 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566994 ave 566994 max 566994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566994 Ave neighs/atom = 141.749 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.286541172895, Press = 4.07431773682061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 265000 -8925.623 -8925.623 -9089.7511 -9089.7511 317.51699 317.51699 92210.725 92210.725 3526.5101 3526.5101 266000 -8934.0259 -8934.0259 -9093.7603 -9093.7603 309.01716 309.01716 92292.817 92292.817 -2936.7208 -2936.7208 Loop time of 48.1999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.793 ns/day, 13.389 hours/ns, 20.747 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.618 | 47.618 | 47.618 | 0.0 | 98.79 Neigh | 0.038619 | 0.038619 | 0.038619 | 0.0 | 0.08 Comm | 0.088085 | 0.088085 | 0.088085 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39469 | 0.39469 | 0.39469 | 0.0 | 0.82 Other | | 0.06077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566846 ave 566846 max 566846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566846 Ave neighs/atom = 141.712 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279986867368, Press = 3.92095723244914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 266000 -8934.0259 -8934.0259 -9093.7603 -9093.7603 309.01716 309.01716 92292.817 92292.817 -2936.7208 -2936.7208 267000 -8931.2382 -8931.2382 -9092.5959 -9092.5959 312.15738 312.15738 92234.952 92234.952 113.2766 113.2766 Loop time of 50.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.064 hours/ns, 19.750 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.966 | 49.966 | 49.966 | 0.0 | 98.69 Neigh | 0.078099 | 0.078099 | 0.078099 | 0.0 | 0.15 Comm | 0.048084 | 0.048084 | 0.048084 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47836 | 0.47836 | 0.47836 | 0.0 | 0.94 Other | | 0.06102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567784 ave 567784 max 567784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567784 Ave neighs/atom = 141.946 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281847670131, Press = 4.02068914442202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 267000 -8931.2382 -8931.2382 -9092.5959 -9092.5959 312.15738 312.15738 92234.952 92234.952 113.2766 113.2766 268000 -8932.723 -8932.723 -9093.0741 -9093.0741 310.21017 310.21017 92337.162 92337.162 -2173.8462 -2173.8462 Loop time of 50.3792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.849 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.713 | 49.713 | 49.713 | 0.0 | 98.68 Neigh | 0.056232 | 0.056232 | 0.056232 | 0.0 | 0.11 Comm | 0.20789 | 0.20789 | 0.20789 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38154 | 0.38154 | 0.38154 | 0.0 | 0.76 Other | | 0.02077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567374 ave 567374 max 567374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567374 Ave neighs/atom = 141.844 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287341996634, Press = 3.93147779714621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 268000 -8932.723 -8932.723 -9093.0741 -9093.0741 310.21017 310.21017 92337.162 92337.162 -2173.8462 -2173.8462 269000 -8924.5601 -8924.5601 -9088.618 -9088.618 317.3812 317.3812 92173.566 92173.566 2543.7263 2543.7263 Loop time of 50.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.087 hours/ns, 19.719 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.063 | 50.063 | 50.063 | 0.0 | 98.72 Neigh | 0.039184 | 0.039184 | 0.039184 | 0.0 | 0.08 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41261 | 0.41261 | 0.41261 | 0.0 | 0.81 Other | | 0.08084 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567664 ave 567664 max 567664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567664 Ave neighs/atom = 141.916 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291145040734, Press = 3.85147348183321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 269000 -8924.5601 -8924.5601 -9088.618 -9088.618 317.3812 317.3812 92173.566 92173.566 2543.7263 2543.7263 270000 -8931.5538 -8931.5538 -9091.7133 -9091.7133 309.83946 309.83946 92258.989 92258.989 -2033.1081 -2033.1081 Loop time of 49.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.736 ns/day, 13.826 hours/ns, 20.091 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.265 | 49.265 | 49.265 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35941 | 0.35941 | 0.35941 | 0.0 | 0.72 Other | | 0.04097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567726 ave 567726 max 567726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567726 Ave neighs/atom = 141.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2959485467, Press = 3.94222867443349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 270000 -8931.5538 -8931.5538 -9091.7133 -9091.7133 309.83946 309.83946 92258.989 92258.989 -2033.1081 -2033.1081 271000 -8922.5507 -8922.5507 -9086.1942 -9086.1942 316.57942 316.57942 92271.497 92271.497 2025.6779 2025.6779 Loop time of 49.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.862 hours/ns, 20.039 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.42 | 49.42 | 49.42 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34417 | 0.34417 | 0.34417 | 0.0 | 0.69 Other | | 0.02098 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567068 ave 567068 max 567068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567068 Ave neighs/atom = 141.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.300181450907, Press = 4.06585019800595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 271000 -8922.5507 -8922.5507 -9086.1942 -9086.1942 316.57942 316.57942 92271.497 92271.497 2025.6779 2025.6779 272000 -8928.5202 -8928.5202 -9090.9581 -9090.9581 314.24715 314.24715 92212.692 92212.692 -47.974299 -47.974299 Loop time of 49.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.375 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.659 | 48.659 | 48.659 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067758 | 0.067758 | 0.067758 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32137 | 0.32137 | 0.32137 | 0.0 | 0.65 Other | | 0.03106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566986 ave 566986 max 566986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566986 Ave neighs/atom = 141.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.300817669524, Press = 3.93864898477772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 272000 -8928.5202 -8928.5202 -9090.9581 -9090.9581 314.24715 314.24715 92212.692 92212.692 -47.974299 -47.974299 273000 -8932.4397 -8932.4397 -9093.2235 -9093.2235 311.04704 311.04704 92297.833 92297.833 1176.1114 1176.1114 Loop time of 49.0969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.638 hours/ns, 20.368 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.645 | 48.645 | 48.645 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28297 | 0.28297 | 0.28297 | 0.0 | 0.58 Other | | 0.0411 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567160 ave 567160 max 567160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567160 Ave neighs/atom = 141.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.300267069458, Press = 3.79792571879756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 273000 -8932.4397 -8932.4397 -9093.2235 -9093.2235 311.04704 311.04704 92297.833 92297.833 1176.1114 1176.1114 274000 -8929.048 -8929.048 -9090.2861 -9090.2861 311.92593 311.92593 92271.838 92271.838 1797.1554 1797.1554 Loop time of 51.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.675 ns/day, 14.325 hours/ns, 19.391 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.798 | 50.798 | 50.798 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.54368 | 0.54368 | 0.54368 | 0.0 | 1.05 Other | | 0.06091 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566696 ave 566696 max 566696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566696 Ave neighs/atom = 141.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.297417173031, Press = 3.99376720237312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 274000 -8929.048 -8929.048 -9090.2861 -9090.2861 311.92593 311.92593 92271.838 92271.838 1797.1554 1797.1554 275000 -8935.3893 -8935.3893 -9095.5616 -9095.5616 309.86422 309.86422 92235.03 92235.03 254.87921 254.87921 Loop time of 50.654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.071 hours/ns, 19.742 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.117 | 50.117 | 50.117 | 0.0 | 98.94 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.08 Comm | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 0.77 Other | | 0.02077 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567616 ave 567616 max 567616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567616 Ave neighs/atom = 141.904 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.29085273426, Press = 3.87081656066513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 275000 -8935.3893 -8935.3893 -9095.5616 -9095.5616 309.86422 309.86422 92235.03 92235.03 254.87921 254.87921 276000 -8929.207 -8929.207 -9092.8129 -9092.8129 316.50675 316.50675 92318.546 92318.546 -1094.535 -1094.535 Loop time of 50.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.040 hours/ns, 19.785 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.013 | 50.013 | 50.013 | 0.0 | 98.95 Neigh | 0.036787 | 0.036787 | 0.036787 | 0.0 | 0.07 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34394 | 0.34394 | 0.34394 | 0.0 | 0.68 Other | | 0.04089 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567394 ave 567394 max 567394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567394 Ave neighs/atom = 141.849 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.284210446259, Press = 3.85529473693414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 276000 -8929.207 -8929.207 -9092.8129 -9092.8129 316.50675 316.50675 92318.546 92318.546 -1094.535 -1094.535 277000 -8932.4973 -8932.4973 -9094.0443 -9094.0443 312.52362 312.52362 92303.822 92303.822 -687.41907 -687.41907 Loop time of 50.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.989 hours/ns, 19.856 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.822 | 49.822 | 49.822 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098476 | 0.098476 | 0.098476 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42115 | 0.42115 | 0.42115 | 0.0 | 0.84 Other | | 0.02073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566702 ave 566702 max 566702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566702 Ave neighs/atom = 141.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283177435401, Press = 3.77102011988846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 277000 -8932.4973 -8932.4973 -9094.0443 -9094.0443 312.52362 312.52362 92303.822 92303.822 -687.41907 -687.41907 278000 -8940.018 -8940.018 -9097.5368 -9097.5368 304.73065 304.73065 92288.835 92288.835 -1728.4109 -1728.4109 Loop time of 49.9449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.874 hours/ns, 20.022 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.482 | 49.482 | 49.482 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30478 | 0.30478 | 0.30478 | 0.0 | 0.61 Other | | 0.04095 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566904 ave 566904 max 566904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566904 Ave neighs/atom = 141.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279692566641, Press = 3.72853705544601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 278000 -8940.018 -8940.018 -9097.5368 -9097.5368 304.73065 304.73065 92288.835 92288.835 -1728.4109 -1728.4109 279000 -8930.8462 -8930.8462 -9096.3178 -9096.3178 320.11603 320.11603 92315.885 92315.885 290.4243 290.4243 Loop time of 52.0812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.467 hours/ns, 19.201 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.397 | 51.397 | 51.397 | 0.0 | 98.69 Neigh | 0.081713 | 0.081713 | 0.081713 | 0.0 | 0.16 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41264 | 0.41264 | 0.41264 | 0.0 | 0.79 Other | | 0.06086 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566364 ave 566364 max 566364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566364 Ave neighs/atom = 141.591 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.274721001697, Press = 3.72859397054951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 279000 -8930.8462 -8930.8462 -9096.3178 -9096.3178 320.11603 320.11603 92315.885 92315.885 290.4243 290.4243 280000 -8934.7957 -8934.7957 -9094.4039 -9094.4039 308.77293 308.77293 92286.006 92286.006 -1224.5745 -1224.5745 Loop time of 50.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.952 hours/ns, 19.909 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.738 | 49.738 | 49.738 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067701 | 0.067701 | 0.067701 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40237 | 0.40237 | 0.40237 | 0.0 | 0.80 Other | | 0.02076 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566348 ave 566348 max 566348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566348 Ave neighs/atom = 141.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273113945307, Press = 3.79281210683121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 280000 -8934.7957 -8934.7957 -9094.4039 -9094.4039 308.77293 308.77293 92286.006 92286.006 -1224.5745 -1224.5745 281000 -8928.3393 -8928.3393 -9091.7912 -9091.7912 316.20868 316.20868 92322.425 92322.425 -180.53033 -180.53033 Loop time of 50.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.471 | 49.471 | 49.471 | 0.0 | 98.79 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 0.03 Comm | 0.20042 | 0.20042 | 0.20042 | 0.0 | 0.40 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.35155 | 0.35155 | 0.35155 | 0.0 | 0.70 Other | | 0.04081 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567110 ave 567110 max 567110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567110 Ave neighs/atom = 141.778 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.271444862987, Press = 3.71998119354896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 281000 -8928.3393 -8928.3393 -9091.7912 -9091.7912 316.20868 316.20868 92322.425 92322.425 -180.53033 -180.53033 282000 -8931.9949 -8931.9949 -9097.9371 -9097.9371 321.02652 321.02652 92320.526 92320.526 -237.82712 -237.82712 Loop time of 49.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.626 hours/ns, 20.385 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.496 | 48.496 | 48.496 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3701 | 0.3701 | 0.3701 | 0.0 | 0.75 Other | | 0.081 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566484 ave 566484 max 566484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566484 Ave neighs/atom = 141.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272897495121, Press = 3.85881728063116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 282000 -8931.9949 -8931.9949 -9097.9371 -9097.9371 321.02652 321.02652 92320.526 92320.526 -237.82712 -237.82712 283000 -8930.1715 -8930.1715 -9093.3308 -9093.3308 315.6426 315.6426 92270.39 92270.39 1018.063 1018.063 Loop time of 51.1105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.690 ns/day, 14.197 hours/ns, 19.565 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.567 | 50.567 | 50.567 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35397 | 0.35397 | 0.35397 | 0.0 | 0.69 Other | | 0.06105 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566728 ave 566728 max 566728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566728 Ave neighs/atom = 141.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274681317319, Press = 3.64787774667177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 283000 -8930.1715 -8930.1715 -9093.3308 -9093.3308 315.6426 315.6426 92270.39 92270.39 1018.063 1018.063 284000 -8932.0212 -8932.0212 -9096.6308 -9096.6308 318.44848 318.44848 92295.661 92295.661 1617.4774 1617.4774 Loop time of 49.6073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.780 hours/ns, 20.158 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.154 | 49.154 | 49.154 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30442 | 0.30442 | 0.30442 | 0.0 | 0.61 Other | | 0.04077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566894 ave 566894 max 566894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566894 Ave neighs/atom = 141.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275857800165, Press = 3.85050784807593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 284000 -8932.0212 -8932.0212 -9096.6308 -9096.6308 318.44848 318.44848 92295.661 92295.661 1617.4774 1617.4774 285000 -8935.0053 -8935.0053 -9096.2257 -9096.2257 311.89178 311.89178 92325.948 92325.948 1338.7688 1338.7688 Loop time of 50.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.297 | 50.297 | 50.297 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067954 | 0.067954 | 0.067954 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51404 | 0.51404 | 0.51404 | 0.0 | 1.01 Other | | 0.04176 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566680 ave 566680 max 566680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566680 Ave neighs/atom = 141.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.282824155434, Press = 3.75920745458739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 285000 -8935.0053 -8935.0053 -9096.2257 -9096.2257 311.89178 311.89178 92325.948 92325.948 1338.7688 1338.7688 286000 -8931.4122 -8931.4122 -9093.9259 -9093.9259 314.39377 314.39377 92327.579 92327.579 471.30499 471.30499 Loop time of 50.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.979 hours/ns, 19.871 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.803 | 49.803 | 49.803 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33374 | 0.33374 | 0.33374 | 0.0 | 0.66 Other | | 0.06076 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566568 ave 566568 max 566568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566568 Ave neighs/atom = 141.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.285198577111, Press = 3.67712352919095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 286000 -8931.4122 -8931.4122 -9093.9259 -9093.9259 314.39377 314.39377 92327.579 92327.579 471.30499 471.30499 287000 -8934.0508 -8934.0508 -9095.8123 -9095.8123 312.93874 312.93874 92375.694 92375.694 49.926707 49.926707 Loop time of 50.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.892 hours/ns, 19.995 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.52 | 49.52 | 49.52 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14786 | 0.14786 | 0.14786 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30361 | 0.30361 | 0.30361 | 0.0 | 0.61 Other | | 0.04079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566890 ave 566890 max 566890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566890 Ave neighs/atom = 141.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.286634231717, Press = 3.67778997396006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 287000 -8934.0508 -8934.0508 -9095.8123 -9095.8123 312.93874 312.93874 92375.694 92375.694 49.926707 49.926707 288000 -8935.9301 -8935.9301 -9095.9518 -9095.9518 309.57287 309.57287 92332.325 92332.325 -1336.5699 -1336.5699 Loop time of 49.883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.856 hours/ns, 20.047 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.39 | 49.39 | 49.39 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 0.73 Other | | 0.02086 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566184 ave 566184 max 566184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566184 Ave neighs/atom = 141.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.278483581314, Press = 3.74856389417316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 288000 -8935.9301 -8935.9301 -9095.9518 -9095.9518 309.57287 309.57287 92332.325 92332.325 -1336.5699 -1336.5699 289000 -8933.3154 -8933.3154 -9094.7903 -9094.7903 312.38422 312.38422 92335.611 92335.611 370.66229 370.66229 Loop time of 50.2126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.948 hours/ns, 19.915 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.783 | 49.783 | 49.783 | 0.0 | 99.15 Neigh | 0.017315 | 0.017315 | 0.017315 | 0.0 | 0.03 Comm | 0.088122 | 0.088122 | 0.088122 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 0.60 Other | | 0.0209 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566702 ave 566702 max 566702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566702 Ave neighs/atom = 141.675 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278197536254, Press = 3.74281303999637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 289000 -8933.3154 -8933.3154 -9094.7903 -9094.7903 312.38422 312.38422 92335.611 92335.611 370.66229 370.66229 290000 -8939.0747 -8939.0747 -9098.722 -9098.722 308.84838 308.84838 92455.646 92455.646 -2219.3299 -2219.3299 Loop time of 50.443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.977 | 49.977 | 49.977 | 0.0 | 99.08 Neigh | 0.033332 | 0.033332 | 0.033332 | 0.0 | 0.07 Comm | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28343 | 0.28343 | 0.28343 | 0.0 | 0.56 Other | | 0.04137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566918 ave 566918 max 566918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566918 Ave neighs/atom = 141.73 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270267820623, Press = 3.70514904454315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 290000 -8939.0747 -8939.0747 -9098.722 -9098.722 308.84838 308.84838 92455.646 92455.646 -2219.3299 -2219.3299 291000 -8934.4117 -8934.4117 -9095.249 -9095.249 311.15056 311.15056 92424.879 92424.879 -837.51329 -837.51329 Loop time of 51.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.211 hours/ns, 19.546 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.672 | 50.672 | 50.672 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18272 | 0.18272 | 0.18272 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 0.48 Other | | 0.06126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566038 ave 566038 max 566038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566038 Ave neighs/atom = 141.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.268796813991, Press = 3.67003440730519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 291000 -8934.4117 -8934.4117 -9095.249 -9095.249 311.15056 311.15056 92424.879 92424.879 -837.51329 -837.51329 292000 -8928.5191 -8928.5191 -9092.9983 -9092.9983 318.19616 318.19616 92290.51 92290.51 4088.6815 4088.6815 Loop time of 50.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.061 hours/ns, 19.755 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.175 | 50.175 | 50.175 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31477 | 0.31477 | 0.31477 | 0.0 | 0.62 Other | | 0.02114 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566016 ave 566016 max 566016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566016 Ave neighs/atom = 141.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.269924559734, Press = 3.55833594125476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 292000 -8928.5191 -8928.5191 -9092.9983 -9092.9983 318.19616 318.19616 92290.51 92290.51 4088.6815 4088.6815 293000 -8936.4625 -8936.4625 -9099.6746 -9099.6746 315.74493 315.74493 92408.633 92408.633 -1836.2795 -1836.2795 Loop time of 49.4366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.732 hours/ns, 20.228 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.847 | 48.847 | 48.847 | 0.0 | 98.81 Neigh | 0.036393 | 0.036393 | 0.036393 | 0.0 | 0.07 Comm | 0.067618 | 0.067618 | 0.067618 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42482 | 0.42482 | 0.42482 | 0.0 | 0.86 Other | | 0.06093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567100 ave 567100 max 567100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567100 Ave neighs/atom = 141.775 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274108756443, Press = 3.55011811976557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 293000 -8936.4625 -8936.4625 -9099.6746 -9099.6746 315.74493 315.74493 92408.633 92408.633 -1836.2795 -1836.2795 294000 -8932.2859 -8932.2859 -9094.0054 -9094.0054 312.85746 312.85746 92350.638 92350.638 1726.9733 1726.9733 Loop time of 48.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.527 hours/ns, 20.534 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.038 | 48.038 | 48.038 | 0.0 | 98.64 Neigh | 0.017746 | 0.017746 | 0.017746 | 0.0 | 0.04 Comm | 0.12794 | 0.12794 | 0.12794 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45345 | 0.45345 | 0.45345 | 0.0 | 0.93 Other | | 0.06097 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566858 ave 566858 max 566858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566858 Ave neighs/atom = 141.714 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279900872235, Press = 3.64702379039111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 294000 -8932.2859 -8932.2859 -9094.0054 -9094.0054 312.85746 312.85746 92350.638 92350.638 1726.9733 1726.9733 295000 -8937.2611 -8937.2611 -9095.9131 -9095.9131 306.92301 306.92301 92413.907 92413.907 -399.47105 -399.47105 Loop time of 46.3549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.876 hours/ns, 21.573 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.791 | 45.791 | 45.791 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088315 | 0.088315 | 0.088315 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4145 | 0.4145 | 0.4145 | 0.0 | 0.89 Other | | 0.06122 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566546 ave 566546 max 566546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566546 Ave neighs/atom = 141.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.283400245772, Press = 3.6995064257972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 295000 -8937.2611 -8937.2611 -9095.9131 -9095.9131 306.92301 306.92301 92413.907 92413.907 -399.47105 -399.47105 296000 -8933.2543 -8933.2543 -9096.9206 -9096.9206 316.62345 316.62345 92310.331 92310.331 123.35427 123.35427 Loop time of 46.3215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.867 hours/ns, 21.588 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.788 | 45.788 | 45.788 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067928 | 0.067928 | 0.067928 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42486 | 0.42486 | 0.42486 | 0.0 | 0.92 Other | | 0.041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566244 ave 566244 max 566244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566244 Ave neighs/atom = 141.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288538957598, Press = 3.6152299914332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 296000 -8933.2543 -8933.2543 -9096.9206 -9096.9206 316.62345 316.62345 92310.331 92310.331 123.35427 123.35427 297000 -8938.7603 -8938.7603 -9100.5177 -9100.5177 312.9306 312.9306 92424.498 92424.498 2304.9794 2304.9794 Loop time of 45.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.461 | 45.461 | 45.461 | 0.0 | 98.94 Neigh | 0.037158 | 0.037158 | 0.037158 | 0.0 | 0.08 Comm | 0.097786 | 0.097786 | 0.097786 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28319 | 0.28319 | 0.28319 | 0.0 | 0.62 Other | | 0.06849 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566622 ave 566622 max 566622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566622 Ave neighs/atom = 141.655 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287346121659, Press = 3.53432334407454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 297000 -8938.7603 -8938.7603 -9100.5177 -9100.5177 312.9306 312.9306 92424.498 92424.498 2304.9794 2304.9794 298000 -8935.1471 -8935.1471 -9096.6647 -9096.6647 312.46676 312.46676 92444.528 92444.528 -841.88051 -841.88051 Loop time of 46.1113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.687 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.633 | 45.633 | 45.633 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080239 | 0.080239 | 0.080239 | 0.0 | 0.17 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.37735 | 0.37735 | 0.37735 | 0.0 | 0.82 Other | | 0.02093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566060 ave 566060 max 566060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566060 Ave neighs/atom = 141.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.285271494054, Press = 3.56775895931639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 298000 -8935.1471 -8935.1471 -9096.6647 -9096.6647 312.46676 312.46676 92444.528 92444.528 -841.88051 -841.88051 299000 -8937.3342 -8937.3342 -9099.6842 -9099.6842 314.07709 314.07709 92357.764 92357.764 1743.6402 1743.6402 Loop time of 45.3931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.609 hours/ns, 22.030 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.863 | 44.863 | 44.863 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086207 | 0.086207 | 0.086207 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40354 | 0.40354 | 0.40354 | 0.0 | 0.89 Other | | 0.04071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566200 ave 566200 max 566200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566200 Ave neighs/atom = 141.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.285252337765, Press = 3.67200657382086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 299000 -8937.3342 -8937.3342 -9099.6842 -9099.6842 314.07709 314.07709 92357.764 92357.764 1743.6402 1743.6402 300000 -8935.0191 -8935.0191 -9095.5053 -9095.5053 310.47143 310.47143 92322.09 92322.09 3451.96 3451.96 Loop time of 45.704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.880 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.159 | 45.159 | 45.159 | 0.0 | 98.81 Neigh | 0.049406 | 0.049406 | 0.049406 | 0.0 | 0.11 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33334 | 0.33334 | 0.33334 | 0.0 | 0.73 Other | | 0.05414 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565956 ave 565956 max 565956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565956 Ave neighs/atom = 141.489 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288952155617, Press = 3.63792995186333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 300000 -8935.0191 -8935.0191 -9095.5053 -9095.5053 310.47143 310.47143 92322.09 92322.09 3451.96 3451.96 301000 -8934.1916 -8934.1916 -9093.6901 -9093.6901 308.56061 308.56061 92477.267 92477.267 -1750.0486 -1750.0486 Loop time of 47.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.146 hours/ns, 21.130 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.889 | 46.889 | 46.889 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088635 | 0.088635 | 0.088635 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3234 | 0.3234 | 0.3234 | 0.0 | 0.68 Other | | 0.02489 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567042 ave 567042 max 567042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567042 Ave neighs/atom = 141.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.290300299422, Press = 3.55492709082271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 301000 -8934.1916 -8934.1916 -9093.6901 -9093.6901 308.56061 308.56061 92477.267 92477.267 -1750.0486 -1750.0486 302000 -8933.7048 -8933.7048 -9095.4723 -9095.4723 312.95016 312.95016 92444.859 92444.859 -1346.0255 -1346.0255 Loop time of 44.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.231 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.47 | 44.47 | 44.47 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38331 | 0.38331 | 0.38331 | 0.0 | 0.85 Other | | 0.02082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565796 ave 565796 max 565796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565796 Ave neighs/atom = 141.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.297663207786, Press = 3.48258604730739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 302000 -8933.7048 -8933.7048 -9095.4723 -9095.4723 312.95016 312.95016 92444.859 92444.859 -1346.0255 -1346.0255 303000 -8939.0485 -8939.0485 -9099.6606 -9099.6606 310.71489 310.71489 92339.002 92339.002 347.31779 347.31779 Loop time of 43.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.782 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.368 | 43.368 | 43.368 | 0.0 | 98.80 Neigh | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.09 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.345 | 0.345 | 0.345 | 0.0 | 0.79 Other | | 0.02074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566258 ave 566258 max 566258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566258 Ave neighs/atom = 141.565 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.295035364452, Press = 3.47767019144155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 303000 -8939.0485 -8939.0485 -9099.6606 -9099.6606 310.71489 310.71489 92339.002 92339.002 347.31779 347.31779 304000 -8934.1709 -8934.1709 -9096.6577 -9096.6577 314.34172 314.34172 92383.504 92383.504 213.10965 213.10965 Loop time of 41.2948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.471 hours/ns, 24.216 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.742 | 40.742 | 40.742 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.31 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.36389 | 0.36389 | 0.36389 | 0.0 | 0.88 Other | | 0.06111 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7173 ave 7173 max 7173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566674 ave 566674 max 566674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566674 Ave neighs/atom = 141.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292338147387, Press = 3.50311636172668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 304000 -8934.1709 -8934.1709 -9096.6577 -9096.6577 314.34172 314.34172 92383.504 92383.504 213.10965 213.10965 305000 -8942.4297 -8942.4297 -9100.5408 -9100.5408 305.8766 305.8766 92308.106 92308.106 3988.9124 3988.9124 Loop time of 38.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.798 hours/ns, 25.725 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.53 | 38.53 | 38.53 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078011 | 0.078011 | 0.078011 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22596 | 0.22596 | 0.22596 | 0.0 | 0.58 Other | | 0.0393 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566354 ave 566354 max 566354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566354 Ave neighs/atom = 141.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.292700285585, Press = 3.49987394408906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 305000 -8942.4297 -8942.4297 -9100.5408 -9100.5408 305.8766 305.8766 92308.106 92308.106 3988.9124 3988.9124 306000 -8942.3923 -8942.3923 -9100.4571 -9100.4571 305.787 305.787 92257.275 92257.275 1589.2696 1589.2696 Loop time of 41.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.598 hours/ns, 23.950 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.292 | 41.292 | 41.292 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097451 | 0.097451 | 0.097451 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32336 | 0.32336 | 0.32336 | 0.0 | 0.77 Other | | 0.04059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566998 ave 566998 max 566998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566998 Ave neighs/atom = 141.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.290997518088, Press = 3.59671687171573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 306000 -8942.3923 -8942.3923 -9100.4571 -9100.4571 305.787 305.787 92257.275 92257.275 1589.2696 1589.2696 307000 -8941.2556 -8941.2556 -9100.6293 -9100.6293 308.31926 308.31926 92476.267 92476.267 445.30811 445.30811 Loop time of 39.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.015 hours/ns, 25.219 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068296 | 0.068296 | 0.068296 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28521 | 0.28521 | 0.28521 | 0.0 | 0.72 Other | | 0.04112 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 567384 ave 567384 max 567384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 567384 Ave neighs/atom = 141.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288500498109, Press = 3.51132765643545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 307000 -8941.2556 -8941.2556 -9100.6293 -9100.6293 308.31926 308.31926 92476.267 92476.267 445.30811 445.30811 308000 -8937.3143 -8937.3143 -9099.1082 -9099.1082 313.00123 313.00123 92433.196 92433.196 -2580.3921 -2580.3921 Loop time of 42.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.514 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.019 | 42.019 | 42.019 | 0.0 | 98.81 Neigh | 0.037665 | 0.037665 | 0.037665 | 0.0 | 0.09 Comm | 0.087793 | 0.087793 | 0.087793 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36203 | 0.36203 | 0.36203 | 0.0 | 0.85 Other | | 0.02062 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566320 ave 566320 max 566320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566320 Ave neighs/atom = 141.58 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281602660754, Press = 3.53318029686994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 308000 -8937.3143 -8937.3143 -9099.1082 -9099.1082 313.00123 313.00123 92433.196 92433.196 -2580.3921 -2580.3921 309000 -8942.9279 -8942.9279 -9101.2407 -9101.2407 306.26672 306.26672 92455.376 92455.376 -190.70271 -190.70271 Loop time of 41.3443 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.187 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.884 | 40.884 | 40.884 | 0.0 | 98.89 Neigh | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.09 Comm | 0.077742 | 0.077742 | 0.077742 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32251 | 0.32251 | 0.32251 | 0.0 | 0.78 Other | | 0.02053 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7230 ave 7230 max 7230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565390 ave 565390 max 565390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565390 Ave neighs/atom = 141.347 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277274815849, Press = 3.47909810581101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 309000 -8942.9279 -8942.9279 -9101.2407 -9101.2407 306.26672 306.26672 92455.376 92455.376 -190.70271 -190.70271 310000 -8933.1095 -8933.1095 -9100.4977 -9100.4977 323.82373 323.82373 92547.225 92547.225 -2253.2428 -2253.2428 Loop time of 39.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.899 | 38.899 | 38.899 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.69 Other | | 0.02087 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565932 ave 565932 max 565932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565932 Ave neighs/atom = 141.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279976490469, Press = 3.41472647949692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 310000 -8933.1095 -8933.1095 -9100.4977 -9100.4977 323.82373 323.82373 92547.225 92547.225 -2253.2428 -2253.2428 311000 -8941.5622 -8941.5622 -9103.4534 -9103.4534 313.18941 313.18941 92373.118 92373.118 2323.3711 2323.3711 Loop time of 37.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.947 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.719 | 36.719 | 36.719 | 0.0 | 98.95 Neigh | 0.039149 | 0.039149 | 0.039149 | 0.0 | 0.11 Comm | 0.067946 | 0.067946 | 0.067946 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 0.65 Other | | 0.04093 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566522 ave 566522 max 566522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566522 Ave neighs/atom = 141.631 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.282116158289, Press = 3.41126049048523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 311000 -8941.5622 -8941.5622 -9103.4534 -9103.4534 313.18941 313.18941 92373.118 92373.118 2323.3711 2323.3711 312000 -8938.0605 -8938.0605 -9104.5103 -9104.5103 322.00854 322.00854 92485.2 92485.2 -621.2477 -621.2477 Loop time of 40.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.146 ns/day, 11.183 hours/ns, 24.839 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.884 | 39.884 | 39.884 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067676 | 0.067676 | 0.067676 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.70 Other | | 0.02517 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566466 ave 566466 max 566466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566466 Ave neighs/atom = 141.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27484726023, Press = 3.42521666411113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 312000 -8938.0605 -8938.0605 -9104.5103 -9104.5103 322.00854 322.00854 92485.2 92485.2 -621.2477 -621.2477 313000 -8943.1398 -8943.1398 -9103.4741 -9103.4741 310.17763 310.17763 92479.536 92479.536 -1361.7099 -1361.7099 Loop time of 37.3087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.364 hours/ns, 26.803 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.901 | 36.901 | 36.901 | 0.0 | 98.91 Neigh | 0.037078 | 0.037078 | 0.037078 | 0.0 | 0.10 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20251 | 0.20251 | 0.20251 | 0.0 | 0.54 Other | | 0.06062 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566004 ave 566004 max 566004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566004 Ave neighs/atom = 141.501 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27032587266, Press = 3.48236778690911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 313000 -8943.1398 -8943.1398 -9103.4741 -9103.4741 310.17763 310.17763 92479.536 92479.536 -1361.7099 -1361.7099 314000 -8940.7309 -8940.7309 -9104.8771 -9104.8771 317.55202 317.55202 92452.983 92452.983 -2645.0779 -2645.0779 Loop time of 37.4273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.308 ns/day, 10.396 hours/ns, 26.718 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.998 | 36.998 | 36.998 | 0.0 | 98.85 Neigh | 0.037276 | 0.037276 | 0.037276 | 0.0 | 0.10 Comm | 0.068167 | 0.068167 | 0.068167 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.76 Other | | 0.04062 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566308 ave 566308 max 566308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566308 Ave neighs/atom = 141.577 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267625428659, Press = 3.2986795287847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 314000 -8940.7309 -8940.7309 -9104.8771 -9104.8771 317.55202 317.55202 92452.983 92452.983 -2645.0779 -2645.0779 315000 -8936.6039 -8936.6039 -9099.4416 -9099.4416 315.02046 315.02046 92493.823 92493.823 937.23845 937.23845 Loop time of 40.9661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.379 hours/ns, 24.410 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.571 | 40.571 | 40.571 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087892 | 0.087892 | 0.087892 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28623 | 0.28623 | 0.28623 | 0.0 | 0.70 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566146 ave 566146 max 566146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566146 Ave neighs/atom = 141.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270475007519, Press = 3.32774454726173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 315000 -8936.6039 -8936.6039 -9099.4416 -9099.4416 315.02046 315.02046 92493.823 92493.823 937.23845 937.23845 316000 -8943.5817 -8943.5817 -9101.1787 -9101.1787 304.8819 304.8819 92421.774 92421.774 1498.5225 1498.5225 Loop time of 37.8928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.390 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.527 | 37.527 | 37.527 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067975 | 0.067975 | 0.067975 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25685 | 0.25685 | 0.25685 | 0.0 | 0.68 Other | | 0.04089 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566032 ave 566032 max 566032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566032 Ave neighs/atom = 141.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275131263003, Press = 3.31671728264406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 316000 -8943.5817 -8943.5817 -9101.1787 -9101.1787 304.8819 304.8819 92421.774 92421.774 1498.5225 1498.5225 317000 -8938.1285 -8938.1285 -9101.6496 -9101.6496 316.3427 316.3427 92449.19 92449.19 1061.5346 1061.5346 Loop time of 37.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.352 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.504 | 37.504 | 37.504 | 0.0 | 98.83 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.10 Comm | 0.067882 | 0.067882 | 0.067882 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27699 | 0.27699 | 0.27699 | 0.0 | 0.73 Other | | 0.06091 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565368 ave 565368 max 565368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565368 Ave neighs/atom = 141.342 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27885742007, Press = 3.30823448236699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 317000 -8938.1285 -8938.1285 -9101.6496 -9101.6496 316.3427 316.3427 92449.19 92449.19 1061.5346 1061.5346 318000 -8937.4936 -8937.4936 -9100.1474 -9100.1474 314.66489 314.66489 92417.827 92417.827 3050.3611 3050.3611 Loop time of 35.7827 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.940 hours/ns, 27.946 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.491 | 35.491 | 35.491 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068253 | 0.068253 | 0.068253 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20308 | 0.20308 | 0.20308 | 0.0 | 0.57 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565930 ave 565930 max 565930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565930 Ave neighs/atom = 141.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279658225562, Press = 3.32814580923289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 318000 -8937.4936 -8937.4936 -9100.1474 -9100.1474 314.66489 314.66489 92417.827 92417.827 3050.3611 3050.3611 319000 -8946.9968 -8946.9968 -9106.5076 -9106.5076 308.58451 308.58451 92403.652 92403.652 -890.02972 -890.02972 Loop time of 33.0023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.167 hours/ns, 30.301 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.595 | 32.595 | 32.595 | 0.0 | 98.77 Neigh | 0.038462 | 0.038462 | 0.038462 | 0.0 | 0.12 Comm | 0.088232 | 0.088232 | 0.088232 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2592 | 0.2592 | 0.2592 | 0.0 | 0.79 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565622 ave 565622 max 565622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565622 Ave neighs/atom = 141.405 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279111448026, Press = 3.38525408220653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 319000 -8946.9968 -8946.9968 -9106.5076 -9106.5076 308.58451 308.58451 92403.652 92403.652 -890.02972 -890.02972 320000 -8941.9789 -8941.9789 -9105.6471 -9105.6471 316.62739 316.62739 92460.847 92460.847 -55.52674 -55.52674 Loop time of 31.2209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.672 hours/ns, 32.030 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.792 | 30.792 | 30.792 | 0.0 | 98.63 Neigh | 0.036152 | 0.036152 | 0.036152 | 0.0 | 0.12 Comm | 0.068617 | 0.068617 | 0.068617 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.97 Other | | 0.02098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566064 ave 566064 max 566064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566064 Ave neighs/atom = 141.516 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273361923932, Press = 3.34532337232521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 320000 -8941.9789 -8941.9789 -9105.6471 -9105.6471 316.62739 316.62739 92460.847 92460.847 -55.52674 -55.52674 321000 -8944.6884 -8944.6884 -9104.9109 -9104.9109 309.9613 309.9613 92459.763 92459.763 1065.8081 1065.8081 Loop time of 32.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.790 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.106 | 32.106 | 32.106 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088004 | 0.088004 | 0.088004 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26286 | 0.26286 | 0.26286 | 0.0 | 0.81 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566040 ave 566040 max 566040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566040 Ave neighs/atom = 141.51 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272995858604, Press = 3.46543100032358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 321000 -8944.6884 -8944.6884 -9104.9109 -9104.9109 309.9613 309.9613 92459.763 92459.763 1065.8081 1065.8081 322000 -8944.4501 -8944.4501 -9104.0216 -9104.0216 308.7018 308.7018 92478.548 92478.548 -3706.6582 -3706.6582 Loop time of 32.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.332 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.637 | 32.637 | 32.637 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067928 | 0.067928 | 0.067928 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2429 | 0.2429 | 0.2429 | 0.0 | 0.74 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566228 ave 566228 max 566228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566228 Ave neighs/atom = 141.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266701648943, Press = 3.27017567151054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 322000 -8944.4501 -8944.4501 -9104.0216 -9104.0216 308.7018 308.7018 92478.548 92478.548 -3706.6582 -3706.6582 323000 -8947.8699 -8947.8699 -9109.127 -9109.127 311.96294 311.96294 92392.598 92392.598 519.20647 519.20647 Loop time of 32.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.063 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.812 | 31.812 | 31.812 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067589 | 0.067589 | 0.067589 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29213 | 0.29213 | 0.29213 | 0.0 | 0.91 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565986 ave 565986 max 565986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565986 Ave neighs/atom = 141.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.265216340577, Press = 3.25275492827711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 323000 -8947.8699 -8947.8699 -9109.127 -9109.127 311.96294 311.96294 92392.598 92392.598 519.20647 519.20647 324000 -8943.4585 -8943.4585 -9104.7377 -9104.7377 312.0056 312.0056 92446.146 92446.146 -359.97177 -359.97177 Loop time of 34.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.514 hours/ns, 29.197 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.838 | 33.838 | 33.838 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28359 | 0.28359 | 0.28359 | 0.0 | 0.83 Other | | 0.02087 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566364 ave 566364 max 566364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566364 Ave neighs/atom = 141.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259111552524, Press = 3.36445887458609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 324000 -8943.4585 -8943.4585 -9104.7377 -9104.7377 312.0056 312.0056 92446.146 92446.146 -359.97177 -359.97177 325000 -8946.2078 -8946.2078 -9107.8639 -9107.8639 312.73466 312.73466 92489.661 92489.661 2161.0957 2161.0957 Loop time of 33.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.349 hours/ns, 29.713 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.291 | 33.291 | 33.291 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067703 | 0.067703 | 0.067703 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27538 | 0.27538 | 0.27538 | 0.0 | 0.82 Other | | 0.02075 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566002 ave 566002 max 566002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566002 Ave neighs/atom = 141.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259799505576, Press = 3.27472279498853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 325000 -8946.2078 -8946.2078 -9107.8639 -9107.8639 312.73466 312.73466 92489.661 92489.661 2161.0957 2161.0957 326000 -8944.9598 -8944.9598 -9104.3549 -9104.3549 308.36065 308.36065 92552.701 92552.701 -1200.3785 -1200.3785 Loop time of 34.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.124 | 34.124 | 34.124 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088053 | 0.088053 | 0.088053 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 0.59 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565896 ave 565896 max 565896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565896 Ave neighs/atom = 141.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259626532447, Press = 3.30140459872762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 326000 -8944.9598 -8944.9598 -9104.3549 -9104.3549 308.36065 308.36065 92552.701 92552.701 -1200.3785 -1200.3785 327000 -8940.2143 -8940.2143 -9101.2387 -9101.2387 311.51279 311.51279 92423.152 92423.152 422.51081 422.51081 Loop time of 33.7047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.362 hours/ns, 29.669 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.232 | 33.232 | 33.232 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28403 | 0.28403 | 0.28403 | 0.0 | 0.84 Other | | 0.08101 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565298 ave 565298 max 565298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565298 Ave neighs/atom = 141.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264804280225, Press = 3.17457424526738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 327000 -8940.2143 -8940.2143 -9101.2387 -9101.2387 311.51279 311.51279 92423.152 92423.152 422.51081 422.51081 328000 -8943.6565 -8943.6565 -9104.3929 -9104.3929 310.95553 310.95553 92450.995 92450.995 -1198.2477 -1198.2477 Loop time of 32.6409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.067 hours/ns, 30.636 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.29 | 32.29 | 32.29 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067735 | 0.067735 | 0.067735 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2621 | 0.2621 | 0.2621 | 0.0 | 0.80 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566136 ave 566136 max 566136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566136 Ave neighs/atom = 141.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263041234883, Press = 3.22318457394331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 328000 -8943.6565 -8943.6565 -9104.3929 -9104.3929 310.95553 310.95553 92450.995 92450.995 -1198.2477 -1198.2477 329000 -8941.9501 -8941.9501 -9103.9499 -9103.9499 313.39963 313.39963 92485.171 92485.171 1830.654 1830.654 Loop time of 32.418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.005 hours/ns, 30.847 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.027 | 32.027 | 32.027 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32275 | 0.32275 | 0.32275 | 0.0 | 1.00 Other | | 0.0207 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566060 ave 566060 max 566060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566060 Ave neighs/atom = 141.515 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267063249456, Press = 3.33520535540993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 329000 -8941.9501 -8941.9501 -9103.9499 -9103.9499 313.39963 313.39963 92485.171 92485.171 1830.654 1830.654 330000 -8942.3887 -8942.3887 -9106.8372 -9106.8372 318.13668 318.13668 92499.544 92499.544 -938.33516 -938.33516 Loop time of 32.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.939 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.029 | 32.029 | 32.029 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068177 | 0.068177 | 0.068177 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.63 Other | | 0.02072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565764 ave 565764 max 565764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565764 Ave neighs/atom = 141.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264623629768, Press = 3.29565346030234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 330000 -8942.3887 -8942.3887 -9106.8372 -9106.8372 318.13668 318.13668 92499.544 92499.544 -938.33516 -938.33516 331000 -8944.4542 -8944.4542 -9106.5106 -9106.5106 313.50899 313.50899 92401.32 92401.32 1012.9395 1012.9395 Loop time of 31.9192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.866 hours/ns, 31.329 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.586 | 31.586 | 31.586 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2045 | 0.2045 | 0.2045 | 0.0 | 0.64 Other | | 0.02104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565756 ave 565756 max 565756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565756 Ave neighs/atom = 141.439 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270941987586, Press = 3.21341268882369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 331000 -8944.4542 -8944.4542 -9106.5106 -9106.5106 313.50899 313.50899 92401.32 92401.32 1012.9395 1012.9395 332000 -8939.2621 -8939.2621 -9101.831 -9101.831 314.50054 314.50054 92461.543 92461.543 401.08661 401.08661 Loop time of 31.4656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.740 hours/ns, 31.781 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.935 | 30.935 | 30.935 | 0.0 | 98.31 Neigh | 0.017373 | 0.017373 | 0.017373 | 0.0 | 0.06 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36392 | 0.36392 | 0.36392 | 0.0 | 1.16 Other | | 0.04084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565928 ave 565928 max 565928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565928 Ave neighs/atom = 141.482 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27220484769, Press = 3.1826347438666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 332000 -8939.2621 -8939.2621 -9101.831 -9101.831 314.50054 314.50054 92461.543 92461.543 401.08661 401.08661 333000 -8946.312 -8946.312 -9106.0257 -9106.0257 308.97692 308.97692 92366.194 92366.194 1754.479 1754.479 Loop time of 30.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.479 hours/ns, 32.760 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.195 | 30.195 | 30.195 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047784 | 0.047784 | 0.047784 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26208 | 0.26208 | 0.26208 | 0.0 | 0.86 Other | | 0.02073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566254 ave 566254 max 566254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566254 Ave neighs/atom = 141.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.276652402089, Press = 3.22879562058195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 333000 -8946.312 -8946.312 -9106.0257 -9106.0257 308.97692 308.97692 92366.194 92366.194 1754.479 1754.479 334000 -8945.0491 -8945.0491 -9107.3871 -9107.3871 314.05375 314.05375 92491.066 92491.066 703.11093 703.11093 Loop time of 33.8374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.399 hours/ns, 29.553 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.489 | 33.489 | 33.489 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067866 | 0.067866 | 0.067866 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2396 | 0.2396 | 0.2396 | 0.0 | 0.71 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566830 ave 566830 max 566830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566830 Ave neighs/atom = 141.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.274427099945, Press = 3.17293213626252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 334000 -8945.0491 -8945.0491 -9107.3871 -9107.3871 314.05375 314.05375 92491.066 92491.066 703.11093 703.11093 335000 -8946.6309 -8946.6309 -9106.3959 -9106.3959 309.07608 309.07608 92433.406 92433.406 3624.8845 3624.8845 Loop time of 33.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.324 hours/ns, 29.793 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.275 | 33.275 | 33.275 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047777 | 0.047777 | 0.047777 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22191 | 0.22191 | 0.22191 | 0.0 | 0.66 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565994 ave 565994 max 565994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565994 Ave neighs/atom = 141.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.274584583691, Press = 3.21737782504522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 335000 -8946.6309 -8946.6309 -9106.3959 -9106.3959 309.07608 309.07608 92433.406 92433.406 3624.8845 3624.8845 336000 -8946.4704 -8946.4704 -9107.8945 -9107.8945 312.28588 312.28588 92503.784 92503.784 32.57524 32.57524 Loop time of 33.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.169 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.756 | 32.756 | 32.756 | 0.0 | 98.82 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 0.11 Comm | 0.088315 | 0.088315 | 0.088315 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2448 | 0.2448 | 0.2448 | 0.0 | 0.74 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565684 ave 565684 max 565684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565684 Ave neighs/atom = 141.421 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267005807485, Press = 3.19244374525193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 336000 -8946.4704 -8946.4704 -9107.8945 -9107.8945 312.28588 312.28588 92503.784 92503.784 32.57524 32.57524 337000 -8945.0124 -8945.0124 -9104.8898 -9104.8898 309.29356 309.29356 92511.769 92511.769 1643.2062 1643.2062 Loop time of 29.654 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.237 hours/ns, 33.722 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.263 | 29.263 | 29.263 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087969 | 0.087969 | 0.087969 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28241 | 0.28241 | 0.28241 | 0.0 | 0.95 Other | | 0.02072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566010 ave 566010 max 566010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566010 Ave neighs/atom = 141.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266002968115, Press = 3.21826281131973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 337000 -8945.0124 -8945.0124 -9104.8898 -9104.8898 309.29356 309.29356 92511.769 92511.769 1643.2062 1643.2062 338000 -8945.4739 -8945.4739 -9107.8754 -9107.8754 314.17671 314.17671 92492.128 92492.128 -1318.1029 -1318.1029 Loop time of 33.5794 on 1 procs for 1000 steps with 4000 atoms Performance: 2.573 ns/day, 9.328 hours/ns, 29.780 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.248 | 33.248 | 33.248 | 0.0 | 99.01 Neigh | 0.038851 | 0.038851 | 0.038851 | 0.0 | 0.12 Comm | 0.048172 | 0.048172 | 0.048172 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20357 | 0.20357 | 0.20357 | 0.0 | 0.61 Other | | 0.04069 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565664 ave 565664 max 565664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565664 Ave neighs/atom = 141.416 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261855931312, Press = 3.11143641467045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 338000 -8945.4739 -8945.4739 -9107.8754 -9107.8754 314.17671 314.17671 92492.128 92492.128 -1318.1029 -1318.1029 339000 -8948.9515 -8948.9515 -9108.5496 -9108.5496 308.7534 308.7534 92526.411 92526.411 -481.60988 -481.60988 Loop time of 32.4997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.028 hours/ns, 30.769 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.105 | 32.105 | 32.105 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12827 | 0.12827 | 0.12827 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22552 | 0.22552 | 0.22552 | 0.0 | 0.69 Other | | 0.041 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565982 ave 565982 max 565982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565982 Ave neighs/atom = 141.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261181641816, Press = 3.11707317078302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 339000 -8948.9515 -8948.9515 -9108.5496 -9108.5496 308.7534 308.7534 92526.411 92526.411 -481.60988 -481.60988 340000 -8947.8251 -8947.8251 -9111.1109 -9111.1109 315.88748 315.88748 92540.635 92540.635 714.82219 714.82219 Loop time of 30.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.484 hours/ns, 32.740 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.19 | 30.19 | 30.19 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068461 | 0.068461 | 0.068461 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26419 | 0.26419 | 0.26419 | 0.0 | 0.86 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565908 ave 565908 max 565908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565908 Ave neighs/atom = 141.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26241330385, Press = 3.09622283786327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 340000 -8947.8251 -8947.8251 -9111.1109 -9111.1109 315.88748 315.88748 92540.635 92540.635 714.82219 714.82219 341000 -8951.1554 -8951.1554 -9112.4328 -9112.4328 312.00207 312.00207 92555.03 92555.03 -863.7252 -863.7252 Loop time of 31.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.845 hours/ns, 31.406 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.409 | 31.409 | 31.409 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28259 | 0.28259 | 0.28259 | 0.0 | 0.89 Other | | 0.04098 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565486 ave 565486 max 565486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565486 Ave neighs/atom = 141.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264476351534, Press = 3.09425600021119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 341000 -8951.1554 -8951.1554 -9112.4328 -9112.4328 312.00207 312.00207 92555.03 92555.03 -863.7252 -863.7252 342000 -8948.207 -8948.207 -9109.3528 -9109.3528 311.74747 311.74747 92503.027 92503.027 -1706.022 -1706.022 Loop time of 32.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.043 hours/ns, 30.717 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.273 | 32.273 | 32.273 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068534 | 0.068534 | 0.068534 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19322 | 0.19322 | 0.19322 | 0.0 | 0.59 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565398 ave 565398 max 565398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565398 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262991501582, Press = 3.12694830274556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 342000 -8948.207 -8948.207 -9109.3528 -9109.3528 311.74747 311.74747 92503.027 92503.027 -1706.022 -1706.022 343000 -8947.2272 -8947.2272 -9107.8873 -9107.8873 310.80784 310.80784 92514.575 92514.575 268.15855 268.15855 Loop time of 32.2251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.943 | 31.943 | 31.943 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078554 | 0.078554 | 0.078554 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18282 | 0.18282 | 0.18282 | 0.0 | 0.57 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565790 ave 565790 max 565790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565790 Ave neighs/atom = 141.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.255925937988, Press = 3.15135865632347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 343000 -8947.2272 -8947.2272 -9107.8873 -9107.8873 310.80784 310.80784 92514.575 92514.575 268.15855 268.15855 344000 -8944.0636 -8944.0636 -9106.6785 -9106.6785 314.58962 314.58962 92548.679 92548.679 -1473.4029 -1473.4029 Loop time of 32.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.031 hours/ns, 30.757 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.18 | 32.18 | 32.18 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068384 | 0.068384 | 0.068384 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24351 | 0.24351 | 0.24351 | 0.0 | 0.75 Other | | 0.02065 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565828 ave 565828 max 565828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565828 Ave neighs/atom = 141.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260495179073, Press = 3.15499854387143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 344000 -8944.0636 -8944.0636 -9106.6785 -9106.6785 314.58962 314.58962 92548.679 92548.679 -1473.4029 -1473.4029 345000 -8945.2062 -8945.2062 -9108.6793 -9108.6793 316.24968 316.24968 92575.748 92575.748 -1161.5161 -1161.5161 Loop time of 29.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.646 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.446 | 29.446 | 29.446 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20231 | 0.20231 | 0.20231 | 0.0 | 0.68 Other | | 0.02096 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565654 ave 565654 max 565654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565654 Ave neighs/atom = 141.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261590470792, Press = 2.98972747352307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 345000 -8945.2062 -8945.2062 -9108.6793 -9108.6793 316.24968 316.24968 92575.748 92575.748 -1161.5161 -1161.5161 346000 -8949.3918 -8949.3918 -9112.4765 -9112.4765 315.49845 315.49845 92485.039 92485.039 2699.4927 2699.4927 Loop time of 28.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.836 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.413 | 28.413 | 28.413 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048501 | 0.048501 | 0.048501 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22273 | 0.22273 | 0.22273 | 0.0 | 0.78 Other | | 0.02118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565428 ave 565428 max 565428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565428 Ave neighs/atom = 141.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263287223054, Press = 3.14867675405665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 346000 -8949.3918 -8949.3918 -9112.4765 -9112.4765 315.49845 315.49845 92485.039 92485.039 2699.4927 2699.4927 347000 -8943.1281 -8943.1281 -9107.7805 -9107.7805 318.53124 318.53124 92550.43 92550.43 1332.2753 1332.2753 Loop time of 28.6282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.952 hours/ns, 34.931 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.336 | 28.336 | 28.336 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048651 | 0.048651 | 0.048651 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22282 | 0.22282 | 0.22282 | 0.0 | 0.78 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565728 ave 565728 max 565728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565728 Ave neighs/atom = 141.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262473102227, Press = 3.06620494575234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 347000 -8943.1281 -8943.1281 -9107.7805 -9107.7805 318.53124 318.53124 92550.43 92550.43 1332.2753 1332.2753 348000 -8949.5783 -8949.5783 -9110.3222 -9110.3222 310.96984 310.96984 92545.723 92545.723 -103.80142 -103.80142 Loop time of 27.0594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.956 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.808 | 26.808 | 26.808 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.67 Other | | 0.02082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565350 ave 565350 max 565350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565350 Ave neighs/atom = 141.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.265389402785, Press = 2.95876941206954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 348000 -8949.5783 -8949.5783 -9110.3222 -9110.3222 310.96984 310.96984 92545.723 92545.723 -103.80142 -103.80142 349000 -8947.355 -8947.355 -9108.4467 -9108.4467 311.64285 311.64285 92493.622 92493.622 4074.7755 4074.7755 Loop time of 29.8279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.526 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.54 | 29.54 | 29.54 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064551 | 0.064551 | 0.064551 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18269 | 0.18269 | 0.18269 | 0.0 | 0.61 Other | | 0.04093 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565692 ave 565692 max 565692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565692 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270207868611, Press = 3.07725020818861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 349000 -8947.355 -8947.355 -9108.4467 -9108.4467 311.64285 311.64285 92493.622 92493.622 4074.7755 4074.7755 350000 -8946.7432 -8946.7432 -9108.2127 -9108.2127 312.37373 312.37373 92498.107 92498.107 1829.5386 1829.5386 Loop time of 31.9962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.888 hours/ns, 31.254 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.602 | 31.602 | 31.602 | 0.0 | 98.77 Neigh | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.12 Comm | 0.04883 | 0.04883 | 0.04883 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 0.83 Other | | 0.04135 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564684 ave 564684 max 564684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564684 Ave neighs/atom = 141.171 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.268556366295, Press = 3.00389322637437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 350000 -8946.7432 -8946.7432 -9108.2127 -9108.2127 312.37373 312.37373 92498.107 92498.107 1829.5386 1829.5386 351000 -8951.0989 -8951.0989 -9111.7354 -9111.7354 310.76225 310.76225 92526.169 92526.169 -2777.0096 -2777.0096 Loop time of 33.0328 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.176 hours/ns, 30.273 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.701 | 32.701 | 32.701 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068182 | 0.068182 | 0.068182 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 0.68 Other | | 0.04093 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565974 ave 565974 max 565974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565974 Ave neighs/atom = 141.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26267356552, Press = 2.95183125061652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 351000 -8951.0989 -8951.0989 -9111.7354 -9111.7354 310.76225 310.76225 92526.169 92526.169 -2777.0096 -2777.0096 352000 -8944.5414 -8944.5414 -9110.2562 -9110.2562 320.58655 320.58655 92531.158 92531.158 -1782.21 -1782.21 Loop time of 32.9495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.350 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.486 | 32.486 | 32.486 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2837 | 0.2837 | 0.2837 | 0.0 | 0.86 Other | | 0.06105 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565680 ave 565680 max 565680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565680 Ave neighs/atom = 141.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266390165684, Press = 2.94485097879956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 352000 -8944.5414 -8944.5414 -9110.2562 -9110.2562 320.58655 320.58655 92531.158 92531.158 -1782.21 -1782.21 353000 -8950.7661 -8950.7661 -9109.8575 -9109.8575 307.77307 307.77307 92585.088 92585.088 -1708.1662 -1708.1662 Loop time of 33.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.139 | 33.139 | 33.139 | 0.0 | 98.78 Neigh | 0.037343 | 0.037343 | 0.037343 | 0.0 | 0.11 Comm | 0.048455 | 0.048455 | 0.048455 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26337 | 0.26337 | 0.26337 | 0.0 | 0.79 Other | | 0.06112 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565282 ave 565282 max 565282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565282 Ave neighs/atom = 141.321 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.268419983583, Press = 3.12725971572575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 353000 -8950.7661 -8950.7661 -9109.8575 -9109.8575 307.77307 307.77307 92585.088 92585.088 -1708.1662 -1708.1662 354000 -8947.0986 -8947.0986 -9106.7634 -9106.7634 308.88249 308.88249 92601.567 92601.567 -2470.7281 -2470.7281 Loop time of 33.3293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.258 hours/ns, 30.004 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.997 | 32.997 | 32.997 | 0.0 | 99.00 Neigh | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.06 Comm | 0.068785 | 0.068785 | 0.068785 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.67 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566166 ave 566166 max 566166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566166 Ave neighs/atom = 141.542 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.268141097699, Press = 3.00481843416871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 354000 -8947.0986 -8947.0986 -9106.7634 -9106.7634 308.88249 308.88249 92601.567 92601.567 -2470.7281 -2470.7281 355000 -8948.8539 -8948.8539 -9110.3657 -9110.3657 312.45565 312.45565 92518.085 92518.085 -1151.0943 -1151.0943 Loop time of 33.072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.237 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.758 | 32.758 | 32.758 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048551 | 0.048551 | 0.048551 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22286 | 0.22286 | 0.22286 | 0.0 | 0.67 Other | | 0.04223 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565504 ave 565504 max 565504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565504 Ave neighs/atom = 141.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272001785838, Press = 3.01727949904589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 355000 -8948.8539 -8948.8539 -9110.3657 -9110.3657 312.45565 312.45565 92518.085 92518.085 -1151.0943 -1151.0943 356000 -8946.9448 -8946.9448 -9110.1541 -9110.1541 315.73947 315.73947 92463.166 92463.166 -1199.1259 -1199.1259 Loop time of 33.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.625 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.328 | 33.328 | 33.328 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067944 | 0.067944 | 0.067944 | 0.0 | 0.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.33725 | 0.33725 | 0.33725 | 0.0 | 1.00 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565912 ave 565912 max 565912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565912 Ave neighs/atom = 141.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.271051397175, Press = 3.01924663012843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 356000 -8946.9448 -8946.9448 -9110.1541 -9110.1541 315.73947 315.73947 92463.166 92463.166 -1199.1259 -1199.1259 357000 -8955.3712 -8955.3712 -9111.9393 -9111.9393 302.89145 302.89145 92578.406 92578.406 -3116.7381 -3116.7381 Loop time of 29.9711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.365 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.679 | 29.679 | 29.679 | 0.0 | 99.02 Neigh | 0.036442 | 0.036442 | 0.036442 | 0.0 | 0.12 Comm | 0.04851 | 0.04851 | 0.04851 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.62 Other | | 0.0217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565490 ave 565490 max 565490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565490 Ave neighs/atom = 141.373 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266208955731, Press = 2.99874044584716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 357000 -8955.3712 -8955.3712 -9111.9393 -9111.9393 302.89145 302.89145 92578.406 92578.406 -3116.7381 -3116.7381 358000 -8949.3963 -8949.3963 -9110.8175 -9110.8175 312.28021 312.28021 92529.537 92529.537 577.2313 577.2313 Loop time of 34.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.472 hours/ns, 29.325 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.787 | 33.787 | 33.787 | 0.0 | 99.08 Neigh | 0.015697 | 0.015697 | 0.015697 | 0.0 | 0.05 Comm | 0.047644 | 0.047644 | 0.047644 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22878 | 0.22878 | 0.22878 | 0.0 | 0.67 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565536 ave 565536 max 565536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565536 Ave neighs/atom = 141.384 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267199878392, Press = 2.93359820663594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 358000 -8949.3963 -8949.3963 -9110.8175 -9110.8175 312.28021 312.28021 92529.537 92529.537 577.2313 577.2313 359000 -8951.107 -8951.107 -9113.033 -9113.033 313.25678 313.25678 92587.208 92587.208 -804.35563 -804.35563 Loop time of 35.1498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.450 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.708 | 34.708 | 34.708 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067989 | 0.067989 | 0.067989 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31296 | 0.31296 | 0.31296 | 0.0 | 0.89 Other | | 0.06091 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565800 ave 565800 max 565800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565800 Ave neighs/atom = 141.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266792359914, Press = 2.95630045640852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 359000 -8951.107 -8951.107 -9113.033 -9113.033 313.25678 313.25678 92587.208 92587.208 -804.35563 -804.35563 360000 -8950.5665 -8950.5665 -9113.5453 -9113.5453 315.29355 315.29355 92484.26 92484.26 -847.95768 -847.95768 Loop time of 29.8979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.890 ns/day, 8.305 hours/ns, 33.447 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.605 | 29.605 | 29.605 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.55 Other | | 0.0209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.268608227729, Press = 3.0017022536222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 360000 -8950.5665 -8950.5665 -9113.5453 -9113.5453 315.29355 315.29355 92484.26 92484.26 -847.95768 -847.95768 361000 -8945.4609 -8945.4609 -9109.1769 -9109.1769 316.71971 316.71971 92573.803 92573.803 -1378.6909 -1378.6909 Loop time of 34.8739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.687 hours/ns, 28.675 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.5 | 34.5 | 34.5 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24382 | 0.24382 | 0.24382 | 0.0 | 0.70 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566164 ave 566164 max 566164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566164 Ave neighs/atom = 141.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271763722106, Press = 3.01935585557126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 361000 -8945.4609 -8945.4609 -9109.1769 -9109.1769 316.71971 316.71971 92573.803 92573.803 -1378.6909 -1378.6909 362000 -8951.8854 -8951.8854 -9114.8274 -9114.8274 315.22227 315.22227 92465.217 92465.217 2304.361 2304.361 Loop time of 31.5155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.754 hours/ns, 31.730 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.224 | 31.224 | 31.224 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088244 | 0.088244 | 0.088244 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.52 Other | | 0.04087 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565308 ave 565308 max 565308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565308 Ave neighs/atom = 141.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272467371871, Press = 2.9505518706568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 362000 -8951.8854 -8951.8854 -9114.8274 -9114.8274 315.22227 315.22227 92465.217 92465.217 2304.361 2304.361 363000 -8949.1401 -8949.1401 -9110.3389 -9110.3389 311.84988 311.84988 92441.362 92441.362 972.67973 972.67973 Loop time of 32.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.064 hours/ns, 30.647 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.285 | 32.285 | 32.285 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068745 | 0.068745 | 0.068745 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.78 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566368 ave 566368 max 566368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566368 Ave neighs/atom = 141.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273216483696, Press = 2.96845505172011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 363000 -8949.1401 -8949.1401 -9110.3389 -9110.3389 311.84988 311.84988 92441.362 92441.362 972.67973 972.67973 364000 -8956.055 -8956.055 -9116.7714 -9116.7714 310.91661 310.91661 92549.255 92549.255 -1561.9818 -1561.9818 Loop time of 33.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.184 hours/ns, 30.245 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.686 | 32.686 | 32.686 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09407 | 0.09407 | 0.09407 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24243 | 0.24243 | 0.24243 | 0.0 | 0.73 Other | | 0.04091 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566478 ave 566478 max 566478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566478 Ave neighs/atom = 141.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270730106946, Press = 2.87111669030222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 364000 -8956.055 -8956.055 -9116.7714 -9116.7714 310.91661 310.91661 92549.255 92549.255 -1561.9818 -1561.9818 365000 -8949.7017 -8949.7017 -9111.0975 -9111.0975 312.23102 312.23102 92516.531 92516.531 -1701.4546 -1701.4546 Loop time of 35.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.835 hours/ns, 28.244 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.944 | 34.944 | 34.944 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33312 | 0.33312 | 0.33312 | 0.0 | 0.94 Other | | 0.08128 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565662 ave 565662 max 565662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565662 Ave neighs/atom = 141.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267127536016, Press = 2.92429545324455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 365000 -8949.7017 -8949.7017 -9111.0975 -9111.0975 312.23102 312.23102 92516.531 92516.531 -1701.4546 -1701.4546 366000 -8950.7473 -8950.7473 -9111.5513 -9111.5513 311.08615 311.08615 92517.448 92517.448 1447.9538 1447.9538 Loop time of 35.595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.887 hours/ns, 28.094 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.021 | 35.021 | 35.021 | 0.0 | 98.39 Neigh | 0.03652 | 0.03652 | 0.03652 | 0.0 | 0.10 Comm | 0.13141 | 0.13141 | 0.13141 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34459 | 0.34459 | 0.34459 | 0.0 | 0.97 Other | | 0.06106 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565770 ave 565770 max 565770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565770 Ave neighs/atom = 141.442 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267567068712, Press = 3.01947183283996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 366000 -8950.7473 -8950.7473 -9111.5513 -9111.5513 311.08615 311.08615 92517.448 92517.448 1447.9538 1447.9538 367000 -8945.5185 -8945.5185 -9109.1839 -9109.1839 316.62183 316.62183 92478.828 92478.828 696.89319 696.89319 Loop time of 31.7274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.519 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.452 | 31.452 | 31.452 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049889 | 0.049889 | 0.049889 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20447 | 0.20447 | 0.20447 | 0.0 | 0.64 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565930 ave 565930 max 565930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565930 Ave neighs/atom = 141.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.269109306474, Press = 2.87651013436293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 367000 -8945.5185 -8945.5185 -9109.1839 -9109.1839 316.62183 316.62183 92478.828 92478.828 696.89319 696.89319 368000 -8953.154 -8953.154 -9113.9744 -9113.9744 311.11801 311.11801 92519.681 92519.681 -269.41963 -269.41963 Loop time of 36.1435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.040 hours/ns, 27.668 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.729 | 35.729 | 35.729 | 0.0 | 98.85 Neigh | 0.038533 | 0.038533 | 0.038533 | 0.0 | 0.11 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30593 | 0.30593 | 0.30593 | 0.0 | 0.85 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7213 ave 7213 max 7213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566260 ave 566260 max 566260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566260 Ave neighs/atom = 141.565 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272987811618, Press = 2.88633981154627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 368000 -8953.154 -8953.154 -9113.9744 -9113.9744 311.11801 311.11801 92519.681 92519.681 -269.41963 -269.41963 369000 -8949.353 -8949.353 -9112.7389 -9112.7389 316.08098 316.08098 92433.119 92433.119 4568.6608 4568.6608 Loop time of 32.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.970 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.96 | 31.96 | 31.96 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04778 | 0.04778 | 0.04778 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.81 Other | | 0.02079 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565708 ave 565708 max 565708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565708 Ave neighs/atom = 141.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.269824611898, Press = 2.89343939340186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 369000 -8949.353 -8949.353 -9112.7389 -9112.7389 316.08098 316.08098 92433.119 92433.119 4568.6608 4568.6608 370000 -8948.8387 -8948.8387 -9114.8984 -9114.8984 321.25387 321.25387 92487.399 92487.399 -728.75862 -728.75862 Loop time of 31.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.869 hours/ns, 31.320 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.564 | 31.564 | 31.564 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088402 | 0.088402 | 0.088402 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23508 | 0.23508 | 0.23508 | 0.0 | 0.74 Other | | 0.04157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566270 ave 566270 max 566270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566270 Ave neighs/atom = 141.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272020727865, Press = 2.80088671791215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 370000 -8948.8387 -8948.8387 -9114.8984 -9114.8984 321.25387 321.25387 92487.399 92487.399 -728.75862 -728.75862 371000 -8951.4069 -8951.4069 -9109.778 -9109.778 306.37958 306.37958 92437.56 92437.56 3278.9786 3278.9786 Loop time of 33.3349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.999 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.02 | 33.02 | 33.02 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051128 | 0.051128 | 0.051128 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24264 | 0.24264 | 0.24264 | 0.0 | 0.73 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566174 ave 566174 max 566174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566174 Ave neighs/atom = 141.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266738664298, Press = 2.82813371380997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 371000 -8951.4069 -8951.4069 -9109.778 -9109.778 306.37958 306.37958 92437.56 92437.56 3278.9786 3278.9786 372000 -8953.3979 -8953.3979 -9114.8302 -9114.8302 312.30172 312.30172 92555.612 92555.612 -1079.4808 -1079.4808 Loop time of 32.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.652 ns/day, 9.051 hours/ns, 30.690 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.311 | 32.311 | 32.311 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048459 | 0.048459 | 0.048459 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20339 | 0.20339 | 0.20339 | 0.0 | 0.62 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566388 ave 566388 max 566388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566388 Ave neighs/atom = 141.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267528657388, Press = 2.89098860992346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 372000 -8953.3979 -8953.3979 -9114.8302 -9114.8302 312.30172 312.30172 92555.612 92555.612 -1079.4808 -1079.4808 373000 -8945.6364 -8945.6364 -9111.6245 -9111.6245 321.11522 321.11522 92549.011 92549.011 -720.14384 -720.14384 Loop time of 31.0187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.616 hours/ns, 32.239 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.565 | 30.565 | 30.565 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06872 | 0.06872 | 0.06872 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.3035 | 0.3035 | 0.3035 | 0.0 | 0.98 Other | | 0.08145 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7215 ave 7215 max 7215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565336 ave 565336 max 565336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565336 Ave neighs/atom = 141.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267228305608, Press = 2.9568639708424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 373000 -8945.6364 -8945.6364 -9111.6245 -9111.6245 321.11522 321.11522 92549.011 92549.011 -720.14384 -720.14384 374000 -8951.0155 -8951.0155 -9111.4386 -9111.4386 310.34935 310.34935 92507.04 92507.04 -1142.4444 -1142.4444 Loop time of 31.8118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.435 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.539 | 31.539 | 31.539 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048548 | 0.048548 | 0.048548 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20355 | 0.20355 | 0.20355 | 0.0 | 0.64 Other | | 0.02101 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565604 ave 565604 max 565604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565604 Ave neighs/atom = 141.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270830969024, Press = 2.86837733714482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 374000 -8951.0155 -8951.0155 -9111.4386 -9111.4386 310.34935 310.34935 92507.04 92507.04 -1142.4444 -1142.4444 375000 -8948.7886 -8948.7886 -9110.927 -9110.927 313.66775 313.66775 92603.064 92603.064 314.52411 314.52411 Loop time of 32.3945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.869 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.106 | 32.106 | 32.106 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069261 | 0.069261 | 0.069261 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19813 | 0.19813 | 0.19813 | 0.0 | 0.61 Other | | 0.02095 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565764 ave 565764 max 565764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565764 Ave neighs/atom = 141.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.270153973899, Press = 2.87312655258567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 375000 -8948.7886 -8948.7886 -9110.927 -9110.927 313.66775 313.66775 92603.064 92603.064 314.52411 314.52411 376000 -8954.5136 -8954.5136 -9117.484 -9117.484 315.27732 315.27732 92501.403 92501.403 -1541.9478 -1541.9478 Loop time of 33.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.273 hours/ns, 29.955 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.042 | 33.042 | 33.042 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057929 | 0.057929 | 0.057929 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26234 | 0.26234 | 0.26234 | 0.0 | 0.79 Other | | 0.02086 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565474 ave 565474 max 565474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565474 Ave neighs/atom = 141.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.265609107254, Press = 2.88837268049365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 376000 -8954.5136 -8954.5136 -9117.484 -9117.484 315.27732 315.27732 92501.403 92501.403 -1541.9478 -1541.9478 377000 -8945.82 -8945.82 -9108.8808 -9108.8808 315.45227 315.45227 92604.099 92604.099 -368.79421 -368.79421 Loop time of 30.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.493 hours/ns, 32.707 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.253 | 30.253 | 30.253 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047998 | 0.047998 | 0.047998 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.83 Other | | 0.02098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565742 ave 565742 max 565742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565742 Ave neighs/atom = 141.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267310812089, Press = 2.87244239922161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 377000 -8945.82 -8945.82 -9108.8808 -9108.8808 315.45227 315.45227 92604.099 92604.099 -368.79421 -368.79421 378000 -8950.7461 -8950.7461 -9112.7252 -9112.7252 313.35958 313.35958 92625.05 92625.05 638.50821 638.50821 Loop time of 34.457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.571 hours/ns, 29.022 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.105 | 34.105 | 34.105 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088156 | 0.088156 | 0.088156 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22233 | 0.22233 | 0.22233 | 0.0 | 0.65 Other | | 0.04116 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565398 ave 565398 max 565398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565398 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266440196883, Press = 2.83976990709535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 378000 -8950.7461 -8950.7461 -9112.7252 -9112.7252 313.35958 313.35958 92625.05 92625.05 638.50821 638.50821 379000 -8945.9683 -8945.9683 -9113.944 -9113.944 324.96034 324.96034 92578.219 92578.219 -101.09971 -101.09971 Loop time of 34.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.594 hours/ns, 28.955 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.144 | 34.144 | 34.144 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24342 | 0.24342 | 0.24342 | 0.0 | 0.70 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564958 ave 564958 max 564958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564958 Ave neighs/atom = 141.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27104827545, Press = 2.91938598487953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 379000 -8945.9683 -8945.9683 -9113.944 -9113.944 324.96034 324.96034 92578.219 92578.219 -101.09971 -101.09971 380000 -8953.9437 -8953.9437 -9115.1264 -9115.1264 311.81897 311.81897 92533.738 92533.738 -2443.8773 -2443.8773 Loop time of 32.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.92 | 31.92 | 31.92 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068721 | 0.068721 | 0.068721 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26398 | 0.26398 | 0.26398 | 0.0 | 0.82 Other | | 0.06116 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565404 ave 565404 max 565404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565404 Ave neighs/atom = 141.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272009654908, Press = 2.89252051306935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 380000 -8953.9437 -8953.9437 -9115.1264 -9115.1264 311.81897 311.81897 92533.738 92533.738 -2443.8773 -2443.8773 381000 -8950.1463 -8950.1463 -9109.1967 -9109.1967 307.69375 307.69375 92506.174 92506.174 1464.7993 1464.7993 Loop time of 30.7525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.810 ns/day, 8.542 hours/ns, 32.518 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.399 | 30.399 | 30.399 | 0.0 | 98.85 Neigh | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.06 Comm | 0.06895 | 0.06895 | 0.06895 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24482 | 0.24482 | 0.24482 | 0.0 | 0.80 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565646 ave 565646 max 565646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565646 Ave neighs/atom = 141.411 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272694418712, Press = 2.77132635339072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 381000 -8950.1463 -8950.1463 -9109.1967 -9109.1967 307.69375 307.69375 92506.174 92506.174 1464.7993 1464.7993 382000 -8946.739 -8946.739 -9109.0051 -9109.0051 313.9148 313.9148 92510.96 92510.96 2022.9562 2022.9562 Loop time of 34.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.477 hours/ns, 29.311 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.785 | 33.785 | 33.785 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068553 | 0.068553 | 0.068553 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.65 Other | | 0.04088 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566086 ave 566086 max 566086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566086 Ave neighs/atom = 141.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272131570067, Press = 2.88186391597313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 382000 -8946.739 -8946.739 -9109.0051 -9109.0051 313.9148 313.9148 92510.96 92510.96 2022.9562 2022.9562 383000 -8951.6483 -8951.6483 -9111.3612 -9111.3612 308.97549 308.97549 92522.48 92522.48 -1731.3651 -1731.3651 Loop time of 31.7572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.489 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068289 | 0.068289 | 0.068289 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 0.64 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7188 ave 7188 max 7188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565888 ave 565888 max 565888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565888 Ave neighs/atom = 141.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.268192170875, Press = 2.79829102130301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 383000 -8951.6483 -8951.6483 -9111.3612 -9111.3612 308.97549 308.97549 92522.48 92522.48 -1731.3651 -1731.3651 384000 -8955.1565 -8955.1565 -9114.1399 -9114.1399 307.56417 307.56417 92477.994 92477.994 1691.1744 1691.1744 Loop time of 32.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.651 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.317 | 32.317 | 32.317 | 0.0 | 99.05 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 0.05 Comm | 0.048373 | 0.048373 | 0.048373 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.68 Other | | 0.02053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565950 ave 565950 max 565950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565950 Ave neighs/atom = 141.488 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267331531501, Press = 2.78047171772095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 384000 -8955.1565 -8955.1565 -9114.1399 -9114.1399 307.56417 307.56417 92477.994 92477.994 1691.1744 1691.1744 385000 -8953.4172 -8953.4172 -9113.4453 -9113.4453 309.58517 309.58517 92454.561 92454.561 1125.7878 1125.7878 Loop time of 30.5076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.832 ns/day, 8.474 hours/ns, 32.779 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04829 | 0.04829 | 0.04829 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22282 | 0.22282 | 0.22282 | 0.0 | 0.73 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7176 ave 7176 max 7176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566200 ave 566200 max 566200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566200 Ave neighs/atom = 141.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26053252444, Press = 2.75898137271717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 385000 -8953.4172 -8953.4172 -9113.4453 -9113.4453 309.58517 309.58517 92454.561 92454.561 1125.7878 1125.7878 386000 -8953.1588 -8953.1588 -9115.1809 -9115.1809 313.44291 313.44291 92555.393 92555.393 1926.2825 1926.2825 Loop time of 32.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.696 ns/day, 8.900 hours/ns, 31.209 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.699 | 31.699 | 31.699 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068301 | 0.068301 | 0.068301 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23312 | 0.23312 | 0.23312 | 0.0 | 0.73 Other | | 0.04093 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565856 ave 565856 max 565856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565856 Ave neighs/atom = 141.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262185539155, Press = 2.90716821806996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 386000 -8953.1588 -8953.1588 -9115.1809 -9115.1809 313.44291 313.44291 92555.393 92555.393 1926.2825 1926.2825 387000 -8950.268 -8950.268 -9115.5557 -9115.5557 319.76022 319.76022 92481.96 92481.96 178.99739 178.99739 Loop time of 31.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.607 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.309 | 31.309 | 31.309 | 0.0 | 98.96 Neigh | 0.018832 | 0.018832 | 0.018832 | 0.0 | 0.06 Comm | 0.068131 | 0.068131 | 0.068131 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20188 | 0.20188 | 0.20188 | 0.0 | 0.64 Other | | 0.04089 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565996 ave 565996 max 565996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565996 Ave neighs/atom = 141.499 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.264477986057, Press = 2.81113761716348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 387000 -8950.268 -8950.268 -9115.5557 -9115.5557 319.76022 319.76022 92481.96 92481.96 178.99739 178.99739 388000 -8953.2075 -8953.2075 -9111.8671 -9111.8671 306.93789 306.93789 92427.699 92427.699 -1207.2617 -1207.2617 Loop time of 29.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.734 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.354 | 29.354 | 29.354 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047861 | 0.047861 | 0.047861 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22142 | 0.22142 | 0.22142 | 0.0 | 0.75 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565970 ave 565970 max 565970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565970 Ave neighs/atom = 141.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.26940738106, Press = 2.8271950792699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 388000 -8953.2075 -8953.2075 -9111.8671 -9111.8671 306.93789 306.93789 92427.699 92427.699 -1207.2617 -1207.2617 389000 -8955.0668 -8955.0668 -9115.0144 -9115.0144 309.42948 309.42948 92475.212 92475.212 2471.1083 2471.1083 Loop time of 31.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.775 ns/day, 8.648 hours/ns, 32.121 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.779 | 30.779 | 30.779 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068859 | 0.068859 | 0.068859 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 0.72 Other | | 0.06112 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566312 ave 566312 max 566312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566312 Ave neighs/atom = 141.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266446066032, Press = 2.78731752312932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 389000 -8955.0668 -8955.0668 -9115.0144 -9115.0144 309.42948 309.42948 92475.212 92475.212 2471.1083 2471.1083 390000 -8953.3986 -8953.3986 -9113.9119 -9113.9119 310.52386 310.52386 92634.246 92634.246 -6129.7685 -6129.7685 Loop time of 34.006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.407 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.667 | 33.667 | 33.667 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068313 | 0.068313 | 0.068313 | 0.0 | 0.20 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.24963 | 0.24963 | 0.24963 | 0.0 | 0.73 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566322 ave 566322 max 566322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566322 Ave neighs/atom = 141.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.265576535058, Press = 2.80377510171986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 390000 -8953.3986 -8953.3986 -9113.9119 -9113.9119 310.52386 310.52386 92634.246 92634.246 -6129.7685 -6129.7685 391000 -8951.5104 -8951.5104 -9110.876 -9110.876 308.30367 308.30367 92566.114 92566.114 -2647.8604 -2647.8604 Loop time of 31.5382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.761 hours/ns, 31.708 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.169 | 31.169 | 31.169 | 0.0 | 98.83 Neigh | 0.015712 | 0.015712 | 0.015712 | 0.0 | 0.05 Comm | 0.068361 | 0.068361 | 0.068361 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26379 | 0.26379 | 0.26379 | 0.0 | 0.84 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566704 ave 566704 max 566704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566704 Ave neighs/atom = 141.676 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260157728885, Press = 2.75901428698292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 391000 -8951.5104 -8951.5104 -9110.876 -9110.876 308.30367 308.30367 92566.114 92566.114 -2647.8604 -2647.8604 392000 -8955.7351 -8955.7351 -9117.1525 -9117.1525 312.27283 312.27283 92575.241 92575.241 -2343.6969 -2343.6969 Loop time of 32.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.648 ns/day, 9.062 hours/ns, 30.653 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.352 | 32.352 | 32.352 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048134 | 0.048134 | 0.048134 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20255 | 0.20255 | 0.20255 | 0.0 | 0.62 Other | | 0.02055 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565516 ave 565516 max 565516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565516 Ave neighs/atom = 141.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259348667393, Press = 2.68580625776518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 392000 -8955.7351 -8955.7351 -9117.1525 -9117.1525 312.27283 312.27283 92575.241 92575.241 -2343.6969 -2343.6969 393000 -8956.3616 -8956.3616 -9114.5519 -9114.5519 306.02983 306.02983 92525.567 92525.567 1964.3868 1964.3868 Loop time of 34.0044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.541 ns/day, 9.446 hours/ns, 29.408 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.651 | 33.651 | 33.651 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06857 | 0.06857 | 0.06857 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 0.72 Other | | 0.04114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565504 ave 565504 max 565504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565504 Ave neighs/atom = 141.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259376901559, Press = 2.72867597432612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 393000 -8956.3616 -8956.3616 -9114.5519 -9114.5519 306.02983 306.02983 92525.567 92525.567 1964.3868 1964.3868 394000 -8952.3393 -8952.3393 -9117.1331 -9117.1331 318.80493 318.80493 92561.656 92561.656 -1114.441 -1114.441 Loop time of 31.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.740 hours/ns, 31.783 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.111 | 31.111 | 31.111 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088727 | 0.088727 | 0.088727 | 0.0 | 0.28 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.77 Other | | 0.02128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214 ave 7214 max 7214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565818 ave 565818 max 565818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565818 Ave neighs/atom = 141.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254759143324, Press = 2.72047468508753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 394000 -8952.3393 -8952.3393 -9117.1331 -9117.1331 318.80493 318.80493 92561.656 92561.656 -1114.441 -1114.441 395000 -8953.7896 -8953.7896 -9115.2215 -9115.2215 312.30095 312.30095 92516.644 92516.644 3059.7213 3059.7213 Loop time of 32.1504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.687 ns/day, 8.931 hours/ns, 31.104 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.786 | 31.786 | 31.786 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048885 | 0.048885 | 0.048885 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27436 | 0.27436 | 0.27436 | 0.0 | 0.85 Other | | 0.04111 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7211 ave 7211 max 7211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565574 ave 565574 max 565574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565574 Ave neighs/atom = 141.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254006593569, Press = 2.75993822062014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 395000 -8953.7896 -8953.7896 -9115.2215 -9115.2215 312.30095 312.30095 92516.644 92516.644 3059.7213 3059.7213 396000 -8949.8506 -8949.8506 -9112.9444 -9112.9444 315.51618 315.51618 92466.204 92466.204 -3102.3888 -3102.3888 Loop time of 28.0073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.780 hours/ns, 35.705 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.734 | 27.734 | 27.734 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048448 | 0.048448 | 0.048448 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 0.73 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565790 ave 565790 max 565790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565790 Ave neighs/atom = 141.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.257365545872, Press = 2.69038265707921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 396000 -8949.8506 -8949.8506 -9112.9444 -9112.9444 315.51618 315.51618 92466.204 92466.204 -3102.3888 -3102.3888 397000 -8948.8848 -8948.8848 -9110.2487 -9110.2487 312.16955 312.16955 92589.901 92589.901 775.06464 775.06464 Loop time of 28.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.975 hours/ns, 34.829 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.419 | 28.419 | 28.419 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048015 | 0.048015 | 0.048015 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22251 | 0.22251 | 0.22251 | 0.0 | 0.77 Other | | 0.02225 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566290 ave 566290 max 566290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566290 Ave neighs/atom = 141.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.258753261662, Press = 2.67670429290473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 397000 -8948.8848 -8948.8848 -9110.2487 -9110.2487 312.16955 312.16955 92589.901 92589.901 775.06464 775.06464 398000 -8955.3656 -8955.3656 -9115.3469 -9115.3469 309.49461 309.49461 92549.258 92549.258 1083.4665 1083.4665 Loop time of 31.3856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.862 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.094 | 31.094 | 31.094 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047982 | 0.047982 | 0.047982 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20234 | 0.20234 | 0.20234 | 0.0 | 0.64 Other | | 0.04082 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565582 ave 565582 max 565582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565582 Ave neighs/atom = 141.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262742395759, Press = 2.66429108831274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 398000 -8955.3656 -8955.3656 -9115.3469 -9115.3469 309.49461 309.49461 92549.258 92549.258 1083.4665 1083.4665 399000 -8951.2561 -8951.2561 -9115.3536 -9115.3536 317.45779 317.45779 92463.33 92463.33 1705.3927 1705.3927 Loop time of 28.8618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.994 ns/day, 8.017 hours/ns, 34.648 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.589 | 28.589 | 28.589 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048347 | 0.048347 | 0.048347 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.70 Other | | 0.02106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7210 ave 7210 max 7210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565582 ave 565582 max 565582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565582 Ave neighs/atom = 141.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263133687464, Press = 2.77333321342043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 399000 -8951.2561 -8951.2561 -9115.3536 -9115.3536 317.45779 317.45779 92463.33 92463.33 1705.3927 1705.3927 400000 -8959.8263 -8959.8263 -9119.4689 -9119.4689 308.83942 308.83942 92537.113 92537.113 842.44851 842.44851 Loop time of 28.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.036 ns/day, 7.906 hours/ns, 35.134 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.229 | 28.229 | 28.229 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048667 | 0.048667 | 0.048667 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1638 | 0.1638 | 0.1638 | 0.0 | 0.58 Other | | 0.02102 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566374 ave 566374 max 566374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566374 Ave neighs/atom = 141.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262435001455, Press = 2.70630234321917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 400000 -8959.8263 -8959.8263 -9119.4689 -9119.4689 308.83942 308.83942 92537.113 92537.113 842.44851 842.44851 401000 -8951.952 -8951.952 -9119.4085 -9119.4085 323.95599 323.95599 92567.168 92567.168 -2249.2538 -2249.2538 Loop time of 27.4564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.627 hours/ns, 36.421 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.105 | 27.105 | 27.105 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06816 | 0.06816 | 0.06816 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26204 | 0.26204 | 0.26204 | 0.0 | 0.95 Other | | 0.02082 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565826 ave 565826 max 565826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565826 Ave neighs/atom = 141.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259093430918, Press = 2.67376392396906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 401000 -8951.952 -8951.952 -9119.4085 -9119.4085 323.95599 323.95599 92567.168 92567.168 -2249.2538 -2249.2538 402000 -8959.2257 -8959.2257 -9116.8342 -9116.8342 304.90436 304.90436 92607.157 92607.157 -695.96182 -695.96182 Loop time of 31.3609 on 1 procs for 1000 steps with 4000 atoms Performance: 2.755 ns/day, 8.711 hours/ns, 31.887 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.968 | 30.968 | 30.968 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22351 | 0.22351 | 0.22351 | 0.0 | 0.71 Other | | 0.02103 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259312105012, Press = 2.65278315069858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 402000 -8959.2257 -8959.2257 -9116.8342 -9116.8342 304.90436 304.90436 92607.157 92607.157 -695.96182 -695.96182 403000 -8953.3236 -8953.3236 -9116.0673 -9116.0673 314.83874 314.83874 92556.586 92556.586 -243.88871 -243.88871 Loop time of 29.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.906 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.205 | 29.205 | 29.205 | 0.0 | 99.02 Neigh | 0.015205 | 0.015205 | 0.015205 | 0.0 | 0.05 Comm | 0.068653 | 0.068653 | 0.068653 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18356 | 0.18356 | 0.18356 | 0.0 | 0.62 Other | | 0.02094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565638 ave 565638 max 565638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565638 Ave neighs/atom = 141.41 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258929637301, Press = 2.69215346569858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 403000 -8953.3236 -8953.3236 -9116.0673 -9116.0673 314.83874 314.83874 92556.586 92556.586 -243.88871 -243.88871 404000 -8960.4212 -8960.4212 -9120.8657 -9120.8657 310.39074 310.39074 92568.808 92568.808 -326.39699 -326.39699 Loop time of 29.3293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.147 hours/ns, 34.096 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.997 | 28.997 | 28.997 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 0.83 Other | | 0.02098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565648 ave 565648 max 565648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565648 Ave neighs/atom = 141.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.25569254835, Press = 2.6343762581317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 404000 -8960.4212 -8960.4212 -9120.8657 -9120.8657 310.39074 310.39074 92568.808 92568.808 -326.39699 -326.39699 405000 -8956.9379 -8956.9379 -9114.0707 -9114.0707 303.98405 303.98405 92621.179 92621.179 -1956.3912 -1956.3912 Loop time of 26.6148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.393 hours/ns, 37.573 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.324 | 26.324 | 26.324 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068277 | 0.068277 | 0.068277 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.76 Other | | 0.02086 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565522 ave 565522 max 565522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565522 Ave neighs/atom = 141.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247410326917, Press = 2.6574790430156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 405000 -8956.9379 -8956.9379 -9114.0707 -9114.0707 303.98405 303.98405 92621.179 92621.179 -1956.3912 -1956.3912 406000 -8958.5611 -8958.5611 -9119.2235 -9119.2235 310.81241 310.81241 92559.68 92559.68 -942.87146 -942.87146 Loop time of 39.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.907 hours/ns, 25.468 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.821 | 38.821 | 38.821 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089931 | 0.089931 | 0.089931 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29396 | 0.29396 | 0.29396 | 0.0 | 0.75 Other | | 0.06031 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565206 ave 565206 max 565206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565206 Ave neighs/atom = 141.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247884064523, Press = 2.68787398782018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 406000 -8958.5611 -8958.5611 -9119.2235 -9119.2235 310.81241 310.81241 92559.68 92559.68 -942.87146 -942.87146 407000 -8959.2949 -8959.2949 -9120.4423 -9120.4423 311.75057 311.75057 92567.129 92567.129 2576.4035 2576.4035 Loop time of 38.5581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.711 hours/ns, 25.935 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.075 | 38.075 | 38.075 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 0.31 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.30369 | 0.30369 | 0.30369 | 0.0 | 0.79 Other | | 0.06114 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565588 ave 565588 max 565588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565588 Ave neighs/atom = 141.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245760531164, Press = 2.71655360105225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 407000 -8959.2949 -8959.2949 -9120.4423 -9120.4423 311.75057 311.75057 92567.129 92567.129 2576.4035 2576.4035 408000 -8949.1712 -8949.1712 -9114.0186 -9114.0186 318.9084 318.9084 92574.474 92574.474 -504.06231 -504.06231 Loop time of 35.8842 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.968 hours/ns, 27.867 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.413 | 35.413 | 35.413 | 0.0 | 98.69 Neigh | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.05 Comm | 0.088634 | 0.088634 | 0.088634 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34402 | 0.34402 | 0.34402 | 0.0 | 0.96 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564752 ave 564752 max 564752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564752 Ave neighs/atom = 141.188 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24791138977, Press = 2.60836652973773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 408000 -8949.1712 -8949.1712 -9114.0186 -9114.0186 318.9084 318.9084 92574.474 92574.474 -504.06231 -504.06231 409000 -8955.3139 -8955.3139 -9113.5629 -9113.5629 306.14341 306.14341 92639.986 92639.986 544.36918 544.36918 Loop time of 38.0242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.562 hours/ns, 26.299 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.581 | 37.581 | 37.581 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048263 | 0.048263 | 0.048263 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37385 | 0.37385 | 0.37385 | 0.0 | 0.98 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565586 ave 565586 max 565586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565586 Ave neighs/atom = 141.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247382433521, Press = 2.55290859127746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 409000 -8955.3139 -8955.3139 -9113.5629 -9113.5629 306.14341 306.14341 92639.986 92639.986 544.36918 544.36918 410000 -8954.4492 -8954.4492 -9116.2403 -9116.2403 312.99573 312.99573 92561.623 92561.623 546.13919 546.13919 Loop time of 39.229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.897 hours/ns, 25.491 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.752 | 38.752 | 38.752 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089676 | 0.089676 | 0.089676 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36561 | 0.36561 | 0.36561 | 0.0 | 0.93 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7206 ave 7206 max 7206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565002 ave 565002 max 565002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565002 Ave neighs/atom = 141.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244176371142, Press = 2.57160873212644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 410000 -8954.4492 -8954.4492 -9116.2403 -9116.2403 312.99573 312.99573 92561.623 92561.623 546.13919 546.13919 411000 -8963.5341 -8963.5341 -9120.151 -9120.151 302.98605 302.98605 92545.313 92545.313 551.2899 551.2899 Loop time of 38.2198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.261 ns/day, 10.617 hours/ns, 26.164 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.728 | 37.728 | 37.728 | 0.0 | 98.71 Neigh | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.10 Comm | 0.089042 | 0.089042 | 0.089042 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34341 | 0.34341 | 0.34341 | 0.0 | 0.90 Other | | 0.02091 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565814 ave 565814 max 565814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565814 Ave neighs/atom = 141.453 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240639449483, Press = 2.60248205788694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 411000 -8963.5341 -8963.5341 -9120.151 -9120.151 302.98605 302.98605 92545.313 92545.313 551.2899 551.2899 412000 -8955.8662 -8955.8662 -9115.9477 -9115.9477 309.68847 309.68847 92544.533 92544.533 2272.8469 2272.8469 Loop time of 36.3153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.379 ns/day, 10.088 hours/ns, 27.537 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.982 | 35.982 | 35.982 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04827 | 0.04827 | 0.04827 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 0.67 Other | | 0.04119 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565682 ave 565682 max 565682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565682 Ave neighs/atom = 141.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239755827, Press = 2.58913871698206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 412000 -8955.8662 -8955.8662 -9115.9477 -9115.9477 309.68847 309.68847 92544.533 92544.533 2272.8469 2272.8469 413000 -8954.927 -8954.927 -9119.6995 -9119.6995 318.76366 318.76366 92591.752 92591.752 3650.1352 3650.1352 Loop time of 38.5643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.240 ns/day, 10.712 hours/ns, 25.931 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.266 | 38.266 | 38.266 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068887 | 0.068887 | 0.068887 | 0.0 | 0.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.54 Other | | 0.02133 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565844 ave 565844 max 565844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565844 Ave neighs/atom = 141.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235620352682, Press = 2.62163153062903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 413000 -8954.927 -8954.927 -9119.6995 -9119.6995 318.76366 318.76366 92591.752 92591.752 3650.1352 3650.1352 414000 -8961.9394 -8961.9394 -9121.2376 -9121.2376 308.17316 308.17316 92531.087 92531.087 1444.9015 1444.9015 Loop time of 40.6798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.300 hours/ns, 24.582 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.302 | 40.302 | 40.302 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089959 | 0.089959 | 0.089959 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24642 | 0.24642 | 0.24642 | 0.0 | 0.61 Other | | 0.0418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565412 ave 565412 max 565412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565412 Ave neighs/atom = 141.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233602152714, Press = 2.61556342455177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 414000 -8961.9394 -8961.9394 -9121.2376 -9121.2376 308.17316 308.17316 92531.087 92531.087 1444.9015 1444.9015 415000 -8954.4764 -8954.4764 -9115.6914 -9115.6914 311.88126 311.88126 92620.706 92620.706 -794.45435 -794.45435 Loop time of 34.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.695 hours/ns, 28.653 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.507 | 34.507 | 34.507 | 0.0 | 98.87 Neigh | 0.037033 | 0.037033 | 0.037033 | 0.0 | 0.11 Comm | 0.069196 | 0.069196 | 0.069196 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26592 | 0.26592 | 0.26592 | 0.0 | 0.76 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565924 ave 565924 max 565924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565924 Ave neighs/atom = 141.481 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228607279851, Press = 2.59144252332988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 415000 -8954.4764 -8954.4764 -9115.6914 -9115.6914 311.88126 311.88126 92620.706 92620.706 -794.45435 -794.45435 416000 -8957.7574 -8957.7574 -9118.2311 -9118.2311 310.44722 310.44722 92693.47 92693.47 -2202.1704 -2202.1704 Loop time of 37.8334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.432 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.379 | 37.379 | 37.379 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088903 | 0.088903 | 0.088903 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 0.91 Other | | 0.02105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565456 ave 565456 max 565456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565456 Ave neighs/atom = 141.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225324621512, Press = 2.53285856678159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 416000 -8957.7574 -8957.7574 -9118.2311 -9118.2311 310.44722 310.44722 92693.47 92693.47 -2202.1704 -2202.1704 417000 -8952.7519 -8952.7519 -9114.3846 -9114.3846 312.6896 312.6896 92662.03 92662.03 2241.8068 2241.8068 Loop time of 34.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.615 hours/ns, 28.889 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.264 | 34.264 | 34.264 | 0.0 | 98.98 Neigh | 0.03722 | 0.03722 | 0.03722 | 0.0 | 0.11 Comm | 0.04891 | 0.04891 | 0.04891 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24456 | 0.24456 | 0.24456 | 0.0 | 0.71 Other | | 0.02077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565620 ave 565620 max 565620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565620 Ave neighs/atom = 141.405 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226780555658, Press = 2.5695724161398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 417000 -8952.7519 -8952.7519 -9114.3846 -9114.3846 312.6896 312.6896 92662.03 92662.03 2241.8068 2241.8068 418000 -8958.5322 -8958.5322 -9119.2988 -9119.2988 311.01392 311.01392 92681.427 92681.427 -2052.2495 -2052.2495 Loop time of 39.8811 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.078 hours/ns, 25.075 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.371 | 39.371 | 39.371 | 0.0 | 98.72 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 0.09 Comm | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30454 | 0.30454 | 0.30454 | 0.0 | 0.76 Other | | 0.02084 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565404 ave 565404 max 565404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565404 Ave neighs/atom = 141.351 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231489751531, Press = 2.51437800900896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 418000 -8958.5322 -8958.5322 -9119.2988 -9119.2988 311.01392 311.01392 92681.427 92681.427 -2052.2495 -2052.2495 419000 -8952.0681 -8952.0681 -9115.5095 -9115.5095 316.18858 316.18858 92607.192 92607.192 54.993376 54.993376 Loop time of 38.1249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.230 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.772 | 37.772 | 37.772 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048481 | 0.048481 | 0.048481 | 0.0 | 0.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.26329 | 0.26329 | 0.26329 | 0.0 | 0.69 Other | | 0.04114 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7219 ave 7219 max 7219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564826 ave 564826 max 564826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564826 Ave neighs/atom = 141.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234181923862, Press = 2.57939089464679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 419000 -8952.0681 -8952.0681 -9115.5095 -9115.5095 316.18858 316.18858 92607.192 92607.192 54.993376 54.993376 420000 -8960.1823 -8960.1823 -9120.1217 -9120.1217 309.41361 309.41361 92588.109 92588.109 730.36882 730.36882 Loop time of 33.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.169 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.813 | 32.813 | 32.813 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068879 | 0.068879 | 0.068879 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24394 | 0.24394 | 0.24394 | 0.0 | 0.74 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565286 ave 565286 max 565286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565286 Ave neighs/atom = 141.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237188788728, Press = 2.54439421048294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 420000 -8960.1823 -8960.1823 -9120.1217 -9120.1217 309.41361 309.41361 92588.109 92588.109 730.36882 730.36882 421000 -8954.1254 -8954.1254 -9117.552 -9117.552 316.15979 316.15979 92521.494 92521.494 3123.0153 3123.0153 Loop time of 36.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.058 hours/ns, 27.617 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.705 | 35.705 | 35.705 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29515 | 0.29515 | 0.29515 | 0.0 | 0.82 Other | | 0.04129 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7205 ave 7205 max 7205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565430 ave 565430 max 565430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565430 Ave neighs/atom = 141.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237621966005, Press = 2.62663686984434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 421000 -8954.1254 -8954.1254 -9117.552 -9117.552 316.15979 316.15979 92521.494 92521.494 3123.0153 3123.0153 422000 -8956.4223 -8956.4223 -9120.0348 -9120.0348 316.51939 316.51939 92709.24 92709.24 -653.93905 -653.93905 Loop time of 35.396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.252 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.923 | 34.923 | 34.923 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088541 | 0.088541 | 0.088541 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36344 | 0.36344 | 0.36344 | 0.0 | 1.03 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565834 ave 565834 max 565834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565834 Ave neighs/atom = 141.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241154657198, Press = 2.58819611267569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 422000 -8956.4223 -8956.4223 -9120.0348 -9120.0348 316.51939 316.51939 92709.24 92709.24 -653.93905 -653.93905 423000 -8954.3541 -8954.3541 -9116.9826 -9116.9826 314.61577 314.61577 92592.572 92592.572 2504.0458 2504.0458 Loop time of 36.4821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.411 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.073 | 36.073 | 36.073 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064679 | 0.064679 | 0.064679 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28357 | 0.28357 | 0.28357 | 0.0 | 0.78 Other | | 0.06114 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564618 ave 564618 max 564618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564618 Ave neighs/atom = 141.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242751054439, Press = 2.53411212804771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 423000 -8954.3541 -8954.3541 -9116.9826 -9116.9826 314.61577 314.61577 92592.572 92592.572 2504.0458 2504.0458 424000 -8958.0469 -8958.0469 -9120.6146 -9120.6146 314.49823 314.49823 92686.538 92686.538 -298.53051 -298.53051 Loop time of 33.6666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.703 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.256 | 33.256 | 33.256 | 0.0 | 98.78 Neigh | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.05 Comm | 0.048659 | 0.048659 | 0.048659 | 0.0 | 0.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.30396 | 0.30396 | 0.30396 | 0.0 | 0.90 Other | | 0.04112 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564380 ave 564380 max 564380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564380 Ave neighs/atom = 141.095 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247529096331, Press = 2.51984641743988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 424000 -8958.0469 -8958.0469 -9120.6146 -9120.6146 314.49823 314.49823 92686.538 92686.538 -298.53051 -298.53051 425000 -8953.5435 -8953.5435 -9118.6483 -9118.6483 319.40649 319.40649 92723.724 92723.724 -796.82502 -796.82502 Loop time of 37.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.382 hours/ns, 26.755 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 98.74 Neigh | 0.05691 | 0.05691 | 0.05691 | 0.0 | 0.15 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27427 | 0.27427 | 0.27427 | 0.0 | 0.73 Other | | 0.02083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565002 ave 565002 max 565002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565002 Ave neighs/atom = 141.25 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248126664048, Press = 2.52143975754489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 425000 -8953.5435 -8953.5435 -9118.6483 -9118.6483 319.40649 319.40649 92723.724 92723.724 -796.82502 -796.82502 426000 -8959.5163 -8959.5163 -9120.3458 -9120.3458 311.13549 311.13549 92603.154 92603.154 -236.03481 -236.03481 Loop time of 36.7329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.204 hours/ns, 27.224 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 99.10 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 0.05 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 0.13 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 0.66 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564532 ave 564532 max 564532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564532 Ave neighs/atom = 141.133 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248346129517, Press = 2.47609232103425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 426000 -8959.5163 -8959.5163 -9120.3458 -9120.3458 311.13549 311.13549 92603.154 92603.154 -236.03481 -236.03481 427000 -8958.044 -8958.044 -9119.6716 -9119.6716 312.67966 312.67966 92585.378 92585.378 2623.0187 2623.0187 Loop time of 34.7621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.656 hours/ns, 28.767 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.381 | 34.381 | 34.381 | 0.0 | 98.90 Neigh | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.05 Comm | 0.088998 | 0.088998 | 0.088998 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25333 | 0.25333 | 0.25333 | 0.0 | 0.73 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564814 ave 564814 max 564814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564814 Ave neighs/atom = 141.203 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250417228286, Press = 2.52414409381194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 427000 -8958.044 -8958.044 -9119.6716 -9119.6716 312.67966 312.67966 92585.378 92585.378 2623.0187 2623.0187 428000 -8962.8066 -8962.8066 -9125.2112 -9125.2112 314.18273 314.18273 92754.841 92754.841 -1688.7122 -1688.7122 Loop time of 36.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.726 | 35.726 | 35.726 | 0.0 | 99.02 Neigh | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.05 Comm | 0.048758 | 0.048758 | 0.048758 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26321 | 0.26321 | 0.26321 | 0.0 | 0.73 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564942 ave 564942 max 564942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564942 Ave neighs/atom = 141.236 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246660803606, Press = 2.49554242635326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 428000 -8962.8066 -8962.8066 -9125.2112 -9125.2112 314.18273 314.18273 92754.841 92754.841 -1688.7122 -1688.7122 429000 -8960.0063 -8960.0063 -9122.7291 -9122.7291 314.7983 314.7983 92641.072 92641.072 -566.88586 -566.88586 Loop time of 36.4977 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.138 hours/ns, 27.399 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.137 | 36.137 | 36.137 | 0.0 | 99.01 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.05 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25323 | 0.25323 | 0.25323 | 0.0 | 0.69 Other | | 0.04072 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564090 ave 564090 max 564090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564090 Ave neighs/atom = 141.023 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244082809979, Press = 2.41447949450802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 429000 -8960.0063 -8960.0063 -9122.7291 -9122.7291 314.7983 314.7983 92641.072 92641.072 -566.88586 -566.88586 430000 -8961.2505 -8961.2505 -9125.6544 -9125.6544 318.05063 318.05063 92677.204 92677.204 -648.01998 -648.01998 Loop time of 35.2315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.452 ns/day, 9.787 hours/ns, 28.384 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.94 | 34.94 | 34.94 | 0.0 | 99.17 Neigh | 0.017281 | 0.017281 | 0.017281 | 0.0 | 0.05 Comm | 0.048736 | 0.048736 | 0.048736 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20419 | 0.20419 | 0.20419 | 0.0 | 0.58 Other | | 0.02101 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564140 ave 564140 max 564140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564140 Ave neighs/atom = 141.035 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244468443136, Press = 2.47177584844524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 430000 -8961.2505 -8961.2505 -9125.6544 -9125.6544 318.05063 318.05063 92677.204 92677.204 -648.01998 -648.01998 431000 -8964.6192 -8964.6192 -9127.0805 -9127.0805 314.29241 314.29241 92675.684 92675.684 887.69263 887.69263 Loop time of 32.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.094 hours/ns, 30.545 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.413 | 32.413 | 32.413 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068722 | 0.068722 | 0.068722 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23629 | 0.23629 | 0.23629 | 0.0 | 0.72 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564998 ave 564998 max 564998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564998 Ave neighs/atom = 141.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243231718947, Press = 2.48997028751196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 431000 -8964.6192 -8964.6192 -9127.0805 -9127.0805 314.29241 314.29241 92675.684 92675.684 887.69263 887.69263 432000 -8966.1722 -8966.1722 -9126.9222 -9126.9222 310.9817 310.9817 92757.876 92757.876 386.43743 386.43743 Loop time of 36.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.227 hours/ns, 27.162 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.441 | 36.441 | 36.441 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069681 | 0.069681 | 0.069681 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24458 | 0.24458 | 0.24458 | 0.0 | 0.66 Other | | 0.06112 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7194 ave 7194 max 7194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565014 ave 565014 max 565014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565014 Ave neighs/atom = 141.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240274839445, Press = 2.51448087174041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 432000 -8966.1722 -8966.1722 -9126.9222 -9126.9222 310.9817 310.9817 92757.876 92757.876 386.43743 386.43743 433000 -8960.3725 -8960.3725 -9126.0476 -9126.0476 320.5098 320.5098 92701.966 92701.966 -1240.9969 -1240.9969 Loop time of 37.0686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.977 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.692 | 36.692 | 36.692 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068537 | 0.068537 | 0.068537 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2667 | 0.2667 | 0.2667 | 0.0 | 0.72 Other | | 0.04124 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564664 ave 564664 max 564664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564664 Ave neighs/atom = 141.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237669109711, Press = 2.4862556354042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 433000 -8960.3725 -8960.3725 -9126.0476 -9126.0476 320.5098 320.5098 92701.966 92701.966 -1240.9969 -1240.9969 434000 -8967.3584 -8967.3584 -9126.1451 -9126.1451 307.1837 307.1837 92680.656 92680.656 -332.18606 -332.18606 Loop time of 36.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.763 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.639 | 35.639 | 35.639 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077061 | 0.077061 | 0.077061 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26321 | 0.26321 | 0.26321 | 0.0 | 0.73 Other | | 0.04092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564868 ave 564868 max 564868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564868 Ave neighs/atom = 141.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234452603738, Press = 2.46718247742685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 434000 -8967.3584 -8967.3584 -9126.1451 -9126.1451 307.1837 307.1837 92680.656 92680.656 -332.18606 -332.18606 435000 -8961.8994 -8961.8994 -9126.3233 -9126.3233 318.08918 318.08918 92670.835 92670.835 31.383397 31.383397 Loop time of 35.7857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.940 hours/ns, 27.944 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.25 | 35.25 | 35.25 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088987 | 0.088987 | 0.088987 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3653 | 0.3653 | 0.3653 | 0.0 | 1.02 Other | | 0.08123 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565148 ave 565148 max 565148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565148 Ave neighs/atom = 141.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228028697963, Press = 2.4138039157125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 435000 -8961.8994 -8961.8994 -9126.3233 -9126.3233 318.08918 318.08918 92670.835 92670.835 31.383397 31.383397 436000 -8964.7992 -8964.7992 -9126.4942 -9126.4942 312.80988 312.80988 92747.663 92747.663 1403.134 1403.134 Loop time of 35.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.447 ns/day, 9.808 hours/ns, 28.321 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.981 | 34.981 | 34.981 | 0.0 | 99.07 Neigh | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.10 Comm | 0.048514 | 0.048514 | 0.048514 | 0.0 | 0.14 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.22441 | 0.22441 | 0.22441 | 0.0 | 0.64 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564548 ave 564548 max 564548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564548 Ave neighs/atom = 141.137 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226711715602, Press = 2.42111985488634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 436000 -8964.7992 -8964.7992 -9126.4942 -9126.4942 312.80988 312.80988 92747.663 92747.663 1403.134 1403.134 437000 -8959.1271 -8959.1271 -9123.1043 -9123.1043 317.22503 317.22503 92717.761 92717.761 -957.73794 -957.73794 Loop time of 38.8878 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 25.715 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.459 | 38.459 | 38.459 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29876 | 0.29876 | 0.29876 | 0.0 | 0.77 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564360 ave 564360 max 564360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564360 Ave neighs/atom = 141.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230070620002, Press = 2.44031791181842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 437000 -8959.1271 -8959.1271 -9123.1043 -9123.1043 317.22503 317.22503 92717.761 92717.761 -957.73794 -957.73794 438000 -8964.8835 -8964.8835 -9122.4366 -9122.4366 304.79718 304.79718 92810.543 92810.543 -2386.9688 -2386.9688 Loop time of 44.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.307 hours/ns, 22.571 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.802 | 43.802 | 43.802 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32201 | 0.32201 | 0.32201 | 0.0 | 0.73 Other | | 0.06103 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7208 ave 7208 max 7208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564494 ave 564494 max 564494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564494 Ave neighs/atom = 141.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229850976438, Press = 2.47539163370193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 438000 -8964.8835 -8964.8835 -9122.4366 -9122.4366 304.79718 304.79718 92810.543 92810.543 -2386.9688 -2386.9688 439000 -8956.711 -8956.711 -9120.0947 -9120.0947 316.07682 316.07682 92757.805 92757.805 156.50914 156.50914 Loop time of 43.2655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.018 hours/ns, 23.113 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.881 | 42.881 | 42.881 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20419 | 0.20419 | 0.20419 | 0.0 | 0.47 Other | | 0.04121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564042 ave 564042 max 564042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564042 Ave neighs/atom = 141.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233456811926, Press = 2.41184604415646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 439000 -8956.711 -8956.711 -9120.0947 -9120.0947 316.07682 316.07682 92757.805 92757.805 156.50914 156.50914 440000 -8960.6133 -8960.6133 -9125.5891 -9125.5891 319.15688 319.15688 92774.454 92774.454 -1424.9939 -1424.9939 Loop time of 39.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.029 hours/ns, 25.186 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.27 | 39.27 | 39.27 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08852 | 0.08852 | 0.08852 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30398 | 0.30398 | 0.30398 | 0.0 | 0.77 Other | | 0.04121 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564284 ave 564284 max 564284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564284 Ave neighs/atom = 141.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234163457863, Press = 2.43126454362035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 440000 -8960.6133 -8960.6133 -9125.5891 -9125.5891 319.15688 319.15688 92774.454 92774.454 -1424.9939 -1424.9939 441000 -8965.6038 -8965.6038 -9123.9372 -9123.9372 306.30674 306.30674 92870.196 92870.196 -3541.58 -3541.58 Loop time of 39.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.000 hours/ns, 25.252 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.099 | 39.099 | 39.099 | 0.0 | 98.73 Neigh | 0.037961 | 0.037961 | 0.037961 | 0.0 | 0.10 Comm | 0.088789 | 0.088789 | 0.088789 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31346 | 0.31346 | 0.31346 | 0.0 | 0.79 Other | | 0.06107 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563874 ave 563874 max 563874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563874 Ave neighs/atom = 140.969 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233990984883, Press = 2.41797787133794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 441000 -8965.6038 -8965.6038 -9123.9372 -9123.9372 306.30674 306.30674 92870.196 92870.196 -3541.58 -3541.58 442000 -8969.4216 -8969.4216 -9127.4951 -9127.4951 305.8038 305.8038 92843.669 92843.669 -839.52009 -839.52009 Loop time of 39.4854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.326 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.045 | 39.045 | 39.045 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28413 | 0.28413 | 0.28413 | 0.0 | 0.72 Other | | 0.04728 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563778 ave 563778 max 563778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563778 Ave neighs/atom = 140.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232182036059, Press = 2.40745225765418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 442000 -8969.4216 -8969.4216 -9127.4951 -9127.4951 305.8038 305.8038 92843.669 92843.669 -839.52009 -839.52009 443000 -8961.375 -8961.375 -9126.5268 -9126.5268 319.49732 319.49732 92798.234 92798.234 113.21352 113.21352 Loop time of 38.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.176 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.815 | 37.815 | 37.815 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21751 | 0.21751 | 0.21751 | 0.0 | 0.57 Other | | 0.04084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564060 ave 564060 max 564060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564060 Ave neighs/atom = 141.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227649207898, Press = 2.42059223634285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 443000 -8961.375 -8961.375 -9126.5268 -9126.5268 319.49732 319.49732 92798.234 92798.234 113.21352 113.21352 444000 -8965.0861 -8965.0861 -9127.3838 -9127.3838 313.97591 313.97591 92817.264 92817.264 1231.5233 1231.5233 Loop time of 36.478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.133 hours/ns, 27.414 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088806 | 0.088806 | 0.088806 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24317 | 0.24317 | 0.24317 | 0.0 | 0.67 Other | | 0.02116 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7195 ave 7195 max 7195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564496 ave 564496 max 564496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564496 Ave neighs/atom = 141.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230415934765, Press = 2.5329445497033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 444000 -8965.0861 -8965.0861 -9127.3838 -9127.3838 313.97591 313.97591 92817.264 92817.264 1231.5233 1231.5233 445000 -8955.041 -8955.041 -9120.7751 -9120.7751 320.62382 320.62382 92822.924 92822.924 3009.6093 3009.6093 Loop time of 31.7615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.421 | 31.421 | 31.421 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049194 | 0.049194 | 0.049194 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26725 | 0.26725 | 0.26725 | 0.0 | 0.84 Other | | 0.02396 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564370 ave 564370 max 564370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564370 Ave neighs/atom = 141.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233600254844, Press = 2.4119826171043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 445000 -8955.041 -8955.041 -9120.7751 -9120.7751 320.62382 320.62382 92822.924 92822.924 3009.6093 3009.6093 446000 -8968.1231 -8968.1231 -9130.0361 -9130.0361 313.23174 313.23174 92888.577 92888.577 -142.75748 -142.75748 Loop time of 30.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.609 hours/ns, 32.266 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.73 | 30.73 | 30.73 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19352 | 0.19352 | 0.19352 | 0.0 | 0.62 Other | | 0.02092 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564178 ave 564178 max 564178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564178 Ave neighs/atom = 141.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238772860261, Press = 2.3865405260903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 446000 -8968.1231 -8968.1231 -9130.0361 -9130.0361 313.23174 313.23174 92888.577 92888.577 -142.75748 -142.75748 447000 -8962.4489 -8962.4489 -9123.5471 -9123.5471 311.65538 311.65538 92789.74 92789.74 855.31636 855.31636 Loop time of 31.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.562 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.41 | 31.41 | 31.41 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068815 | 0.068815 | 0.068815 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18338 | 0.18338 | 0.18338 | 0.0 | 0.58 Other | | 0.02108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563740 ave 563740 max 563740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563740 Ave neighs/atom = 140.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240979594094, Press = 2.38096757708538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 447000 -8962.4489 -8962.4489 -9123.5471 -9123.5471 311.65538 311.65538 92789.74 92789.74 855.31636 855.31636 448000 -8971.4475 -8971.4475 -9130.7509 -9130.7509 308.18339 308.18339 92906.463 92906.463 -2233.5037 -2233.5037 Loop time of 30.3215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.980 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.01 | 30.01 | 30.01 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048524 | 0.048524 | 0.048524 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22232 | 0.22232 | 0.22232 | 0.0 | 0.73 Other | | 0.04084 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564280 ave 564280 max 564280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564280 Ave neighs/atom = 141.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238732072997, Press = 2.35324525303083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 448000 -8971.4475 -8971.4475 -9130.7509 -9130.7509 308.18339 308.18339 92906.463 92906.463 -2233.5037 -2233.5037 449000 -8963.8243 -8963.8243 -9126.5894 -9126.5894 314.8801 314.8801 92818.4 92818.4 1968.6047 1968.6047 Loop time of 30.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.139 | 30.139 | 30.139 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068426 | 0.068426 | 0.068426 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25901 | 0.25901 | 0.25901 | 0.0 | 0.85 Other | | 0.02107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563650 ave 563650 max 563650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563650 Ave neighs/atom = 140.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235900030424, Press = 2.33793275712444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 449000 -8963.8243 -8963.8243 -9126.5894 -9126.5894 314.8801 314.8801 92818.4 92818.4 1968.6047 1968.6047 450000 -8960.4684 -8960.4684 -9122.6122 -9122.6122 313.67829 313.67829 92791.185 92791.185 2613.5882 2613.5882 Loop time of 33.5053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.307 hours/ns, 29.846 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.136 | 33.136 | 33.136 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068613 | 0.068613 | 0.068613 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27918 | 0.27918 | 0.27918 | 0.0 | 0.83 Other | | 0.02104 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564362 ave 564362 max 564362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564362 Ave neighs/atom = 141.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235288301303, Press = 2.42703274278475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 450000 -8960.4684 -8960.4684 -9122.6122 -9122.6122 313.67829 313.67829 92791.185 92791.185 2613.5882 2613.5882 451000 -8967.0471 -8967.0471 -9128.2886 -9128.2886 311.93253 311.93253 92814.769 92814.769 48.849012 48.849012 Loop time of 32.1145 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.921 hours/ns, 31.139 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.881 | 31.881 | 31.881 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048943 | 0.048943 | 0.048943 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.51 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564222 ave 564222 max 564222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564222 Ave neighs/atom = 141.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239626374209, Press = 2.41969955392843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 451000 -8967.0471 -8967.0471 -9128.2886 -9128.2886 311.93253 311.93253 92814.769 92814.769 48.849012 48.849012 452000 -8968.6525 -8968.6525 -9129.5108 -9129.5108 311.19138 311.19138 92762.794 92762.794 1129.4017 1129.4017 Loop time of 29.3742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.160 hours/ns, 34.043 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.081 | 29.081 | 29.081 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048806 | 0.048806 | 0.048806 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20322 | 0.20322 | 0.20322 | 0.0 | 0.69 Other | | 0.04095 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564110 ave 564110 max 564110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564110 Ave neighs/atom = 141.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240102835999, Press = 2.38627032584882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 452000 -8968.6525 -8968.6525 -9129.5108 -9129.5108 311.19138 311.19138 92762.794 92762.794 1129.4017 1129.4017 453000 -8962.9707 -8962.9707 -9127.1953 -9127.1953 317.70365 317.70365 92697.7 92697.7 5149.5005 5149.5005 Loop time of 34.6971 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.638 hours/ns, 28.821 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.284 | 34.284 | 34.284 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088327 | 0.088327 | 0.088327 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30375 | 0.30375 | 0.30375 | 0.0 | 0.88 Other | | 0.02066 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564616 ave 564616 max 564616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564616 Ave neighs/atom = 141.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242551758475, Press = 2.44143186129314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 453000 -8962.9707 -8962.9707 -9127.1953 -9127.1953 317.70365 317.70365 92697.7 92697.7 5149.5005 5149.5005 454000 -8964.0546 -8964.0546 -9126.1486 -9126.1486 313.58182 313.58182 92848.656 92848.656 -515.48898 -515.48898 Loop time of 36.7966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.221 hours/ns, 27.176 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.386 | 36.386 | 36.386 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068149 | 0.068149 | 0.068149 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28206 | 0.28206 | 0.28206 | 0.0 | 0.77 Other | | 0.06064 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565006 ave 565006 max 565006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565006 Ave neighs/atom = 141.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242291685107, Press = 2.34821046137631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 454000 -8964.0546 -8964.0546 -9126.1486 -9126.1486 313.58182 313.58182 92848.656 92848.656 -515.48898 -515.48898 455000 -8960.6161 -8960.6161 -9124.8214 -9124.8214 317.66625 317.66625 92852.552 92852.552 -1147.1946 -1147.1946 Loop time of 34.3374 on 1 procs for 1000 steps with 4000 atoms Performance: 2.516 ns/day, 9.538 hours/ns, 29.123 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.845 | 33.845 | 33.845 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32347 | 0.32347 | 0.32347 | 0.0 | 0.94 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7201 ave 7201 max 7201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563844 ave 563844 max 563844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563844 Ave neighs/atom = 140.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244569668283, Press = 2.31900637617159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 455000 -8960.6161 -8960.6161 -9124.8214 -9124.8214 317.66625 317.66625 92852.552 92852.552 -1147.1946 -1147.1946 456000 -8967.0526 -8967.0526 -9129.3717 -9129.3717 314.01747 314.01747 92855.971 92855.971 567.80942 567.80942 Loop time of 32.2837 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.975 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.9 | 31.9 | 31.9 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06947 | 0.06947 | 0.06947 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 0.82 Other | | 0.05087 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7191 ave 7191 max 7191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564134 ave 564134 max 564134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564134 Ave neighs/atom = 141.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246271615558, Press = 2.30845900427609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 456000 -8967.0526 -8967.0526 -9129.3717 -9129.3717 314.01747 314.01747 92855.971 92855.971 567.80942 567.80942 457000 -8958.3515 -8958.3515 -9121.558 -9121.558 315.734 315.734 92871.009 92871.009 1176.2112 1176.2112 Loop time of 36.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.008 hours/ns, 27.754 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.659 | 35.659 | 35.659 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047786 | 0.047786 | 0.047786 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28317 | 0.28317 | 0.28317 | 0.0 | 0.79 Other | | 0.04075 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564166 ave 564166 max 564166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564166 Ave neighs/atom = 141.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249560504275, Press = 2.38216939623291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 457000 -8958.3515 -8958.3515 -9121.558 -9121.558 315.734 315.734 92871.009 92871.009 1176.2112 1176.2112 458000 -8966.8036 -8966.8036 -9129.2715 -9129.2715 314.30518 314.30518 92896.585 92896.585 1008.5061 1008.5061 Loop time of 34.751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.653 hours/ns, 28.776 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.211 | 34.211 | 34.211 | 0.0 | 98.45 Neigh | 0.035337 | 0.035337 | 0.035337 | 0.0 | 0.10 Comm | 0.088553 | 0.088553 | 0.088553 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37503 | 0.37503 | 0.37503 | 0.0 | 1.08 Other | | 0.04102 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563594 ave 563594 max 563594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563594 Ave neighs/atom = 140.899 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.25154093209, Press = 2.38312444097567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 458000 -8966.8036 -8966.8036 -9129.2715 -9129.2715 314.30518 314.30518 92896.585 92896.585 1008.5061 1008.5061 459000 -8967.0718 -8967.0718 -9132.6679 -9132.6679 320.35684 320.35684 92909.503 92909.503 -282.54173 -282.54173 Loop time of 37.3271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.369 hours/ns, 26.790 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.912 | 36.912 | 36.912 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068426 | 0.068426 | 0.068426 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32534 | 0.32534 | 0.32534 | 0.0 | 0.87 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7198 ave 7198 max 7198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563930 ave 563930 max 563930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563930 Ave neighs/atom = 140.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253889534289, Press = 2.42120433607898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 459000 -8967.0718 -8967.0718 -9132.6679 -9132.6679 320.35684 320.35684 92909.503 92909.503 -282.54173 -282.54173 460000 -8962.5285 -8962.5285 -9128.6718 -9128.6718 321.41537 321.41537 92800.922 92800.922 2399.1952 2399.1952 Loop time of 36.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.376 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.035 | 36.035 | 36.035 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.36342 | 0.36342 | 0.36342 | 0.0 | 0.99 Other | | 0.02084 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7203 ave 7203 max 7203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563474 ave 563474 max 563474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563474 Ave neighs/atom = 140.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253931996356, Press = 2.35122057589701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 460000 -8962.5285 -8962.5285 -9128.6718 -9128.6718 321.41537 321.41537 92800.922 92800.922 2399.1952 2399.1952 461000 -8967.811 -8967.811 -9130.3556 -9130.3556 314.45356 314.45356 92832.529 92832.529 -459.84441 -459.84441 Loop time of 33.0463 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.180 hours/ns, 30.261 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.692 | 32.692 | 32.692 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088709 | 0.088709 | 0.088709 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22448 | 0.22448 | 0.22448 | 0.0 | 0.68 Other | | 0.04151 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7181 ave 7181 max 7181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564234 ave 564234 max 564234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564234 Ave neighs/atom = 141.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254555422423, Press = 2.38654786812745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 461000 -8967.811 -8967.811 -9130.3556 -9130.3556 314.45356 314.45356 92832.529 92832.529 -459.84441 -459.84441 462000 -8967.3602 -8967.3602 -9129.6928 -9129.6928 314.04338 314.04338 92878.676 92878.676 2539.2044 2539.2044 Loop time of 34.4773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.005 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.224 | 34.224 | 34.224 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04832 | 0.04832 | 0.04832 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.53 Other | | 0.02072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564148 ave 564148 max 564148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564148 Ave neighs/atom = 141.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249491671231, Press = 2.32205106470993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 462000 -8967.3602 -8967.3602 -9129.6928 -9129.6928 314.04338 314.04338 92878.676 92878.676 2539.2044 2539.2044 463000 -8970.315 -8970.315 -9131.0913 -9131.0913 311.03265 311.03265 92832.231 92832.231 2402.1448 2402.1448 Loop time of 33.8487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.543 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.556 | 33.556 | 33.556 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068317 | 0.068317 | 0.068317 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 0.60 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7216 ave 7216 max 7216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563664 ave 563664 max 563664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563664 Ave neighs/atom = 140.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250199439053, Press = 2.36924621025799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 463000 -8970.315 -8970.315 -9131.0913 -9131.0913 311.03265 311.03265 92832.231 92832.231 2402.1448 2402.1448 464000 -8970.7133 -8970.7133 -9133.3475 -9133.3475 314.62693 314.62693 92870.84 92870.84 -54.507354 -54.507354 Loop time of 34.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.520 ns/day, 9.522 hours/ns, 29.172 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.831 | 33.831 | 33.831 | 0.0 | 98.69 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.05 Comm | 0.048052 | 0.048052 | 0.048052 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32293 | 0.32293 | 0.32293 | 0.0 | 0.94 Other | | 0.06089 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563468 ave 563468 max 563468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563468 Ave neighs/atom = 140.867 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253282554577, Press = 2.26719600665712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 464000 -8970.7133 -8970.7133 -9133.3475 -9133.3475 314.62693 314.62693 92870.84 92870.84 -54.507354 -54.507354 465000 -8963.1305 -8963.1305 -9130.3156 -9130.3156 323.43096 323.43096 93020.598 93020.598 -843.42254 -843.42254 Loop time of 32.7551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.099 hours/ns, 30.530 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.427 | 32.427 | 32.427 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068277 | 0.068277 | 0.068277 | 0.0 | 0.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.23874 | 0.23874 | 0.23874 | 0.0 | 0.73 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563760 ave 563760 max 563760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563760 Ave neighs/atom = 140.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256967976876, Press = 2.33023984650601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 465000 -8963.1305 -8963.1305 -9130.3156 -9130.3156 323.43096 323.43096 93020.598 93020.598 -843.42254 -843.42254 466000 -8970.5591 -8970.5591 -9131.2171 -9131.2171 310.80369 310.80369 93003.027 93003.027 369.11059 369.11059 Loop time of 33.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.291 hours/ns, 29.897 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.156 | 33.156 | 33.156 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048188 | 0.048188 | 0.048188 | 0.0 | 0.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.67 Other | | 0.02099 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562656 ave 562656 max 562656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562656 Ave neighs/atom = 140.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25915812876, Press = 2.27195840232609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 466000 -8970.5591 -8970.5591 -9131.2171 -9131.2171 310.80369 310.80369 93003.027 93003.027 369.11059 369.11059 467000 -8975.1438 -8975.1438 -9135.6188 -9135.6188 310.44978 310.44978 92870.502 92870.502 4173.3363 4173.3363 Loop time of 28.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.025 hours/ns, 34.612 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.601 | 28.601 | 28.601 | 0.0 | 98.99 Neigh | 0.019112 | 0.019112 | 0.019112 | 0.0 | 0.07 Comm | 0.048716 | 0.048716 | 0.048716 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.70 Other | | 0.021 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562564 ave 562564 max 562564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562564 Ave neighs/atom = 140.641 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261451429356, Press = 2.23400256245926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 467000 -8975.1438 -8975.1438 -9135.6188 -9135.6188 310.44978 310.44978 92870.502 92870.502 4173.3363 4173.3363 468000 -8966.996 -8966.996 -9131.8367 -9131.8367 318.8956 318.8956 92929.924 92929.924 1412.8055 1412.8055 Loop time of 31.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.640 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.228 | 31.228 | 31.228 | 0.0 | 98.81 Neigh | 0.058593 | 0.058593 | 0.058593 | 0.0 | 0.19 Comm | 0.088765 | 0.088765 | 0.088765 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2087 | 0.2087 | 0.2087 | 0.0 | 0.66 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563022 ave 563022 max 563022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563022 Ave neighs/atom = 140.756 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.262983816643, Press = 2.31213484985557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 468000 -8966.996 -8966.996 -9131.8367 -9131.8367 318.8956 318.8956 92929.924 92929.924 1412.8055 1412.8055 469000 -8975.8282 -8975.8282 -9135.6381 -9135.6381 309.16314 309.16314 92981.848 92981.848 539.88223 539.88223 Loop time of 32.3162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.977 hours/ns, 30.944 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.868 | 31.868 | 31.868 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.94 Other | | 0.02144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563526 ave 563526 max 563526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563526 Ave neighs/atom = 140.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26370146143, Press = 2.29213406436139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 469000 -8975.8282 -8975.8282 -9135.6381 -9135.6381 309.16314 309.16314 92981.848 92981.848 539.88223 539.88223 470000 -8972.569 -8972.569 -9137.2337 -9137.2337 318.555 318.555 92990.701 92990.701 476.47944 476.47944 Loop time of 39.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.732 | 38.732 | 38.732 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068379 | 0.068379 | 0.068379 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 0.67 Other | | 0.05455 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7177 ave 7177 max 7177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563098 ave 563098 max 563098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563098 Ave neighs/atom = 140.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260190065197, Press = 2.26037375414163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 470000 -8972.569 -8972.569 -9137.2337 -9137.2337 318.555 318.555 92990.701 92990.701 476.47944 476.47944 471000 -8974.6198 -8974.6198 -9138.4558 -9138.4558 316.95197 316.95197 93092.976 93092.976 -1455.3778 -1455.3778 Loop time of 42.753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.876 hours/ns, 23.390 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.245 | 42.245 | 42.245 | 0.0 | 98.81 Neigh | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.09 Comm | 0.046829 | 0.046829 | 0.046829 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.89 Other | | 0.04036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562482 ave 562482 max 562482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562482 Ave neighs/atom = 140.62 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261214554094, Press = 2.24865656079527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 471000 -8974.6198 -8974.6198 -9138.4558 -9138.4558 316.95197 316.95197 93092.976 93092.976 -1455.3778 -1455.3778 472000 -8969.3511 -8969.3511 -9131.0085 -9131.0085 312.73719 312.73719 93098.299 93098.299 1071.1802 1071.1802 Loop time of 42.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.242 | 42.242 | 42.242 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14661 | 0.14661 | 0.14661 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29318 | 0.29318 | 0.29318 | 0.0 | 0.69 Other | | 0.06059 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562584 ave 562584 max 562584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562584 Ave neighs/atom = 140.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262853115889, Press = 2.27621529181831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 472000 -8969.3511 -8969.3511 -9131.0085 -9131.0085 312.73719 312.73719 93098.299 93098.299 1071.1802 1071.1802 473000 -8978.8207 -8978.8207 -9138.5125 -9138.5125 308.93455 308.93455 93080.641 93080.641 1540.6527 1540.6527 Loop time of 42.9655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.935 hours/ns, 23.274 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.324 | 42.324 | 42.324 | 0.0 | 98.51 Neigh | 0.051995 | 0.051995 | 0.051995 | 0.0 | 0.12 Comm | 0.087376 | 0.087376 | 0.087376 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46204 | 0.46204 | 0.46204 | 0.0 | 1.08 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562314 ave 562314 max 562314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562314 Ave neighs/atom = 140.578 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264462137609, Press = 2.26954535918535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 473000 -8978.8207 -8978.8207 -9138.5125 -9138.5125 308.93455 308.93455 93080.641 93080.641 1540.6527 1540.6527 474000 -8973.0624 -8973.0624 -9135.5396 -9135.5396 314.3231 314.3231 93017.326 93017.326 -1081.1145 -1081.1145 Loop time of 42.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.012 ns/day, 11.927 hours/ns, 23.290 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.526 | 42.526 | 42.526 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046962 | 0.046962 | 0.046962 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32254 | 0.32254 | 0.32254 | 0.0 | 0.75 Other | | 0.0406 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562580 ave 562580 max 562580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562580 Ave neighs/atom = 140.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267417538067, Press = 2.23170217998558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 474000 -8973.0624 -8973.0624 -9135.5396 -9135.5396 314.3231 314.3231 93017.326 93017.326 -1081.1145 -1081.1145 475000 -8980.9827 -8980.9827 -9141.9271 -9141.9271 311.35785 311.35785 93002.005 93002.005 2760.3259 2760.3259 Loop time of 40.7128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.284 | 40.284 | 40.284 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086804 | 0.086804 | 0.086804 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.79 Other | | 0.0205 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7170 ave 7170 max 7170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562854 ave 562854 max 562854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562854 Ave neighs/atom = 140.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26859111912, Press = 2.26917964621749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 475000 -8980.9827 -8980.9827 -9141.9271 -9141.9271 311.35785 311.35785 93002.005 93002.005 2760.3259 2760.3259 476000 -8975.3106 -8975.3106 -9139.0824 -9139.0824 316.82775 316.82775 93087.833 93087.833 249.02361 249.02361 Loop time of 42.5188 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.811 hours/ns, 23.519 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.093 | 42.093 | 42.093 | 0.0 | 99.00 Neigh | 0.034158 | 0.034158 | 0.034158 | 0.0 | 0.08 Comm | 0.067676 | 0.067676 | 0.067676 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30297 | 0.30297 | 0.30297 | 0.0 | 0.71 Other | | 0.0206 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563076 ave 563076 max 563076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563076 Ave neighs/atom = 140.769 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.271111211731, Press = 2.27998505106859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 476000 -8975.3106 -8975.3106 -9139.0824 -9139.0824 316.82775 316.82775 93087.833 93087.833 249.02361 249.02361 477000 -8981.3845 -8981.3845 -9142.7253 -9142.7253 312.1247 312.1247 93092.033 93092.033 -726.79854 -726.79854 Loop time of 37.7432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.484 hours/ns, 26.495 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.314 | 37.314 | 37.314 | 0.0 | 98.86 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.10 Comm | 0.067109 | 0.067109 | 0.067109 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26308 | 0.26308 | 0.26308 | 0.0 | 0.70 Other | | 0.06055 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562552 ave 562552 max 562552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562552 Ave neighs/atom = 140.638 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271429408915, Press = 2.19583734324708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 477000 -8981.3845 -8981.3845 -9142.7253 -9142.7253 312.1247 312.1247 93092.033 93092.033 -726.79854 -726.79854 478000 -8986.8406 -8986.8406 -9145.1913 -9145.1913 306.34016 306.34016 93072.513 93072.513 949.63784 949.63784 Loop time of 45.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.565 hours/ns, 22.107 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.791 | 44.791 | 44.791 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087137 | 0.087137 | 0.087137 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33466 | 0.33466 | 0.33466 | 0.0 | 0.74 Other | | 0.0206 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7187 ave 7187 max 7187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562602 ave 562602 max 562602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562602 Ave neighs/atom = 140.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.269812935032, Press = 2.25789809842573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 478000 -8986.8406 -8986.8406 -9145.1913 -9145.1913 306.34016 306.34016 93072.513 93072.513 949.63784 949.63784 479000 -8979.3698 -8979.3698 -9142.1408 -9142.1408 314.89166 314.89166 93085.938 93085.938 893.46693 893.46693 Loop time of 44.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.361 hours/ns, 22.472 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.023 | 44.023 | 44.023 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27939 | 0.27939 | 0.27939 | 0.0 | 0.63 Other | | 0.07048 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562744 ave 562744 max 562744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562744 Ave neighs/atom = 140.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266827265828, Press = 2.21926326576011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 479000 -8979.3698 -8979.3698 -9142.1408 -9142.1408 314.89166 314.89166 93085.938 93085.938 893.46693 893.46693 480000 -8981.0753 -8981.0753 -9141.6285 -9141.6285 310.6011 310.6011 93066.892 93066.892 134.47578 134.47578 Loop time of 42.73 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.869 hours/ns, 23.403 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.114 | 42.114 | 42.114 | 0.0 | 98.56 Neigh | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.09 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41039 | 0.41039 | 0.41039 | 0.0 | 0.96 Other | | 0.02007 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562324 ave 562324 max 562324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562324 Ave neighs/atom = 140.581 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.265291523882, Press = 2.26335653615263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 480000 -8981.0753 -8981.0753 -9141.6285 -9141.6285 310.6011 310.6011 93066.892 93066.892 134.47578 134.47578 481000 -8976.3692 -8976.3692 -9143.3768 -9143.3768 323.08758 323.08758 93209.454 93209.454 -1121.9421 -1121.9421 Loop time of 42.7953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.888 hours/ns, 23.367 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.398 | 42.398 | 42.398 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12699 | 0.12699 | 0.12699 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23022 | 0.23022 | 0.23022 | 0.0 | 0.54 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562640 ave 562640 max 562640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562640 Ave neighs/atom = 140.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.26852482008, Press = 2.1964740224767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 481000 -8976.3692 -8976.3692 -9143.3768 -9143.3768 323.08758 323.08758 93209.454 93209.454 -1121.9421 -1121.9421 482000 -8980.8192 -8980.8192 -9144.2022 -9144.2022 316.07562 316.07562 93081.982 93081.982 3372.7205 3372.7205 Loop time of 43.3476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.041 hours/ns, 23.069 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.013 | 43.013 | 43.013 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066099 | 0.066099 | 0.066099 | 0.0 | 0.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.24838 | 0.24838 | 0.24838 | 0.0 | 0.57 Other | | 0.02011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561960 ave 561960 max 561960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561960 Ave neighs/atom = 140.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266851830049, Press = 2.20251246495352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 482000 -8980.8192 -8980.8192 -9144.2022 -9144.2022 316.07562 316.07562 93081.982 93081.982 3372.7205 3372.7205 483000 -8980.5065 -8980.5065 -9142.9416 -9142.9416 314.24174 314.24174 93098.995 93098.995 1750.692 1750.692 Loop time of 49.7198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.113 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.203 | 49.203 | 49.203 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.27 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.3196 | 0.3196 | 0.3196 | 0.0 | 0.64 Other | | 0.06114 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562686 ave 562686 max 562686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562686 Ave neighs/atom = 140.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264671685578, Press = 2.20569695232317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 483000 -8980.5065 -8980.5065 -9142.9416 -9142.9416 314.24174 314.24174 93098.995 93098.995 1750.692 1750.692 484000 -8981.7896 -8981.7896 -9142.1625 -9142.1625 310.25214 310.25214 93143.174 93143.174 -2562.4349 -2562.4349 Loop time of 48.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.453 hours/ns, 20.649 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.745 | 47.745 | 47.745 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45713 | 0.45713 | 0.45713 | 0.0 | 0.94 Other | | 0.06041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562370 ave 562370 max 562370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562370 Ave neighs/atom = 140.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260554415187, Press = 2.19399794562086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 484000 -8981.7896 -8981.7896 -9142.1625 -9142.1625 310.25214 310.25214 93143.174 93143.174 -2562.4349 -2562.4349 485000 -8985.7629 -8985.7629 -9147.5679 -9147.5679 313.02259 313.02259 93184.714 93184.714 -1289.7767 -1289.7767 Loop time of 49.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.721 hours/ns, 20.245 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.897 | 48.897 | 48.897 | 0.0 | 98.99 Neigh | 0.037442 | 0.037442 | 0.037442 | 0.0 | 0.08 Comm | 0.045869 | 0.045869 | 0.045869 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35362 | 0.35362 | 0.35362 | 0.0 | 0.72 Other | | 0.06021 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7192 ave 7192 max 7192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562880 ave 562880 max 562880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562880 Ave neighs/atom = 140.72 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259686839797, Press = 2.20095308289228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 485000 -8985.7629 -8985.7629 -9147.5679 -9147.5679 313.02259 313.02259 93184.714 93184.714 -1289.7767 -1289.7767 486000 -8978.2302 -8978.2302 -9143.0753 -9143.0753 318.90397 318.90397 93112.526 93112.526 -2447.4657 -2447.4657 Loop time of 48.5741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.493 hours/ns, 20.587 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.034 | 48.034 | 48.034 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065876 | 0.065876 | 0.065876 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41438 | 0.41438 | 0.41438 | 0.0 | 0.85 Other | | 0.06019 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562292 ave 562292 max 562292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562292 Ave neighs/atom = 140.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259319669497, Press = 2.19634271829252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 486000 -8978.2302 -8978.2302 -9143.0753 -9143.0753 318.90397 318.90397 93112.526 93112.526 -2447.4657 -2447.4657 487000 -8980.1502 -8980.1502 -9144.3741 -9144.3741 317.70234 317.70234 93239.895 93239.895 1773.5827 1773.5827 Loop time of 49.5722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.770 hours/ns, 20.173 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.985 | 48.985 | 48.985 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33961 | 0.33961 | 0.33961 | 0.0 | 0.69 Other | | 0.0604 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562830 ave 562830 max 562830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562830 Ave neighs/atom = 140.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258570936513, Press = 2.22841833244116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 487000 -8980.1502 -8980.1502 -9144.3741 -9144.3741 317.70234 317.70234 93239.895 93239.895 1773.5827 1773.5827 488000 -8986.5229 -8986.5229 -9147.8878 -9147.8878 312.1713 312.1713 93330.345 93330.345 -3380.8566 -3380.8566 Loop time of 47.48 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.189 hours/ns, 21.062 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.995 | 46.995 | 46.995 | 0.0 | 98.98 Neigh | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.04 Comm | 0.086007 | 0.086007 | 0.086007 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32016 | 0.32016 | 0.32016 | 0.0 | 0.67 Other | | 0.0603 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562230 ave 562230 max 562230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562230 Ave neighs/atom = 140.558 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254717699934, Press = 2.17005757043706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 488000 -8986.5229 -8986.5229 -9147.8878 -9147.8878 312.1713 312.1713 93330.345 93330.345 -3380.8566 -3380.8566 489000 -8981.3431 -8981.3431 -9143.3113 -9143.3113 313.33851 313.33851 93149.277 93149.277 1310.1583 1310.1583 Loop time of 46.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.810 hours/ns, 21.684 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.63 | 45.63 | 45.63 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35986 | 0.35986 | 0.35986 | 0.0 | 0.78 Other | | 0.02044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561108 ave 561108 max 561108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561108 Ave neighs/atom = 140.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.256448816097, Press = 2.21191566929893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 489000 -8981.3431 -8981.3431 -9143.3113 -9143.3113 313.33851 313.33851 93149.277 93149.277 1310.1583 1310.1583 490000 -8985.2747 -8985.2747 -9145.8959 -9145.8959 310.73257 310.73257 93174.173 93174.173 414.6872 414.6872 Loop time of 46.5255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.924 hours/ns, 21.494 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.939 | 45.939 | 45.939 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086323 | 0.086323 | 0.086323 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45994 | 0.45994 | 0.45994 | 0.0 | 0.99 Other | | 0.04025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7193 ave 7193 max 7193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562450 ave 562450 max 562450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562450 Ave neighs/atom = 140.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260211921354, Press = 2.10280409077988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 490000 -8985.2747 -8985.2747 -9145.8959 -9145.8959 310.73257 310.73257 93174.173 93174.173 414.6872 414.6872 491000 -8980.0952 -8980.0952 -9142.2248 -9142.2248 313.65057 313.65057 93200.553 93200.553 1108.4403 1108.4403 Loop time of 43.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.044 hours/ns, 23.063 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.92 | 42.92 | 42.92 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066339 | 0.066339 | 0.066339 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 0.76 Other | | 0.04142 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562006 ave 562006 max 562006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562006 Ave neighs/atom = 140.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260817297346, Press = 2.17416707237118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 491000 -8980.0952 -8980.0952 -9142.2248 -9142.2248 313.65057 313.65057 93200.553 93200.553 1108.4403 1108.4403 492000 -8987.8609 -8987.8609 -9149.1808 -9149.1808 312.08437 312.08437 93163.229 93163.229 -507.51554 -507.51554 Loop time of 42.1081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.697 hours/ns, 23.748 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.661 | 41.661 | 41.661 | 0.0 | 98.94 Neigh | 0.038978 | 0.038978 | 0.038978 | 0.0 | 0.09 Comm | 0.086535 | 0.086535 | 0.086535 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3015 | 0.3015 | 0.3015 | 0.0 | 0.72 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561902 ave 561902 max 561902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561902 Ave neighs/atom = 140.476 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.257132173465, Press = 2.18868370475661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 492000 -8987.8609 -8987.8609 -9149.1808 -9149.1808 312.08437 312.08437 93163.229 93163.229 -507.51554 -507.51554 493000 -8985.5774 -8985.5774 -9146.4942 -9146.4942 311.30436 311.30436 93217.226 93217.226 325.43368 325.43368 Loop time of 38.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.785 hours/ns, 25.756 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.439 | 38.439 | 38.439 | 0.0 | 99.00 Neigh | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.10 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26087 | 0.26087 | 0.26087 | 0.0 | 0.67 Other | | 0.04036 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562108 ave 562108 max 562108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562108 Ave neighs/atom = 140.527 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.255292290469, Press = 2.22559996055585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 493000 -8985.5774 -8985.5774 -9146.4942 -9146.4942 311.30436 311.30436 93217.226 93217.226 325.43368 325.43368 494000 -8982.9576 -8982.9576 -9144.3298 -9144.3298 312.18534 312.18534 93320.67 93320.67 -1605.8307 -1605.8307 Loop time of 36.9702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.269 hours/ns, 27.049 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.642 | 36.642 | 36.642 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066699 | 0.066699 | 0.066699 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2408 | 0.2408 | 0.2408 | 0.0 | 0.65 Other | | 0.02046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561744 ave 561744 max 561744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561744 Ave neighs/atom = 140.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255360386956, Press = 2.09266801410776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 494000 -8982.9576 -8982.9576 -9144.3298 -9144.3298 312.18534 312.18534 93320.67 93320.67 -1605.8307 -1605.8307 495000 -8989.2899 -8989.2899 -9150.6111 -9150.6111 312.0867 312.0867 93247.893 93247.893 992.81887 992.81887 Loop time of 39.697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.027 hours/ns, 25.191 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.328 | 39.328 | 39.328 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086356 | 0.086356 | 0.086356 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 0.66 Other | | 0.0203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7175 ave 7175 max 7175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561216 ave 561216 max 561216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561216 Ave neighs/atom = 140.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256450839402, Press = 2.16599208022904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 495000 -8989.2899 -8989.2899 -9150.6111 -9150.6111 312.0867 312.0867 93247.893 93247.893 992.81887 992.81887 496000 -8988.9592 -8988.9592 -9147.8298 -9147.8298 307.34592 307.34592 93373.611 93373.611 216.61529 216.61529 Loop time of 41.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.542 hours/ns, 24.066 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.164 | 41.164 | 41.164 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046935 | 0.046935 | 0.046935 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30024 | 0.30024 | 0.30024 | 0.0 | 0.72 Other | | 0.04052 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561680 ave 561680 max 561680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561680 Ave neighs/atom = 140.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258981722649, Press = 2.17450873492689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 496000 -8988.9592 -8988.9592 -9147.8298 -9147.8298 307.34592 307.34592 93373.611 93373.611 216.61529 216.61529 497000 -8987.2224 -8987.2224 -9150.0443 -9150.0443 314.99007 314.99007 93409.589 93409.589 -2468.3716 -2468.3716 Loop time of 31.8401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.844 hours/ns, 31.407 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.506 | 31.506 | 31.506 | 0.0 | 98.95 Neigh | 0.017378 | 0.017378 | 0.017378 | 0.0 | 0.05 Comm | 0.076936 | 0.076936 | 0.076936 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21961 | 0.21961 | 0.21961 | 0.0 | 0.69 Other | | 0.02055 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561508 ave 561508 max 561508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561508 Ave neighs/atom = 140.377 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259970488554, Press = 2.07827428026861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 497000 -8987.2224 -8987.2224 -9150.0443 -9150.0443 314.99007 314.99007 93409.589 93409.589 -2468.3716 -2468.3716 498000 -8988.8915 -8988.8915 -9148.0528 -9148.0528 307.90834 307.90834 93362.768 93362.768 -1848.7112 -1848.7112 Loop time of 34.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.333 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.699 | 33.699 | 33.699 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11131 | 0.11131 | 0.11131 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24029 | 0.24029 | 0.24029 | 0.0 | 0.70 Other | | 0.04038 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560782 ave 560782 max 560782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560782 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258505723153, Press = 2.17073687503041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 498000 -8988.8915 -8988.8915 -9148.0528 -9148.0528 307.90834 307.90834 93362.768 93362.768 -1848.7112 -1848.7112 499000 -8990.0545 -8990.0545 -9152.7439 -9152.7439 314.73367 314.73367 93317.009 93317.009 376.54137 376.54137 Loop time of 30.8359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.430 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.459 | 30.459 | 30.459 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066915 | 0.066915 | 0.066915 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28923 | 0.28923 | 0.28923 | 0.0 | 0.94 Other | | 0.02039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560860 ave 560860 max 560860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560860 Ave neighs/atom = 140.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258278508983, Press = 2.11173754029543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 499000 -8990.0545 -8990.0545 -9152.7439 -9152.7439 314.73367 314.73367 93317.009 93317.009 376.54137 376.54137 500000 -8987.046 -8987.046 -9149.9661 -9149.9661 315.17988 315.17988 93386.918 93386.918 44.621911 44.621911 Loop time of 31.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.532 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.426 | 31.426 | 31.426 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046546 | 0.046546 | 0.046546 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 0.70 Other | | 0.02016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561302 ave 561302 max 561302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561302 Ave neighs/atom = 140.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255334852572, Press = 2.13564494514405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 500000 -8987.046 -8987.046 -9149.9661 -9149.9661 315.17988 315.17988 93386.918 93386.918 44.621911 44.621911 501000 -8985.3763 -8985.3763 -9147.946 -9147.946 314.50202 314.50202 93342.059 93342.059 2453.6809 2453.6809 Loop time of 32.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.127 hours/ns, 30.436 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.588 | 32.588 | 32.588 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047298 | 0.047298 | 0.047298 | 0.0 | 0.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.19993 | 0.19993 | 0.19993 | 0.0 | 0.61 Other | | 0.02027 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560868 ave 560868 max 560868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560868 Ave neighs/atom = 140.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254593329884, Press = 2.08458281077392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 501000 -8985.3763 -8985.3763 -9147.946 -9147.946 314.50202 314.50202 93342.059 93342.059 2453.6809 2453.6809 502000 -8988.5458 -8988.5458 -9149.289 -9149.289 310.96846 310.96846 93459.768 93459.768 2062.4656 2062.4656 Loop time of 30.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.344 hours/ns, 33.292 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.768 | 29.768 | 29.768 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067192 | 0.067192 | 0.067192 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.60 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560832 ave 560832 max 560832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560832 Ave neighs/atom = 140.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.252911588956, Press = 2.13582206393443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 502000 -8988.5458 -8988.5458 -9149.289 -9149.289 310.96846 310.96846 93459.768 93459.768 2062.4656 2062.4656 503000 -8983.4725 -8983.4725 -9146.1253 -9146.1253 314.66282 314.66282 93547.622 93547.622 -622.66976 -622.66976 Loop time of 31.819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.839 hours/ns, 31.428 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067513 | 0.067513 | 0.067513 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22201 | 0.22201 | 0.22201 | 0.0 | 0.70 Other | | 0.0407 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560174 ave 560174 max 560174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560174 Ave neighs/atom = 140.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25869409928, Press = 2.09521835151743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 503000 -8983.4725 -8983.4725 -9146.1253 -9146.1253 314.66282 314.66282 93547.622 93547.622 -622.66976 -622.66976 504000 -8988.6286 -8988.6286 -9152.1712 -9152.1712 316.3843 316.3843 93441.603 93441.603 -788.34553 -788.34553 Loop time of 27.6354 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.677 hours/ns, 36.185 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.258 | 27.258 | 27.258 | 0.0 | 98.63 Neigh | 0.038824 | 0.038824 | 0.038824 | 0.0 | 0.14 Comm | 0.047162 | 0.047162 | 0.047162 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25092 | 0.25092 | 0.25092 | 0.0 | 0.91 Other | | 0.04041 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560288 ave 560288 max 560288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560288 Ave neighs/atom = 140.072 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25902300964, Press = 2.09531762086741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 504000 -8988.6286 -8988.6286 -9152.1712 -9152.1712 316.3843 316.3843 93441.603 93441.603 -788.34553 -788.34553 505000 -8990.0879 -8990.0879 -9149.4489 -9149.4489 308.29461 308.29461 93561.035 93561.035 -4286.5178 -4286.5178 Loop time of 28.8083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.52 | 28.52 | 28.52 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067322 | 0.067322 | 0.067322 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20077 | 0.20077 | 0.20077 | 0.0 | 0.70 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560368 ave 560368 max 560368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560368 Ave neighs/atom = 140.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.264308481048, Press = 2.09413134787833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 505000 -8990.0879 -8990.0879 -9149.4489 -9149.4489 308.29461 308.29461 93561.035 93561.035 -4286.5178 -4286.5178 506000 -8991.2167 -8991.2167 -9150.4679 -9150.4679 308.08225 308.08225 93526.455 93526.455 1089.373 1089.373 Loop time of 35.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.738 hours/ns, 28.526 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.686 | 34.686 | 34.686 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.69 Other | | 0.06066 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559550 ave 559550 max 559550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559550 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2638665323, Press = 2.17271610175263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 506000 -8991.2167 -8991.2167 -9150.4679 -9150.4679 308.08225 308.08225 93526.455 93526.455 1089.373 1089.373 507000 -8996.9894 -8996.9894 -9154.8863 -9154.8863 305.46225 305.46225 93461.142 93461.142 509.71948 509.71948 Loop time of 35.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.467 ns/day, 9.729 hours/ns, 28.552 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.695 | 34.695 | 34.695 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066443 | 0.066443 | 0.066443 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24144 | 0.24144 | 0.24144 | 0.0 | 0.69 Other | | 0.02044 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560276 ave 560276 max 560276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560276 Ave neighs/atom = 140.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.263145083688, Press = 2.07380385140538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 507000 -8996.9894 -8996.9894 -9154.8863 -9154.8863 305.46225 305.46225 93461.142 93461.142 509.71948 509.71948 508000 -8991.4851 -8991.4851 -9154.1666 -9154.1666 314.71846 314.71846 93456.959 93456.959 2090.3943 2090.3943 Loop time of 37.1164 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067601 | 0.067601 | 0.067601 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30153 | 0.30153 | 0.30153 | 0.0 | 0.81 Other | | 0.0205 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560190 ave 560190 max 560190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560190 Ave neighs/atom = 140.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.257600921995, Press = 2.08281199131621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 508000 -8991.4851 -8991.4851 -9154.1666 -9154.1666 314.71846 314.71846 93456.959 93456.959 2090.3943 2090.3943 509000 -8993.0354 -8993.0354 -9152.0607 -9152.0607 307.64516 307.64516 93513.712 93513.712 -1366.9375 -1366.9375 Loop time of 34.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.700 hours/ns, 28.637 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.61 | 34.61 | 34.61 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067278 | 0.067278 | 0.067278 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22125 | 0.22125 | 0.22125 | 0.0 | 0.63 Other | | 0.02082 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560270 ave 560270 max 560270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560270 Ave neighs/atom = 140.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255408480676, Press = 2.08512113315497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 509000 -8993.0354 -8993.0354 -9152.0607 -9152.0607 307.64516 307.64516 93513.712 93513.712 -1366.9375 -1366.9375 510000 -8987.6018 -8987.6018 -9153.0925 -9153.0925 320.15309 320.15309 93477.015 93477.015 3505.784 3505.784 Loop time of 33.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.380 hours/ns, 29.613 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.359 | 33.359 | 33.359 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086968 | 0.086968 | 0.086968 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30159 | 0.30159 | 0.30159 | 0.0 | 0.89 Other | | 0.02053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560022 ave 560022 max 560022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560022 Ave neighs/atom = 140.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253325967136, Press = 2.10055878017841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 510000 -8987.6018 -8987.6018 -9153.0925 -9153.0925 320.15309 320.15309 93477.015 93477.015 3505.784 3505.784 511000 -8994.6152 -8994.6152 -9156.2338 -9156.2338 312.66219 312.66219 93463.551 93463.551 2168.5323 2168.5323 Loop time of 35.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.464 ns/day, 9.739 hours/ns, 28.523 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.73 | 34.73 | 34.73 | 0.0 | 99.06 Neigh | 0.016982 | 0.016982 | 0.016982 | 0.0 | 0.05 Comm | 0.047451 | 0.047451 | 0.047451 | 0.0 | 0.14 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24362 | 0.24362 | 0.24362 | 0.0 | 0.69 Other | | 0.02063 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559268 ave 559268 max 559268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559268 Ave neighs/atom = 139.817 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254604478605, Press = 2.12480389599904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 511000 -8994.6152 -8994.6152 -9156.2338 -9156.2338 312.66219 312.66219 93463.551 93463.551 2168.5323 2168.5323 512000 -8990.6011 -8990.6011 -9155.211 -9155.211 318.44897 318.44897 93553.417 93553.417 -675.35161 -675.35161 Loop time of 35.6009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.889 hours/ns, 28.089 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.248 | 35.248 | 35.248 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047713 | 0.047713 | 0.047713 | 0.0 | 0.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 0.74 Other | | 0.04097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560320 ave 560320 max 560320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560320 Ave neighs/atom = 140.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252194415331, Press = 2.06884437651781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 512000 -8990.6011 -8990.6011 -9155.211 -9155.211 318.44897 318.44897 93553.417 93553.417 -675.35161 -675.35161 513000 -8998.0077 -8998.0077 -9157.0515 -9157.0515 307.68108 307.68108 93544.409 93544.409 1351.3328 1351.3328 Loop time of 36.1733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.048 hours/ns, 27.645 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.592 | 35.592 | 35.592 | 0.0 | 98.39 Neigh | 0.038737 | 0.038737 | 0.038737 | 0.0 | 0.11 Comm | 0.088391 | 0.088391 | 0.088391 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4333 | 0.4333 | 0.4333 | 0.0 | 1.20 Other | | 0.02073 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559700 ave 559700 max 559700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559700 Ave neighs/atom = 139.925 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.251393957036, Press = 2.06020702192915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 513000 -8998.0077 -8998.0077 -9157.0515 -9157.0515 307.68108 307.68108 93544.409 93544.409 1351.3328 1351.3328 514000 -8995.4075 -8995.4075 -9154.4115 -9154.4115 307.60419 307.60419 93580.96 93580.96 -2082.5246 -2082.5246 Loop time of 30.998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.611 hours/ns, 32.260 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.685 | 30.685 | 30.685 | 0.0 | 98.99 Neigh | 0.019012 | 0.019012 | 0.019012 | 0.0 | 0.06 Comm | 0.088037 | 0.088037 | 0.088037 | 0.0 | 0.28 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.60 Other | | 0.02064 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558940 ave 558940 max 558940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558940 Ave neighs/atom = 139.735 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253193546087, Press = 2.00687641710027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 514000 -8995.4075 -8995.4075 -9154.4115 -9154.4115 307.60419 307.60419 93580.96 93580.96 -2082.5246 -2082.5246 515000 -8989.9994 -8989.9994 -9151.6012 -9151.6012 312.62975 312.62975 93510.729 93510.729 2249.5094 2249.5094 Loop time of 38.8568 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.794 hours/ns, 25.736 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.286 | 38.286 | 38.286 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087595 | 0.087595 | 0.087595 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 1.04 Other | | 0.08067 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559776 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255742888986, Press = 2.08614595816121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 515000 -8989.9994 -8989.9994 -9151.6012 -9151.6012 312.62975 312.62975 93510.729 93510.729 2249.5094 2249.5094 516000 -8997.4464 -8997.4464 -9158.0644 -9158.0644 310.7265 310.7265 93608.166 93608.166 -139.48051 -139.48051 Loop time of 36.4367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.121 hours/ns, 27.445 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.038 | 36.038 | 36.038 | 0.0 | 98.90 Neigh | 0.048671 | 0.048671 | 0.048671 | 0.0 | 0.13 Comm | 0.06798 | 0.06798 | 0.06798 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24202 | 0.24202 | 0.24202 | 0.0 | 0.66 Other | | 0.04031 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559958 ave 559958 max 559958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559958 Ave neighs/atom = 139.989 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254739731083, Press = 2.10740778794665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 516000 -8997.4464 -8997.4464 -9158.0644 -9158.0644 310.7265 310.7265 93608.166 93608.166 -139.48051 -139.48051 517000 -8994.4836 -8994.4836 -9155.4893 -9155.4893 311.47634 311.47634 93574.601 93574.601 2294.4689 2294.4689 Loop time of 38.341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.650 hours/ns, 26.082 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.998 | 37.998 | 37.998 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087478 | 0.087478 | 0.087478 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23514 | 0.23514 | 0.23514 | 0.0 | 0.61 Other | | 0.02063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559274 ave 559274 max 559274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559274 Ave neighs/atom = 139.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25331201197, Press = 2.12275739931867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 517000 -8994.4836 -8994.4836 -9155.4893 -9155.4893 311.47634 311.47634 93574.601 93574.601 2294.4689 2294.4689 518000 -8996.4149 -8996.4149 -9156.9454 -9156.9454 310.55705 310.55705 93694.805 93694.805 -2795.1904 -2795.1904 Loop time of 38.5523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.241 ns/day, 10.709 hours/ns, 25.939 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.172 | 38.172 | 38.172 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067759 | 0.067759 | 0.067759 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29209 | 0.29209 | 0.29209 | 0.0 | 0.76 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559592 ave 559592 max 559592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559592 Ave neighs/atom = 139.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248455348083, Press = 2.02558491250715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 518000 -8996.4149 -8996.4149 -9156.9454 -9156.9454 310.55705 310.55705 93694.805 93694.805 -2795.1904 -2795.1904 519000 -8997.3189 -8997.3189 -9156.6657 -9156.6657 308.26707 308.26707 93644.087 93644.087 -1424.9443 -1424.9443 Loop time of 53.8276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.952 hours/ns, 18.578 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.133 | 53.133 | 53.133 | 0.0 | 98.71 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.07 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50358 | 0.50358 | 0.50358 | 0.0 | 0.94 Other | | 0.02103 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558950 ave 558950 max 558950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558950 Ave neighs/atom = 139.738 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247235547438, Press = 2.10976009715275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 519000 -8997.3189 -8997.3189 -9156.6657 -9156.6657 308.26707 308.26707 93644.087 93644.087 -1424.9443 -1424.9443 520000 -8997.5752 -8997.5752 -9159.0518 -9159.0518 312.38753 312.38753 93661.98 93661.98 404.37041 404.37041 Loop time of 50.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.114 hours/ns, 19.681 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.246 | 50.246 | 50.246 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37599 | 0.37599 | 0.37599 | 0.0 | 0.74 Other | | 0.06099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559578 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242567842423, Press = 2.07300337247227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 520000 -8997.5752 -8997.5752 -9159.0518 -9159.0518 312.38753 312.38753 93661.98 93661.98 404.37041 404.37041 521000 -8999.7707 -8999.7707 -9157.9747 -9157.9747 306.05652 306.05652 93620.903 93620.903 2355.7002 2355.7002 Loop time of 50.5187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.033 hours/ns, 19.795 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.005 | 50.005 | 50.005 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087697 | 0.087697 | 0.087697 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34534 | 0.34534 | 0.34534 | 0.0 | 0.68 Other | | 0.08079 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559044 ave 559044 max 559044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559044 Ave neighs/atom = 139.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241889063709, Press = 2.05439770744294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 521000 -8999.7707 -8999.7707 -9157.9747 -9157.9747 306.05652 306.05652 93620.903 93620.903 2355.7002 2355.7002 522000 -8996.4498 -8996.4498 -9157.7192 -9157.7192 311.9867 311.9867 93668.163 93668.163 -494.60804 -494.60804 Loop time of 48.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.399 hours/ns, 20.731 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.738 | 47.738 | 47.738 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093681 | 0.093681 | 0.093681 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36473 | 0.36473 | 0.36473 | 0.0 | 0.76 Other | | 0.04084 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238038638826, Press = 2.03897333003239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 522000 -8996.4498 -8996.4498 -9157.7192 -9157.7192 311.9867 311.9867 93668.163 93668.163 -494.60804 -494.60804 523000 -8987.9086 -8987.9086 -9157.4049 -9157.4049 327.90204 327.90204 93658.249 93658.249 371.19578 371.19578 Loop time of 46.774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.993 hours/ns, 21.379 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.298 | 46.298 | 46.298 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08776 | 0.08776 | 0.08776 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3472 | 0.3472 | 0.3472 | 0.0 | 0.74 Other | | 0.04092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559114 ave 559114 max 559114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559114 Ave neighs/atom = 139.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240021710976, Press = 2.03677671157856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 523000 -8987.9086 -8987.9086 -9157.4049 -9157.4049 327.90204 327.90204 93658.249 93658.249 371.19578 371.19578 524000 -8998.836 -8998.836 -9161.9455 -9161.9455 315.54645 315.54645 93706.602 93706.602 -566.10587 -566.10587 Loop time of 45.5951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.665 hours/ns, 21.932 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.079 | 45.079 | 45.079 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097394 | 0.097394 | 0.097394 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39813 | 0.39813 | 0.39813 | 0.0 | 0.87 Other | | 0.0206 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559320 ave 559320 max 559320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559320 Ave neighs/atom = 139.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243605338346, Press = 2.00331633700556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 524000 -8998.836 -8998.836 -9161.9455 -9161.9455 315.54645 315.54645 93706.602 93706.602 -566.10587 -566.10587 525000 -8992.4291 -8992.4291 -9155.0783 -9155.0783 314.6559 314.6559 93664.21 93664.21 1437.8573 1437.8573 Loop time of 44.4088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.915 | 43.915 | 43.915 | 0.0 | 98.89 Neigh | 0.039056 | 0.039056 | 0.039056 | 0.0 | 0.09 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26624 | 0.26624 | 0.26624 | 0.0 | 0.60 Other | | 0.06073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7169 ave 7169 max 7169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558350 ave 558350 max 558350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558350 Ave neighs/atom = 139.588 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24554507364, Press = 2.04406248615201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 525000 -8992.4291 -8992.4291 -9155.0783 -9155.0783 314.6559 314.6559 93664.21 93664.21 1437.8573 1437.8573 526000 -9002.1744 -9002.1744 -9163.5794 -9163.5794 312.24898 312.24898 93720.425 93720.425 -2330.5514 -2330.5514 Loop time of 39.5815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.995 hours/ns, 25.264 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.141 | 39.141 | 39.141 | 0.0 | 98.89 Neigh | 0.037949 | 0.037949 | 0.037949 | 0.0 | 0.10 Comm | 0.047828 | 0.047828 | 0.047828 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.84 Other | | 0.02061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7171 ave 7171 max 7171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558968 ave 558968 max 558968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558968 Ave neighs/atom = 139.742 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24812654206, Press = 2.04494104462362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 526000 -9002.1744 -9002.1744 -9163.5794 -9163.5794 312.24898 312.24898 93720.425 93720.425 -2330.5514 -2330.5514 527000 -9002.9967 -9002.9967 -9164.5872 -9164.5872 312.60783 312.60783 93751.032 93751.032 2408.2628 2408.2628 Loop time of 38.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.792 hours/ns, 25.739 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.467 | 38.467 | 38.467 | 0.0 | 99.01 Neigh | 0.017569 | 0.017569 | 0.017569 | 0.0 | 0.05 Comm | 0.067586 | 0.067586 | 0.067586 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27806 | 0.27806 | 0.27806 | 0.0 | 0.72 Other | | 0.02078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7178 ave 7178 max 7178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559240 ave 559240 max 559240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559240 Ave neighs/atom = 139.81 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250226492621, Press = 2.00525651108509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 527000 -9002.9967 -9002.9967 -9164.5872 -9164.5872 312.60783 312.60783 93751.032 93751.032 2408.2628 2408.2628 528000 -8999.7329 -8999.7329 -9162.8775 -9162.8775 315.61445 315.61445 93646.634 93646.634 1601.3855 1601.3855 Loop time of 37.625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.451 hours/ns, 26.578 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.145 | 37.145 | 37.145 | 0.0 | 98.72 Neigh | 0.056687 | 0.056687 | 0.056687 | 0.0 | 0.15 Comm | 0.06821 | 0.06821 | 0.06821 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33425 | 0.33425 | 0.33425 | 0.0 | 0.89 Other | | 0.02071 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7156 ave 7156 max 7156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248806096159, Press = 1.98473611292342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 528000 -8999.7329 -8999.7329 -9162.8775 -9162.8775 315.61445 315.61445 93646.634 93646.634 1601.3855 1601.3855 529000 -9003.4924 -9003.4924 -9167.6596 -9167.6596 317.59262 317.59262 93767.581 93767.581 -1444.3671 -1444.3671 Loop time of 38.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.612 hours/ns, 26.176 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.784 | 37.784 | 37.784 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088234 | 0.088234 | 0.088234 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28912 | 0.28912 | 0.28912 | 0.0 | 0.76 Other | | 0.04101 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559536 ave 559536 max 559536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559536 Ave neighs/atom = 139.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247015117737, Press = 1.96670869440652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 529000 -9003.4924 -9003.4924 -9167.6596 -9167.6596 317.59262 317.59262 93767.581 93767.581 -1444.3671 -1444.3671 530000 -8996.1209 -8996.1209 -9162.194 -9162.194 321.2797 321.2797 93687.83 93687.83 415.13988 415.13988 Loop time of 32.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.041 hours/ns, 30.723 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.216 | 32.216 | 32.216 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067779 | 0.067779 | 0.067779 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24415 | 0.24415 | 0.24415 | 0.0 | 0.75 Other | | 0.02081 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558970 ave 558970 max 558970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558970 Ave neighs/atom = 139.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24915000346, Press = 1.97807330632332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 530000 -8996.1209 -8996.1209 -9162.194 -9162.194 321.2797 321.2797 93687.83 93687.83 415.13988 415.13988 531000 -9004.9455 -9004.9455 -9167.2165 -9167.2165 313.92418 313.92418 93735.492 93735.492 1438.5907 1438.5907 Loop time of 26.4409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.268 ns/day, 7.345 hours/ns, 37.820 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.121 | 26.121 | 26.121 | 0.0 | 98.79 Neigh | 0.015975 | 0.015975 | 0.015975 | 0.0 | 0.06 Comm | 0.068702 | 0.068702 | 0.068702 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21448 | 0.21448 | 0.21448 | 0.0 | 0.81 Other | | 0.02074 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558936 ave 558936 max 558936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558936 Ave neighs/atom = 139.734 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250438142269, Press = 2.07619219470238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 531000 -9004.9455 -9004.9455 -9167.2165 -9167.2165 313.92418 313.92418 93735.492 93735.492 1438.5907 1438.5907 532000 -9001.8934 -9001.8934 -9160.641 -9160.641 307.10798 307.10798 93692.283 93692.283 -62.762556 -62.762556 Loop time of 26.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.780 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.145 | 26.145 | 26.145 | 0.0 | 98.77 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 0.12 Comm | 0.068076 | 0.068076 | 0.068076 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 0.77 Other | | 0.02079 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558790 ave 558790 max 558790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558790 Ave neighs/atom = 139.697 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252155379703, Press = 2.01130668111227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 532000 -9001.8934 -9001.8934 -9160.641 -9160.641 307.10798 307.10798 93692.283 93692.283 -62.762556 -62.762556 533000 -9008.8428 -9008.8428 -9167.905 -9167.905 307.71661 307.71661 93799.912 93799.912 -2636.4493 -2636.4493 Loop time of 27.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.593 hours/ns, 36.583 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.042 | 27.042 | 27.042 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048404 | 0.048404 | 0.048404 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22401 | 0.22401 | 0.22401 | 0.0 | 0.82 Other | | 0.02097 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7161 ave 7161 max 7161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559174 ave 559174 max 559174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559174 Ave neighs/atom = 139.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250993050556, Press = 1.94017058327245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 533000 -9008.8428 -9008.8428 -9167.905 -9167.905 307.71661 307.71661 93799.912 93799.912 -2636.4493 -2636.4493 534000 -9005.1865 -9005.1865 -9167.4548 -9167.4548 313.91898 313.91898 93760.177 93760.177 1097.963 1097.963 Loop time of 28.9824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.981 ns/day, 8.051 hours/ns, 34.504 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.581 | 28.581 | 28.581 | 0.0 | 98.61 Neigh | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.13 Comm | 0.088658 | 0.088658 | 0.088658 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25347 | 0.25347 | 0.25347 | 0.0 | 0.87 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558114 ave 558114 max 558114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558114 Ave neighs/atom = 139.529 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.249009811878, Press = 1.98637977621992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 534000 -9005.1865 -9005.1865 -9167.4548 -9167.4548 313.91898 313.91898 93760.177 93760.177 1097.963 1097.963 535000 -9002.5441 -9002.5441 -9168.2374 -9168.2374 320.54491 320.54491 93843.571 93843.571 695.68252 695.68252 Loop time of 37.3781 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.383 hours/ns, 26.754 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.897 | 36.897 | 36.897 | 0.0 | 98.71 Neigh | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.10 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25148 | 0.25148 | 0.25148 | 0.0 | 0.67 Other | | 0.06091 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558344 ave 558344 max 558344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558344 Ave neighs/atom = 139.586 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248853627922, Press = 1.9832455000061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 535000 -9002.5441 -9002.5441 -9168.2374 -9168.2374 320.54491 320.54491 93843.571 93843.571 695.68252 695.68252 536000 -9003.7732 -9003.7732 -9164.705 -9164.705 311.33334 311.33334 93895.579 93895.579 1091.5337 1091.5337 Loop time of 52.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.660 ns/day, 14.462 hours/ns, 19.208 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.568 | 51.568 | 51.568 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087176 | 0.087176 | 0.087176 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28681 | 0.28681 | 0.28681 | 0.0 | 0.55 Other | | 0.1211 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558032 ave 558032 max 558032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558032 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250351489597, Press = 1.9922072701848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 536000 -9003.7732 -9003.7732 -9164.705 -9164.705 311.33334 311.33334 93895.579 93895.579 1091.5337 1091.5337 537000 -9008.4745 -9008.4745 -9167.5678 -9167.5678 307.77679 307.77679 93906.794 93906.794 1564.4051 1564.4051 Loop time of 52.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.670 hours/ns, 18.935 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.133 | 52.133 | 52.133 | 0.0 | 98.71 Neigh | 0.034829 | 0.034829 | 0.034829 | 0.0 | 0.07 Comm | 0.20825 | 0.20825 | 0.20825 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41602 | 0.41602 | 0.41602 | 0.0 | 0.79 Other | | 0.02085 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558164 ave 558164 max 558164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558164 Ave neighs/atom = 139.541 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250817699497, Press = 1.98861846552833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 537000 -9008.4745 -9008.4745 -9167.5678 -9167.5678 307.77679 307.77679 93906.794 93906.794 1564.4051 1564.4051 538000 -9004.1071 -9004.1071 -9168.4211 -9168.4211 317.87652 317.87652 93826.618 93826.618 4962.5393 4962.5393 Loop time of 51.3355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.683 ns/day, 14.260 hours/ns, 19.480 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.741 | 50.741 | 50.741 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097092 | 0.097092 | 0.097092 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45618 | 0.45618 | 0.45618 | 0.0 | 0.89 Other | | 0.04088 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557738 ave 557738 max 557738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557738 Ave neighs/atom = 139.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252411352086, Press = 2.01155209167563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 538000 -9004.1071 -9004.1071 -9168.4211 -9168.4211 317.87652 317.87652 93826.618 93826.618 4962.5393 4962.5393 539000 -9011.6496 -9011.6496 -9167.8408 -9167.8408 302.16251 302.16251 93951.698 93951.698 177.1317 177.1317 Loop time of 53.2619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.795 hours/ns, 18.775 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.677 | 52.677 | 52.677 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41573 | 0.41573 | 0.41573 | 0.0 | 0.78 Other | | 0.06102 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558386 ave 558386 max 558386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558386 Ave neighs/atom = 139.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.252459943502, Press = 1.94457018258877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 539000 -9011.6496 -9011.6496 -9167.8408 -9167.8408 302.16251 302.16251 93951.698 93951.698 177.1317 177.1317 540000 -9009.2903 -9009.2903 -9171.9247 -9171.9247 314.62729 314.62729 93907.334 93907.334 762.62937 762.62937 Loop time of 51.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.672 ns/day, 14.352 hours/ns, 19.355 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.983 | 50.983 | 50.983 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17744 | 0.17744 | 0.17744 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42533 | 0.42533 | 0.42533 | 0.0 | 0.82 Other | | 0.08112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557586 ave 557586 max 557586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557586 Ave neighs/atom = 139.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248055657439, Press = 1.94909453409693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 540000 -9009.2903 -9009.2903 -9171.9247 -9171.9247 314.62729 314.62729 93907.334 93907.334 762.62937 762.62937 541000 -9011.4285 -9011.4285 -9168.6439 -9168.6439 304.14383 304.14383 93883.213 93883.213 1138.7799 1138.7799 Loop time of 49.0739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.632 hours/ns, 20.377 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.52 | 48.52 | 48.52 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38543 | 0.38543 | 0.38543 | 0.0 | 0.79 Other | | 0.06077 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557852 ave 557852 max 557852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557852 Ave neighs/atom = 139.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247173562349, Press = 1.97770970642464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 541000 -9011.4285 -9011.4285 -9168.6439 -9168.6439 304.14383 304.14383 93883.213 93883.213 1138.7799 1138.7799 542000 -9006.602 -9006.602 -9169.7517 -9169.7517 315.6242 315.6242 94027.219 94027.219 -269.10115 -269.10115 Loop time of 47.014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.059 hours/ns, 21.270 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.581 | 46.581 | 46.581 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30452 | 0.30452 | 0.30452 | 0.0 | 0.65 Other | | 0.02068 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7154 ave 7154 max 7154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558236 ave 558236 max 558236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558236 Ave neighs/atom = 139.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243698150466, Press = 2.00508615074751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 542000 -9006.602 -9006.602 -9169.7517 -9169.7517 315.6242 315.6242 94027.219 94027.219 -269.10115 -269.10115 543000 -9007.3674 -9007.3674 -9168.294 -9168.294 311.32344 311.32344 93973.941 93973.941 2177.2768 2177.2768 Loop time of 47.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.101 hours/ns, 21.202 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.71 | 46.71 | 46.71 | 0.0 | 99.04 Neigh | 0.040789 | 0.040789 | 0.040789 | 0.0 | 0.09 Comm | 0.087261 | 0.087261 | 0.087261 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30623 | 0.30623 | 0.30623 | 0.0 | 0.65 Other | | 0.02059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7163 ave 7163 max 7163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557304 ave 557304 max 557304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557304 Ave neighs/atom = 139.326 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24730202798, Press = 1.92179155216576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 543000 -9007.3674 -9007.3674 -9168.294 -9168.294 311.32344 311.32344 93973.941 93973.941 2177.2768 2177.2768 544000 -9008.4989 -9008.4989 -9172.667 -9172.667 317.59425 317.59425 93859.099 93859.099 1685.3993 1685.3993 Loop time of 44.4958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.360 hours/ns, 22.474 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.993 | 43.993 | 43.993 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37499 | 0.37499 | 0.37499 | 0.0 | 0.84 Other | | 0.04077 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557686 ave 557686 max 557686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557686 Ave neighs/atom = 139.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247800743179, Press = 2.00885423691158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 544000 -9008.4989 -9008.4989 -9172.667 -9172.667 317.59425 317.59425 93859.099 93859.099 1685.3993 1685.3993 545000 -9011.4492 -9011.4492 -9171.3955 -9171.3955 309.42684 309.42684 93978.486 93978.486 -1740.4156 -1740.4156 Loop time of 43.3326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.835 | 42.835 | 42.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08781 | 0.08781 | 0.08781 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36908 | 0.36908 | 0.36908 | 0.0 | 0.85 Other | | 0.0409 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7157 ave 7157 max 7157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558422 ave 558422 max 558422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558422 Ave neighs/atom = 139.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250529216979, Press = 1.9285954223328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 545000 -9011.4492 -9011.4492 -9171.3955 -9171.3955 309.42684 309.42684 93978.486 93978.486 -1740.4156 -1740.4156 546000 -9005.1129 -9005.1129 -9168.0226 -9168.0226 315.15988 315.15988 93893.854 93893.854 -836.09137 -836.09137 Loop time of 41.664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.573 hours/ns, 24.002 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.22 | 41.22 | 41.22 | 0.0 | 98.94 Neigh | 0.038736 | 0.038736 | 0.038736 | 0.0 | 0.09 Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31541 | 0.31541 | 0.31541 | 0.0 | 0.76 Other | | 0.04177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558092 ave 558092 max 558092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558092 Ave neighs/atom = 139.523 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253248848497, Press = 1.94326914845095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 546000 -9005.1129 -9005.1129 -9168.0226 -9168.0226 315.15988 315.15988 93893.854 93893.854 -836.09137 -836.09137 547000 -9008.6414 -9008.6414 -9174.6401 -9174.6401 321.13575 321.13575 94046.45 94046.45 -1952.4689 -1952.4689 Loop time of 40.7935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.332 hours/ns, 24.514 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.25 | 40.25 | 40.25 | 0.0 | 98.67 Neigh | 0.038844 | 0.038844 | 0.038844 | 0.0 | 0.10 Comm | 0.068018 | 0.068018 | 0.068018 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37591 | 0.37591 | 0.37591 | 0.0 | 0.92 Other | | 0.06082 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557538 ave 557538 max 557538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557538 Ave neighs/atom = 139.385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253210832076, Press = 1.90631487583345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 547000 -9008.6414 -9008.6414 -9174.6401 -9174.6401 321.13575 321.13575 94046.45 94046.45 -1952.4689 -1952.4689 548000 -9014.8848 -9014.8848 -9176.9855 -9176.9855 313.59496 313.59496 93937.612 93937.612 350.04418 350.04418 Loop time of 36.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.220 hours/ns, 27.180 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.368 | 36.368 | 36.368 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097738 | 0.097738 | 0.097738 | 0.0 | 0.27 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.2854 | 0.2854 | 0.2854 | 0.0 | 0.78 Other | | 0.04076 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556892 ave 556892 max 556892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556892 Ave neighs/atom = 139.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254768993328, Press = 1.96540544714223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 548000 -9014.8848 -9014.8848 -9176.9855 -9176.9855 313.59496 313.59496 93937.612 93937.612 350.04418 350.04418 549000 -9013.9506 -9013.9506 -9173.4776 -9173.4776 308.6159 308.6159 94037.56 94037.56 -1207.6767 -1207.6767 Loop time of 35.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.420 ns/day, 9.917 hours/ns, 28.010 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 98.70 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.05 Comm | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2786 | 0.2786 | 0.2786 | 0.0 | 0.78 Other | | 0.08083 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557536 ave 557536 max 557536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557536 Ave neighs/atom = 139.384 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.257696463247, Press = 1.96505431457331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 549000 -9013.9506 -9013.9506 -9173.4776 -9173.4776 308.6159 308.6159 94037.56 94037.56 -1207.6767 -1207.6767 550000 -9016.8572 -9016.8572 -9176.9974 -9176.9974 309.80213 309.80213 94095.039 94095.039 -1159.1868 -1159.1868 Loop time of 37.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.302 hours/ns, 26.963 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.766 | 36.766 | 36.766 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04758 | 0.04758 | 0.04758 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 0.69 Other | | 0.02064 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7165 ave 7165 max 7165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556964 ave 556964 max 556964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556964 Ave neighs/atom = 139.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253449086267, Press = 1.97314525722239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 550000 -9016.8572 -9016.8572 -9176.9974 -9176.9974 309.80213 309.80213 94095.039 94095.039 -1159.1868 -1159.1868 551000 -9015.9845 -9015.9845 -9179.1797 -9179.1797 315.71228 315.71228 94103.196 94103.196 -850.54114 -850.54114 Loop time of 32.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.624 ns/day, 9.148 hours/ns, 30.366 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.658 | 32.658 | 32.658 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048501 | 0.048501 | 0.048501 | 0.0 | 0.15 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.56 Other | | 0.04121 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556574 ave 556574 max 556574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556574 Ave neighs/atom = 139.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253247059233, Press = 1.90869265682539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 551000 -9015.9845 -9015.9845 -9179.1797 -9179.1797 315.71228 315.71228 94103.196 94103.196 -850.54114 -850.54114 552000 -9014.4167 -9014.4167 -9178.9529 -9178.9529 318.30642 318.30642 93998.275 93998.275 2828.0411 2828.0411 Loop time of 32.125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.924 hours/ns, 31.128 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.818 | 31.818 | 31.818 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068206 | 0.068206 | 0.068206 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21704 | 0.21704 | 0.21704 | 0.0 | 0.68 Other | | 0.022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556868 ave 556868 max 556868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556868 Ave neighs/atom = 139.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.25477885741, Press = 1.92990047587997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 552000 -9014.4167 -9014.4167 -9178.9529 -9178.9529 318.30642 318.30642 93998.275 93998.275 2828.0411 2828.0411 553000 -9009.9549 -9009.9549 -9172.7556 -9172.7556 314.94895 314.94895 94071.832 94071.832 -1105.635 -1105.635 Loop time of 31.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.719 ns/day, 8.828 hours/ns, 31.467 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.487 | 31.487 | 31.487 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.51 Other | | 0.02094 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151 ave 7151 max 7151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557302 ave 557302 max 557302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557302 Ave neighs/atom = 139.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255211990172, Press = 1.87847303939057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 553000 -9009.9549 -9009.9549 -9172.7556 -9172.7556 314.94895 314.94895 94071.832 94071.832 -1105.635 -1105.635 554000 -9018.4657 -9018.4657 -9177.0054 -9177.0054 306.7058 306.7058 94083.872 94083.872 -937.19294 -937.19294 Loop time of 29.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.893 ns/day, 8.295 hours/ns, 33.486 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.532 | 29.532 | 29.532 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047858 | 0.047858 | 0.047858 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24295 | 0.24295 | 0.24295 | 0.0 | 0.81 Other | | 0.04071 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556772 ave 556772 max 556772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556772 Ave neighs/atom = 139.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256054662257, Press = 1.91949119009375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 554000 -9018.4657 -9018.4657 -9177.0054 -9177.0054 306.7058 306.7058 94083.872 94083.872 -937.19294 -937.19294 555000 -9011.3813 -9011.3813 -9174.0494 -9174.0494 314.69256 314.69256 94032.069 94032.069 839.27582 839.27582 Loop time of 29.4365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.177 hours/ns, 33.971 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.043 | 29.043 | 29.043 | 0.0 | 98.66 Neigh | 0.039022 | 0.039022 | 0.039022 | 0.0 | 0.13 Comm | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24503 | 0.24503 | 0.24503 | 0.0 | 0.83 Other | | 0.02095 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7152 ave 7152 max 7152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556366 ave 556366 max 556366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556366 Ave neighs/atom = 139.091 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254674407008, Press = 1.9067252605276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 555000 -9011.3813 -9011.3813 -9174.0494 -9174.0494 314.69256 314.69256 94032.069 94032.069 839.27582 839.27582 556000 -9016.9148 -9016.9148 -9178.178 -9178.178 311.9747 311.9747 94103.806 94103.806 -3558.144 -3558.144 Loop time of 30.8361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.566 hours/ns, 32.430 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.549 | 30.549 | 30.549 | 0.0 | 99.07 Neigh | 0.014817 | 0.014817 | 0.014817 | 0.0 | 0.05 Comm | 0.047889 | 0.047889 | 0.047889 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20382 | 0.20382 | 0.20382 | 0.0 | 0.66 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7144 ave 7144 max 7144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556504 ave 556504 max 556504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556504 Ave neighs/atom = 139.126 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254151539629, Press = 1.90547322103473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 556000 -9016.9148 -9016.9148 -9178.178 -9178.178 311.9747 311.9747 94103.806 94103.806 -3558.144 -3558.144 557000 -9013.5246 -9013.5246 -9177.1916 -9177.1916 316.62498 316.62498 94022.967 94022.967 -109.86389 -109.86389 Loop time of 31.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.143 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068068 | 0.068068 | 0.068068 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 0.79 Other | | 0.02136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7155 ave 7155 max 7155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556658 ave 556658 max 556658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556658 Ave neighs/atom = 139.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.252409906891, Press = 1.829618355449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 557000 -9013.5246 -9013.5246 -9177.1916 -9177.1916 316.62498 316.62498 94022.967 94022.967 -109.86389 -109.86389 558000 -9016.678 -9016.678 -9177.5683 -9177.5683 311.25311 311.25311 94037.001 94037.001 1050.0141 1050.0141 Loop time of 31.2665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.983 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.013 | 31.013 | 31.013 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048089 | 0.048089 | 0.048089 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18444 | 0.18444 | 0.18444 | 0.0 | 0.59 Other | | 0.02081 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557134 ave 557134 max 557134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557134 Ave neighs/atom = 139.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255994424057, Press = 1.87134189853288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 558000 -9016.678 -9016.678 -9177.5683 -9177.5683 311.25311 311.25311 94037.001 94037.001 1050.0141 1050.0141 559000 -9013.9282 -9013.9282 -9177.1406 -9177.1406 315.74554 315.74554 93935.079 93935.079 -1071.3851 -1071.3851 Loop time of 30.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.497 hours/ns, 32.690 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.218 | 30.218 | 30.218 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067748 | 0.067748 | 0.067748 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22377 | 0.22377 | 0.22377 | 0.0 | 0.73 Other | | 0.08078 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557226 ave 557226 max 557226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557226 Ave neighs/atom = 139.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.256242695338, Press = 1.94134108754426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 559000 -9013.9282 -9013.9282 -9177.1406 -9177.1406 315.74554 315.74554 93935.079 93935.079 -1071.3851 -1071.3851 560000 -9019.6957 -9019.6957 -9180.7544 -9180.7544 311.57899 311.57899 94020.024 94020.024 2858.2974 2858.2974 Loop time of 38.9177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.810 hours/ns, 25.695 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.485 | 38.485 | 38.485 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30383 | 0.30383 | 0.30383 | 0.0 | 0.78 Other | | 0.02047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557814 ave 557814 max 557814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557814 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25408071425, Press = 1.90527678553644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 560000 -9019.6957 -9019.6957 -9180.7544 -9180.7544 311.57899 311.57899 94020.024 94020.024 2858.2974 2858.2974 561000 -9014.1837 -9014.1837 -9177.2766 -9177.2766 315.51426 315.51426 94062.349 94062.349 -27.730852 -27.730852 Loop time of 40.9601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.414 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.487 | 40.487 | 40.487 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30495 | 0.30495 | 0.30495 | 0.0 | 0.74 Other | | 0.06083 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557160 ave 557160 max 557160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557160 Ave neighs/atom = 139.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.251065358085, Press = 1.85774368048606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 561000 -9014.1837 -9014.1837 -9177.2766 -9177.2766 315.51426 315.51426 94062.349 94062.349 -27.730852 -27.730852 562000 -9019.1805 -9019.1805 -9179.0264 -9179.0264 309.23275 309.23275 94053.069 94053.069 -744.58859 -744.58859 Loop time of 47.8181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.283 hours/ns, 20.913 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.107 | 47.107 | 47.107 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21681 | 0.21681 | 0.21681 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45293 | 0.45293 | 0.45293 | 0.0 | 0.95 Other | | 0.04106 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556724 ave 556724 max 556724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556724 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.251026068167, Press = 1.89523737874649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 562000 -9019.1805 -9019.1805 -9179.0264 -9179.0264 309.23275 309.23275 94053.069 94053.069 -744.58859 -744.58859 563000 -9014.8638 -9014.8638 -9176.6047 -9176.6047 312.89874 312.89874 94036.499 94036.499 461.21814 461.21814 Loop time of 57.3447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.929 hours/ns, 17.438 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.777 | 56.777 | 56.777 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42037 | 0.42037 | 0.42037 | 0.0 | 0.73 Other | | 0.02047 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556924 ave 556924 max 556924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556924 Ave neighs/atom = 139.231 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246855728852, Press = 1.88245804553679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 563000 -9014.8638 -9014.8638 -9176.6047 -9176.6047 312.89874 312.89874 94036.499 94036.499 461.21814 461.21814 564000 -9019.05 -9019.05 -9177.6041 -9177.6041 306.73379 306.73379 94150.047 94150.047 -976.94341 -976.94341 Loop time of 56.0361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.566 hours/ns, 17.846 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.45 | 55.45 | 55.45 | 0.0 | 98.95 Neigh | 0.037485 | 0.037485 | 0.037485 | 0.0 | 0.07 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40161 | 0.40161 | 0.40161 | 0.0 | 0.72 Other | | 0.02046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556842 ave 556842 max 556842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556842 Ave neighs/atom = 139.21 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.2456718548, Press = 1.85972198577947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 564000 -9019.05 -9019.05 -9177.6041 -9177.6041 306.73379 306.73379 94150.047 94150.047 -976.94341 -976.94341 565000 -9013.2167 -9013.2167 -9176.7961 -9176.7961 316.4553 316.4553 94104.442 94104.442 -206.7979 -206.7979 Loop time of 56.7098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.753 hours/ns, 17.634 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.255 | 56.255 | 56.255 | 0.0 | 99.20 Neigh | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.06 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26162 | 0.26162 | 0.26162 | 0.0 | 0.46 Other | | 0.04034 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556512 ave 556512 max 556512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556512 Ave neighs/atom = 139.128 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244701010492, Press = 1.88695078728581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 565000 -9013.2167 -9013.2167 -9176.7961 -9176.7961 316.4553 316.4553 94104.442 94104.442 -206.7979 -206.7979 566000 -9019.4354 -9019.4354 -9180.9523 -9180.9523 312.46533 312.46533 94118.468 94118.468 -3623.9466 -3623.9466 Loop time of 53.7328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.926 hours/ns, 18.611 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.156 | 53.156 | 53.156 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34987 | 0.34987 | 0.34987 | 0.0 | 0.65 Other | | 0.08039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556630 ave 556630 max 556630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556630 Ave neighs/atom = 139.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.249561920225, Press = 1.8540307952872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 566000 -9019.4354 -9019.4354 -9180.9523 -9180.9523 312.46533 312.46533 94118.468 94118.468 -3623.9466 -3623.9466 567000 -9014.0789 -9014.0789 -9177.0884 -9177.0884 315.35292 315.35292 94116.792 94116.792 -1950.5679 -1950.5679 Loop time of 54.1057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.029 hours/ns, 18.482 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.298 | 53.298 | 53.298 | 0.0 | 98.51 Neigh | 0.058179 | 0.058179 | 0.058179 | 0.0 | 0.11 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54125 | 0.54125 | 0.54125 | 0.0 | 1.00 Other | | 0.04044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7158 ave 7158 max 7158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557166 ave 557166 max 557166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557166 Ave neighs/atom = 139.292 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25051951811, Press = 1.84658602373719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 567000 -9014.0789 -9014.0789 -9177.0884 -9177.0884 315.35292 315.35292 94116.792 94116.792 -1950.5679 -1950.5679 568000 -9022.1689 -9022.1689 -9182.6648 -9182.6648 310.49006 310.49006 94151.155 94151.155 -1726.7971 -1726.7971 Loop time of 54.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.467 | 54.467 | 54.467 | 0.0 | 99.12 Neigh | 0.03608 | 0.03608 | 0.03608 | 0.0 | 0.07 Comm | 0.04639 | 0.04639 | 0.04639 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3626 | 0.3626 | 0.3626 | 0.0 | 0.66 Other | | 0.04066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7159 ave 7159 max 7159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556954 ave 556954 max 556954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556954 Ave neighs/atom = 139.238 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25346475739, Press = 1.81587407335475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 568000 -9022.1689 -9022.1689 -9182.6648 -9182.6648 310.49006 310.49006 94151.155 94151.155 -1726.7971 -1726.7971 569000 -9016.747 -9016.747 -9180.1589 -9180.1589 316.13134 316.13134 94109.62 94109.62 -2612.3669 -2612.3669 Loop time of 54.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.357 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.031 | 54.031 | 54.031 | 0.0 | 99.18 Neigh | 0.037657 | 0.037657 | 0.037657 | 0.0 | 0.07 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26006 | 0.26006 | 0.26006 | 0.0 | 0.48 Other | | 0.02043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557034 ave 557034 max 557034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557034 Ave neighs/atom = 139.258 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254080816265, Press = 1.89707202658691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 569000 -9016.747 -9016.747 -9180.1589 -9180.1589 316.13134 316.13134 94109.62 94109.62 -2612.3669 -2612.3669 570000 -9021.2271 -9021.2271 -9182.3075 -9182.3075 311.62084 311.62084 94129.094 94129.094 -1149.4355 -1149.4355 Loop time of 53.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.745 hours/ns, 18.839 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.477 | 52.477 | 52.477 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.43797 | 0.43797 | 0.43797 | 0.0 | 0.83 Other | | 0.02019 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556730 ave 556730 max 556730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556730 Ave neighs/atom = 139.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252093736557, Press = 1.87007220257908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 570000 -9021.2271 -9021.2271 -9182.3075 -9182.3075 311.62084 311.62084 94129.094 94129.094 -1149.4355 -1149.4355 571000 -9021.5148 -9021.5148 -9181.1275 -9181.1275 308.78164 308.78164 94112.851 94112.851 -334.6878 -334.6878 Loop time of 52.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.512 | 51.512 | 51.512 | 0.0 | 98.83 Neigh | 0.047295 | 0.047295 | 0.047295 | 0.0 | 0.09 Comm | 0.085879 | 0.085879 | 0.085879 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37888 | 0.37888 | 0.37888 | 0.0 | 0.73 Other | | 0.1003 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556580 ave 556580 max 556580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556580 Ave neighs/atom = 139.145 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250796045901, Press = 1.85934645245487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 571000 -9021.5148 -9021.5148 -9181.1275 -9181.1275 308.78164 308.78164 94112.851 94112.851 -334.6878 -334.6878 572000 -9018.3491 -9018.3491 -9182.4907 -9182.4907 317.54295 317.54295 94064.143 94064.143 -2909.1411 -2909.1411 Loop time of 52.0803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.467 hours/ns, 19.201 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.633 | 51.633 | 51.633 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28007 | 0.28007 | 0.28007 | 0.0 | 0.54 Other | | 0.06053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556748 ave 556748 max 556748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556748 Ave neighs/atom = 139.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247180074583, Press = 1.81920633474217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 572000 -9018.3491 -9018.3491 -9182.4907 -9182.4907 317.54295 317.54295 94064.143 94064.143 -2909.1411 -2909.1411 573000 -9021.8011 -9021.8011 -9180.4041 -9180.4041 306.82831 306.82831 94176.152 94176.152 -2938.0464 -2938.0464 Loop time of 52.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.638 ns/day, 14.655 hours/ns, 18.955 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.193 | 52.193 | 52.193 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37612 | 0.37612 | 0.37612 | 0.0 | 0.71 Other | | 0.04036 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7145 ave 7145 max 7145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557098 ave 557098 max 557098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557098 Ave neighs/atom = 139.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248335942019, Press = 1.84101294908237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 573000 -9021.8011 -9021.8011 -9180.4041 -9180.4041 306.82831 306.82831 94176.152 94176.152 -2938.0464 -2938.0464 574000 -9018.7205 -9018.7205 -9179.521 -9179.521 311.07947 311.07947 94139.79 94139.79 -3583.2532 -3583.2532 Loop time of 54.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.458 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.632 | 53.632 | 53.632 | 0.0 | 98.99 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.07 Comm | 0.066299 | 0.066299 | 0.066299 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42045 | 0.42045 | 0.42045 | 0.0 | 0.78 Other | | 0.02016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556284 ave 556284 max 556284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556284 Ave neighs/atom = 139.071 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246349398333, Press = 1.79988054084841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 574000 -9018.7205 -9018.7205 -9179.521 -9179.521 311.07947 311.07947 94139.79 94139.79 -3583.2532 -3583.2532 575000 -9023.5167 -9023.5167 -9186.1986 -9186.1986 314.71927 314.71927 94038.518 94038.518 2692.4646 2692.4646 Loop time of 54.345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.76 | 53.76 | 53.76 | 0.0 | 98.92 Neigh | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.07 Comm | 0.046271 | 0.046271 | 0.046271 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47963 | 0.47963 | 0.47963 | 0.0 | 0.88 Other | | 0.02022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556654 ave 556654 max 556654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556654 Ave neighs/atom = 139.163 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244897900784, Press = 1.83692698328733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 575000 -9023.5167 -9023.5167 -9186.1986 -9186.1986 314.71927 314.71927 94038.518 94038.518 2692.4646 2692.4646 576000 -9026.631 -9026.631 -9185.8047 -9185.8047 307.93242 307.93242 94134.939 94134.939 -1314.5919 -1314.5919 Loop time of 49.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.832 hours/ns, 20.083 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.186 | 49.186 | 49.186 | 0.0 | 98.78 Neigh | 0.016256 | 0.016256 | 0.016256 | 0.0 | 0.03 Comm | 0.086546 | 0.086546 | 0.086546 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46519 | 0.46519 | 0.46519 | 0.0 | 0.93 Other | | 0.04029 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556394 ave 556394 max 556394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556394 Ave neighs/atom = 139.099 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243206482706, Press = 1.85112865934726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 576000 -9026.631 -9026.631 -9185.8047 -9185.8047 307.93242 307.93242 94134.939 94134.939 -1314.5919 -1314.5919 577000 -9020.0489 -9020.0489 -9182.0625 -9182.0625 313.42637 313.42637 94105.516 94105.516 -1199.3969 -1199.3969 Loop time of 51.3582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.266 hours/ns, 19.471 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.84 | 50.84 | 50.84 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066686 | 0.066686 | 0.066686 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39036 | 0.39036 | 0.39036 | 0.0 | 0.76 Other | | 0.0607 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7153 ave 7153 max 7153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556588 ave 556588 max 556588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556588 Ave neighs/atom = 139.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241116705453, Press = 1.83080613389237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 577000 -9020.0489 -9020.0489 -9182.0625 -9182.0625 313.42637 313.42637 94105.516 94105.516 -1199.3969 -1199.3969 578000 -9028.6649 -9028.6649 -9187.787 -9187.787 307.83236 307.83236 94088.659 94088.659 -341.28254 -341.28254 Loop time of 50.724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.119 | 50.119 | 50.119 | 0.0 | 98.81 Neigh | 0.037597 | 0.037597 | 0.037597 | 0.0 | 0.07 Comm | 0.046518 | 0.046518 | 0.046518 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.46002 | 0.46002 | 0.46002 | 0.0 | 0.91 Other | | 0.06049 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556758 ave 556758 max 556758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556758 Ave neighs/atom = 139.19 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237887721661, Press = 1.83105067246102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 578000 -9028.6649 -9028.6649 -9187.787 -9187.787 307.83236 307.83236 94088.659 94088.659 -341.28254 -341.28254 579000 -9023.7256 -9023.7256 -9184.6457 -9184.6457 311.31083 311.31083 94232.873 94232.873 -2550.1929 -2550.1929 Loop time of 56.4102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.669 hours/ns, 17.727 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.686 | 55.686 | 55.686 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48098 | 0.48098 | 0.48098 | 0.0 | 0.85 Other | | 0.1005 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556950 ave 556950 max 556950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556950 Ave neighs/atom = 139.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238293397187, Press = 1.83545766669651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 579000 -9023.7256 -9023.7256 -9184.6457 -9184.6457 311.31083 311.31083 94232.873 94232.873 -2550.1929 -2550.1929 580000 -9016.2792 -9016.2792 -9180.8618 -9180.8618 318.39613 318.39613 94173.975 94173.975 1212.3617 1212.3617 Loop time of 61.3638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.046 hours/ns, 16.296 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.657 | 60.657 | 60.657 | 0.0 | 98.85 Neigh | 0.037131 | 0.037131 | 0.037131 | 0.0 | 0.06 Comm | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.54224 | 0.54224 | 0.54224 | 0.0 | 0.88 Other | | 0.0205 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7143 ave 7143 max 7143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556706 ave 556706 max 556706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556706 Ave neighs/atom = 139.177 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240708973151, Press = 1.82003571358881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 580000 -9016.2792 -9016.2792 -9180.8618 -9180.8618 318.39613 318.39613 94173.975 94173.975 1212.3617 1212.3617 581000 -9021.3781 -9021.3781 -9182.084 -9182.084 310.89653 310.89653 94195.45 94195.45 301.472 301.472 Loop time of 60.4864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.802 hours/ns, 16.533 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.942 | 59.942 | 59.942 | 0.0 | 99.10 Neigh | 0.015876 | 0.015876 | 0.015876 | 0.0 | 0.03 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3412 | 0.3412 | 0.3412 | 0.0 | 0.56 Other | | 0.0604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556240 ave 556240 max 556240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556240 Ave neighs/atom = 139.06 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242064059784, Press = 1.85067158488275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 581000 -9021.3781 -9021.3781 -9182.084 -9182.084 310.89653 310.89653 94195.45 94195.45 301.472 301.472 582000 -9022.5105 -9022.5105 -9182.969 -9182.969 310.41788 310.41788 94151.01 94151.01 -405.89248 -405.89248 Loop time of 60.5074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.808 hours/ns, 16.527 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.975 | 59.975 | 59.975 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36524 | 0.36524 | 0.36524 | 0.0 | 0.60 Other | | 0.06043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556336 ave 556336 max 556336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556336 Ave neighs/atom = 139.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24370111388, Press = 1.84077938736906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 582000 -9022.5105 -9022.5105 -9182.969 -9182.969 310.41788 310.41788 94151.01 94151.01 -405.89248 -405.89248 583000 -9019.314 -9019.314 -9182.4503 -9182.4503 315.59821 315.59821 94123.151 94123.151 872.29011 872.29011 Loop time of 61.3058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.029 hours/ns, 16.312 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.601 | 60.601 | 60.601 | 0.0 | 98.85 Neigh | 0.056792 | 0.056792 | 0.056792 | 0.0 | 0.09 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46001 | 0.46001 | 0.46001 | 0.0 | 0.75 Other | | 0.04044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556516 ave 556516 max 556516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556516 Ave neighs/atom = 139.129 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243998488969, Press = 1.83265600919248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 583000 -9019.314 -9019.314 -9182.4503 -9182.4503 315.59821 315.59821 94123.151 94123.151 872.29011 872.29011 584000 -9017.8366 -9017.8366 -9182.3359 -9182.3359 318.23507 318.23507 94183.287 94183.287 -3398.2685 -3398.2685 Loop time of 60.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.720 hours/ns, 16.614 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.582 | 59.582 | 59.582 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40191 | 0.40191 | 0.40191 | 0.0 | 0.67 Other | | 0.0604 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556732 ave 556732 max 556732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556732 Ave neighs/atom = 139.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246235708623, Press = 1.85751830025718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 584000 -9017.8366 -9017.8366 -9182.3359 -9182.3359 318.23507 318.23507 94183.287 94183.287 -3398.2685 -3398.2685 585000 -9022.4453 -9022.4453 -9185.2016 -9185.2016 314.86312 314.86312 94129.191 94129.191 -169.2637 -169.2637 Loop time of 58.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.54 | 57.54 | 57.54 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52377 | 0.52377 | 0.52377 | 0.0 | 0.90 Other | | 0.08075 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556168 ave 556168 max 556168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556168 Ave neighs/atom = 139.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245055164842, Press = 1.79271415493705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 585000 -9022.4453 -9022.4453 -9185.2016 -9185.2016 314.86312 314.86312 94129.191 94129.191 -169.2637 -169.2637 586000 -9026.1039 -9026.1039 -9184.216 -9184.216 305.87856 305.87856 94135.17 94135.17 -791.37995 -791.37995 Loop time of 61.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 16.997 hours/ns, 16.342 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.602 | 60.602 | 60.602 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 0.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.44157 | 0.44157 | 0.44157 | 0.0 | 0.72 Other | | 0.02063 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556880 ave 556880 max 556880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556880 Ave neighs/atom = 139.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244930945818, Press = 1.83763446676277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 586000 -9026.1039 -9026.1039 -9184.216 -9184.216 305.87856 305.87856 94135.17 94135.17 -791.37995 -791.37995 587000 -9018.2712 -9018.2712 -9179.7365 -9179.7365 312.36554 312.36554 94079.63 94079.63 1014.2424 1014.2424 Loop time of 56.7965 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.777 hours/ns, 17.607 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.06 | 56.06 | 56.06 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21632 | 0.21632 | 0.21632 | 0.0 | 0.38 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.4311 | 0.4311 | 0.4311 | 0.0 | 0.76 Other | | 0.08933 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556736 ave 556736 max 556736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556736 Ave neighs/atom = 139.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.244247022893, Press = 1.80367545902915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 587000 -9018.2712 -9018.2712 -9179.7365 -9179.7365 312.36554 312.36554 94079.63 94079.63 1014.2424 1014.2424 588000 -9023.8869 -9023.8869 -9185.4934 -9185.4934 312.63881 312.63881 94104.285 94104.285 488.69517 488.69517 Loop time of 55.9725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.548 hours/ns, 17.866 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.194 | 55.194 | 55.194 | 0.0 | 98.61 Neigh | 0.057912 | 0.057912 | 0.057912 | 0.0 | 0.10 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55462 | 0.55462 | 0.55462 | 0.0 | 0.99 Other | | 0.0592 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556264 ave 556264 max 556264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556264 Ave neighs/atom = 139.066 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243409260379, Press = 1.79615306617551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 588000 -9023.8869 -9023.8869 -9185.4934 -9185.4934 312.63881 312.63881 94104.285 94104.285 488.69517 488.69517 589000 -9025.7866 -9025.7866 -9184.9069 -9184.9069 307.82895 307.82895 94126.061 94126.061 -824.28081 -824.28081 Loop time of 53.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.973 hours/ns, 18.552 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.353 | 53.353 | 53.353 | 0.0 | 98.98 Neigh | 0.012887 | 0.012887 | 0.012887 | 0.0 | 0.02 Comm | 0.086346 | 0.086346 | 0.086346 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41004 | 0.41004 | 0.41004 | 0.0 | 0.76 Other | | 0.04062 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556964 ave 556964 max 556964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556964 Ave neighs/atom = 139.241 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242842527558, Press = 1.86932343173072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 589000 -9025.7866 -9025.7866 -9184.9069 -9184.9069 307.82895 307.82895 94126.061 94126.061 -824.28081 -824.28081 590000 -9016.0669 -9016.0669 -9182.4409 -9182.4409 321.86163 321.86163 94039.102 94039.102 -732.63425 -732.63425 Loop time of 49.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.758 ns/day, 13.648 hours/ns, 20.352 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.686 | 48.686 | 48.686 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27011 | 0.27011 | 0.27011 | 0.0 | 0.55 Other | | 0.06126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556840 ave 556840 max 556840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556840 Ave neighs/atom = 139.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245489381283, Press = 1.83106994306663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 590000 -9016.0669 -9016.0669 -9182.4409 -9182.4409 321.86163 321.86163 94039.102 94039.102 -732.63425 -732.63425 591000 -9026.4634 -9026.4634 -9185.1887 -9185.1887 307.0649 307.0649 94044.931 94044.931 67.358499 67.358499 Loop time of 44.2014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.278 hours/ns, 22.624 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.753 | 43.753 | 43.753 | 0.0 | 98.98 Neigh | 0.037875 | 0.037875 | 0.037875 | 0.0 | 0.09 Comm | 0.086897 | 0.086897 | 0.086897 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3036 | 0.3036 | 0.3036 | 0.0 | 0.69 Other | | 0.02044 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556576 ave 556576 max 556576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556576 Ave neighs/atom = 139.144 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245691475528, Press = 1.84660916003517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 591000 -9026.4634 -9026.4634 -9185.1887 -9185.1887 307.0649 307.0649 94044.931 94044.931 67.358499 67.358499 592000 -9019.0322 -9019.0322 -9180.821 -9180.821 312.99152 312.99152 94145.047 94145.047 794.03664 794.03664 Loop time of 45.5886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.663 hours/ns, 21.935 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.13 | 45.13 | 45.13 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066794 | 0.066794 | 0.066794 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 0.81 Other | | 0.02058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7137 ave 7137 max 7137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557268 ave 557268 max 557268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557268 Ave neighs/atom = 139.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245212358278, Press = 1.74711682299419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 592000 -9019.0322 -9019.0322 -9180.821 -9180.821 312.99152 312.99152 94145.047 94145.047 794.03664 794.03664 593000 -9024.3043 -9024.3043 -9187.7205 -9187.7205 316.13983 316.13983 94208.87 94208.87 1336.7363 1336.7363 Loop time of 38.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.562 hours/ns, 26.300 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.55 | 37.55 | 37.55 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30194 | 0.30194 | 0.30194 | 0.0 | 0.79 Other | | 0.06424 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556790 ave 556790 max 556790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556790 Ave neighs/atom = 139.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248917048616, Press = 1.78549556747042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 593000 -9024.3043 -9024.3043 -9187.7205 -9187.7205 316.13983 316.13983 94208.87 94208.87 1336.7363 1336.7363 594000 -9019.5839 -9019.5839 -9182.884 -9182.884 315.91504 315.91504 94096.792 94096.792 5293.965 5293.965 Loop time of 39.4617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.962 hours/ns, 25.341 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28182 | 0.28182 | 0.28182 | 0.0 | 0.71 Other | | 0.0207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556294 ave 556294 max 556294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556294 Ave neighs/atom = 139.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.249581110119, Press = 1.8424305358394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 594000 -9019.5839 -9019.5839 -9182.884 -9182.884 315.91504 315.91504 94096.792 94096.792 5293.965 5293.965 595000 -9023.3865 -9023.3865 -9186.3504 -9186.3504 315.26481 315.26481 94060.134 94060.134 3017.6492 3017.6492 Loop time of 39.2138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.893 hours/ns, 25.501 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.904 | 38.904 | 38.904 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087258 | 0.087258 | 0.087258 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20154 | 0.20154 | 0.20154 | 0.0 | 0.51 Other | | 0.02064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141 ave 7141 max 7141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557074 ave 557074 max 557074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557074 Ave neighs/atom = 139.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247793792113, Press = 1.77903612832257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 595000 -9023.3865 -9023.3865 -9186.3504 -9186.3504 315.26481 315.26481 94060.134 94060.134 3017.6492 3017.6492 596000 -9022.7462 -9022.7462 -9186.6901 -9186.6901 317.16063 317.16063 94193.805 94193.805 -1671.9485 -1671.9485 Loop time of 37.834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.431 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.366 | 37.366 | 37.366 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18667 | 0.18667 | 0.18667 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26069 | 0.26069 | 0.26069 | 0.0 | 0.69 Other | | 0.02042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557278 ave 557278 max 557278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557278 Ave neighs/atom = 139.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246573108381, Press = 1.81136925919825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 596000 -9022.7462 -9022.7462 -9186.6901 -9186.6901 317.16063 317.16063 94193.805 94193.805 -1671.9485 -1671.9485 597000 -9024.3309 -9024.3309 -9184.1993 -9184.1993 309.27626 309.27626 94178.698 94178.698 -3044.8108 -3044.8108 Loop time of 42.8075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.891 hours/ns, 23.360 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.297 | 42.297 | 42.297 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087405 | 0.087405 | 0.087405 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36193 | 0.36193 | 0.36193 | 0.0 | 0.85 Other | | 0.06062 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556116 ave 556116 max 556116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556116 Ave neighs/atom = 139.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242444290945, Press = 1.80136726253634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 597000 -9024.3309 -9024.3309 -9184.1993 -9184.1993 309.27626 309.27626 94178.698 94178.698 -3044.8108 -3044.8108 598000 -9020.6354 -9020.6354 -9182.5509 -9182.5509 313.23645 313.23645 94202.823 94202.823 -2826.9139 -2826.9139 Loop time of 47.2139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.115 hours/ns, 21.180 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.704 | 46.704 | 46.704 | 0.0 | 98.92 Neigh | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.08 Comm | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28379 | 0.28379 | 0.28379 | 0.0 | 0.60 Other | | 0.04042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7148 ave 7148 max 7148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557010 ave 557010 max 557010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557010 Ave neighs/atom = 139.252 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242378734185, Press = 1.75317780245476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 598000 -9020.6354 -9020.6354 -9182.5509 -9182.5509 313.23645 313.23645 94202.823 94202.823 -2826.9139 -2826.9139 599000 -9029.6407 -9029.6407 -9189.228 -9189.228 308.73262 308.73262 94191.108 94191.108 -1873.7337 -1873.7337 Loop time of 47.6001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.815 ns/day, 13.222 hours/ns, 21.008 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.139 | 47.139 | 47.139 | 0.0 | 99.03 Neigh | 0.036543 | 0.036543 | 0.036543 | 0.0 | 0.08 Comm | 0.067026 | 0.067026 | 0.067026 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 0.67 Other | | 0.04109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556256 ave 556256 max 556256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556256 Ave neighs/atom = 139.064 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241329951744, Press = 1.79960710182672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 599000 -9029.6407 -9029.6407 -9189.228 -9189.228 308.73262 308.73262 94191.108 94191.108 -1873.7337 -1873.7337 600000 -9020.8956 -9020.8956 -9184.6185 -9184.6185 316.73299 316.73299 94224.711 94224.711 -1323.6019 -1323.6019 Loop time of 48.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.571 hours/ns, 20.468 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.508 | 48.508 | 48.508 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.58 Other | | 0.02056 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556146 ave 556146 max 556146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556146 Ave neighs/atom = 139.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238283471602, Press = 1.76858640170432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 600000 -9020.8956 -9020.8956 -9184.6185 -9184.6185 316.73299 316.73299 94224.711 94224.711 -1323.6019 -1323.6019 601000 -9025.2814 -9025.2814 -9188.1091 -9188.1091 315.00121 315.00121 94230.17 94230.17 1170.1503 1170.1503 Loop time of 48.4753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.465 hours/ns, 20.629 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.927 | 47.927 | 47.927 | 0.0 | 98.87 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 0.08 Comm | 0.097136 | 0.097136 | 0.097136 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37246 | 0.37246 | 0.37246 | 0.0 | 0.77 Other | | 0.04033 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556272 ave 556272 max 556272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556272 Ave neighs/atom = 139.068 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236188134724, Press = 1.76216170451309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 601000 -9025.2814 -9025.2814 -9188.1091 -9188.1091 315.00121 315.00121 94230.17 94230.17 1170.1503 1170.1503 602000 -9021.5096 -9021.5096 -9185.0171 -9185.0171 316.31629 316.31629 94194.455 94194.455 2739.5486 2739.5486 Loop time of 52.2708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.751 | 51.751 | 51.751 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066978 | 0.066978 | 0.066978 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43225 | 0.43225 | 0.43225 | 0.0 | 0.83 Other | | 0.0205 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556350 ave 556350 max 556350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556350 Ave neighs/atom = 139.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238974243791, Press = 1.75625945522686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 602000 -9021.5096 -9021.5096 -9185.0171 -9185.0171 316.31629 316.31629 94194.455 94194.455 2739.5486 2739.5486 603000 -9021.8666 -9021.8666 -9183.6565 -9183.6565 312.99365 312.99365 94284.413 94284.413 1147.391 1147.391 Loop time of 54.0199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.006 hours/ns, 18.512 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.471 | 53.471 | 53.471 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40253 | 0.40253 | 0.40253 | 0.0 | 0.75 Other | | 0.03931 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556126 ave 556126 max 556126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556126 Ave neighs/atom = 139.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238749395408, Press = 1.81416136618284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 603000 -9021.8666 -9021.8666 -9183.6565 -9183.6565 312.99365 312.99365 94284.413 94284.413 1147.391 1147.391 604000 -9026.4263 -9026.4263 -9186.2098 -9186.2098 309.11202 309.11202 94271.721 94271.721 1983.5098 1983.5098 Loop time of 56.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.538 ns/day, 15.604 hours/ns, 17.801 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.547 | 55.547 | 55.547 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43531 | 0.43531 | 0.43531 | 0.0 | 0.77 Other | | 0.08349 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555710 ave 555710 max 555710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555710 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235991470102, Press = 1.77083368246374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 604000 -9026.4263 -9026.4263 -9186.2098 -9186.2098 309.11202 309.11202 94271.721 94271.721 1983.5098 1983.5098 605000 -9023.7322 -9023.7322 -9185.6589 -9185.6589 313.25818 313.25818 94336.974 94336.974 242.30433 242.30433 Loop time of 56.517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.699 hours/ns, 17.694 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.897 | 55.897 | 55.897 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085956 | 0.085956 | 0.085956 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48343 | 0.48343 | 0.48343 | 0.0 | 0.86 Other | | 0.05051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555736 ave 555736 max 555736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555736 Ave neighs/atom = 138.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234675069752, Press = 1.75014183873832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 605000 -9023.7322 -9023.7322 -9185.6589 -9185.6589 313.25818 313.25818 94336.974 94336.974 242.30433 242.30433 606000 -9026.7388 -9026.7388 -9190.2027 -9190.2027 316.232 316.232 94301.623 94301.623 868.82495 868.82495 Loop time of 55.2361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.343 hours/ns, 18.104 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.784 | 54.784 | 54.784 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30361 | 0.30361 | 0.30361 | 0.0 | 0.55 Other | | 0.04068 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555654 ave 555654 max 555654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555654 Ave neighs/atom = 138.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232843333945, Press = 1.80849893914633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 606000 -9026.7388 -9026.7388 -9190.2027 -9190.2027 316.232 316.232 94301.623 94301.623 868.82495 868.82495 607000 -9024.3829 -9024.3829 -9186.9791 -9186.9791 314.55331 314.55331 94240.737 94240.737 3116.6824 3116.6824 Loop time of 52.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.659 ns/day, 14.463 hours/ns, 19.206 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.505 | 51.505 | 51.505 | 0.0 | 98.92 Neigh | 0.038117 | 0.038117 | 0.038117 | 0.0 | 0.07 Comm | 0.059493 | 0.059493 | 0.059493 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39408 | 0.39408 | 0.39408 | 0.0 | 0.76 Other | | 0.07047 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555482 ave 555482 max 555482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555482 Ave neighs/atom = 138.87 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235997168325, Press = 1.77769346002859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 607000 -9024.3829 -9024.3829 -9186.9791 -9186.9791 314.55331 314.55331 94240.737 94240.737 3116.6824 3116.6824 608000 -9022.1756 -9022.1756 -9184.3537 -9184.3537 313.74451 313.74451 94354.273 94354.273 -539.02333 -539.02333 Loop time of 51.3903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.275 hours/ns, 19.459 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.921 | 50.921 | 50.921 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14632 | 0.14632 | 0.14632 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.47 Other | | 0.08092 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7133 ave 7133 max 7133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556078 ave 556078 max 556078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556078 Ave neighs/atom = 139.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235802265672, Press = 1.76485484329319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 608000 -9022.1756 -9022.1756 -9184.3537 -9184.3537 313.74451 313.74451 94354.273 94354.273 -539.02333 -539.02333 609000 -9027.3089 -9027.3089 -9188.8113 -9188.8113 312.43727 312.43727 94386.556 94386.556 -2529.9804 -2529.9804 Loop time of 48.2475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.402 hours/ns, 20.726 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.592 | 47.592 | 47.592 | 0.0 | 98.64 Neigh | 0.056004 | 0.056004 | 0.056004 | 0.0 | 0.12 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43142 | 0.43142 | 0.43142 | 0.0 | 0.89 Other | | 0.04051 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555342 ave 555342 max 555342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555342 Ave neighs/atom = 138.835 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238929012399, Press = 1.75274799497763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 609000 -9027.3089 -9027.3089 -9188.8113 -9188.8113 312.43727 312.43727 94386.556 94386.556 -2529.9804 -2529.9804 610000 -9023.7372 -9023.7372 -9184.1961 -9184.1961 310.41858 310.41858 94454.68 94454.68 -2362.4607 -2362.4607 Loop time of 47.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.273 hours/ns, 20.928 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.222 | 47.222 | 47.222 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086828 | 0.086828 | 0.086828 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42364 | 0.42364 | 0.42364 | 0.0 | 0.89 Other | | 0.05071 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554790 ave 554790 max 554790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554790 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236995389551, Press = 1.77786603645901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 610000 -9023.7372 -9023.7372 -9184.1961 -9184.1961 310.41858 310.41858 94454.68 94454.68 -2362.4607 -2362.4607 611000 -9022.3846 -9022.3846 -9186.6015 -9186.6015 317.68868 317.68868 94288.711 94288.711 2309.5537 2309.5537 Loop time of 48.3143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.421 hours/ns, 20.698 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.874 | 47.874 | 47.874 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046756 | 0.046756 | 0.046756 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35275 | 0.35275 | 0.35275 | 0.0 | 0.73 Other | | 0.04052 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555002 ave 555002 max 555002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555002 Ave neighs/atom = 138.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235677863853, Press = 1.72856982553162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 611000 -9022.3846 -9022.3846 -9186.6015 -9186.6015 317.68868 317.68868 94288.711 94288.711 2309.5537 2309.5537 612000 -9022.4995 -9022.4995 -9186.8758 -9186.8758 317.99706 317.99706 94291.709 94291.709 2346.1178 2346.1178 Loop time of 47.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.107 hours/ns, 21.193 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.724 | 46.724 | 46.724 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28307 | 0.28307 | 0.28307 | 0.0 | 0.60 Other | | 0.05067 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556050 ave 556050 max 556050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556050 Ave neighs/atom = 139.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236456647808, Press = 1.78869977268466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 612000 -9022.4995 -9022.4995 -9186.8758 -9186.8758 317.99706 317.99706 94291.709 94291.709 2346.1178 2346.1178 613000 -9022.4882 -9022.4882 -9184.8406 -9184.8406 314.08174 314.08174 94299.85 94299.85 1383.073 1383.073 Loop time of 43.6791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.133 hours/ns, 22.894 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.198 | 43.198 | 43.198 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086768 | 0.086768 | 0.086768 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35417 | 0.35417 | 0.35417 | 0.0 | 0.81 Other | | 0.04052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555810 ave 555810 max 555810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555810 Ave neighs/atom = 138.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236978120622, Press = 1.75525916815136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 613000 -9022.4882 -9022.4882 -9184.8406 -9184.8406 314.08174 314.08174 94299.85 94299.85 1383.073 1383.073 614000 -9025.8034 -9025.8034 -9191.5983 -9191.5983 320.74157 320.74157 94320.718 94320.718 -1435.3226 -1435.3226 Loop time of 39.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.002 hours/ns, 25.247 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.159 | 39.159 | 39.159 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28265 | 0.28265 | 0.28265 | 0.0 | 0.71 Other | | 0.03932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555800 ave 555800 max 555800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555800 Ave neighs/atom = 138.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236284189188, Press = 1.72030118858188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 614000 -9025.8034 -9025.8034 -9191.5983 -9191.5983 320.74157 320.74157 94320.718 94320.718 -1435.3226 -1435.3226 615000 -9024.2005 -9024.2005 -9187.0765 -9187.0765 315.09469 315.09469 94329.128 94329.128 -902.75476 -902.75476 Loop time of 40.0312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.120 hours/ns, 24.980 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.578 | 39.578 | 39.578 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30534 | 0.30534 | 0.30534 | 0.0 | 0.76 Other | | 0.0405 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555632 ave 555632 max 555632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555632 Ave neighs/atom = 138.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239428404466, Press = 1.75639928151641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 615000 -9024.2005 -9024.2005 -9187.0765 -9187.0765 315.09469 315.09469 94329.128 94329.128 -902.75476 -902.75476 616000 -9025.0533 -9025.0533 -9185.0742 -9185.0742 309.57134 309.57134 94341.835 94341.835 -1002.5196 -1002.5196 Loop time of 39.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.370 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.075 | 39.075 | 39.075 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087157 | 0.087157 | 0.087157 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2135 | 0.2135 | 0.2135 | 0.0 | 0.54 Other | | 0.04055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555538 ave 555538 max 555538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555538 Ave neighs/atom = 138.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240728137897, Press = 1.73605042848364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 616000 -9025.0533 -9025.0533 -9185.0742 -9185.0742 309.57134 309.57134 94341.835 94341.835 -1002.5196 -1002.5196 617000 -9024.9201 -9024.9201 -9187.7756 -9187.7756 315.05499 315.05499 94363.39 94363.39 362.19634 362.19634 Loop time of 35.9431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.404 ns/day, 9.984 hours/ns, 27.822 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.611 | 35.611 | 35.611 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067574 | 0.067574 | 0.067574 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22368 | 0.22368 | 0.22368 | 0.0 | 0.62 Other | | 0.04068 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555334 ave 555334 max 555334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555334 Ave neighs/atom = 138.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241562214995, Press = 1.79982320526828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 617000 -9024.9201 -9024.9201 -9187.7756 -9187.7756 315.05499 315.05499 94363.39 94363.39 362.19634 362.19634 618000 -9017.9115 -9017.9115 -9184.2136 -9184.2136 321.72266 321.72266 94296.168 94296.168 2527.8175 2527.8175 Loop time of 39.9453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.163 ns/day, 11.096 hours/ns, 25.034 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.533 | 39.533 | 39.533 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066765 | 0.066765 | 0.066765 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28467 | 0.28467 | 0.28467 | 0.0 | 0.71 Other | | 0.06048 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555386 ave 555386 max 555386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555386 Ave neighs/atom = 138.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242377184237, Press = 1.73405942483286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 618000 -9017.9115 -9017.9115 -9184.2136 -9184.2136 321.72266 321.72266 94296.168 94296.168 2527.8175 2527.8175 619000 -9026.7568 -9026.7568 -9188.0804 -9188.0804 312.09156 312.09156 94371.271 94371.271 -394.34328 -394.34328 Loop time of 39.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 2.200 ns/day, 10.909 hours/ns, 25.463 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.9 | 38.9 | 38.9 | 0.0 | 99.05 Neigh | 0.039377 | 0.039377 | 0.039377 | 0.0 | 0.10 Comm | 0.068182 | 0.068182 | 0.068182 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24421 | 0.24421 | 0.24421 | 0.0 | 0.62 Other | | 0.02051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7139 ave 7139 max 7139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555738 ave 555738 max 555738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555738 Ave neighs/atom = 138.935 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.245789599755, Press = 1.78560836493882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 619000 -9026.7568 -9026.7568 -9188.0804 -9188.0804 312.09156 312.09156 94371.271 94371.271 -394.34328 -394.34328 620000 -9022.4087 -9022.4087 -9188.6883 -9188.6883 321.67922 321.67922 94346.805 94346.805 -891.72842 -891.72842 Loop time of 37.1597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.826 | 36.826 | 36.826 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04726 | 0.04726 | 0.04726 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26523 | 0.26523 | 0.26523 | 0.0 | 0.71 Other | | 0.02091 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554952 ave 554952 max 554952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554952 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247573406339, Press = 1.73988493349161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 620000 -9022.4087 -9022.4087 -9188.6883 -9188.6883 321.67922 321.67922 94346.805 94346.805 -891.72842 -891.72842 621000 -9030.9911 -9030.9911 -9189.922 -9189.922 307.46269 307.46269 94361.595 94361.595 1333.574 1333.574 Loop time of 44.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.289 hours/ns, 22.604 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.651 | 43.651 | 43.651 | 0.0 | 98.67 Neigh | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.08 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38472 | 0.38472 | 0.38472 | 0.0 | 0.87 Other | | 0.02051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555866 ave 555866 max 555866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555866 Ave neighs/atom = 138.966 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24550954511, Press = 1.749285124747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 621000 -9030.9911 -9030.9911 -9189.922 -9189.922 307.46269 307.46269 94361.595 94361.595 1333.574 1333.574 622000 -9025.7181 -9025.7181 -9188.7332 -9188.7332 315.36382 315.36382 94336.294 94336.294 3142.5247 3142.5247 Loop time of 45.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.734 hours/ns, 21.814 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.23 | 45.23 | 45.23 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12728 | 0.12728 | 0.12728 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44494 | 0.44494 | 0.44494 | 0.0 | 0.97 Other | | 0.04052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555420 ave 555420 max 555420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555420 Ave neighs/atom = 138.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243778806066, Press = 1.74053263696586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 622000 -9025.7181 -9025.7181 -9188.7332 -9188.7332 315.36382 315.36382 94336.294 94336.294 3142.5247 3142.5247 623000 -9026.1518 -9026.1518 -9186.2842 -9186.2842 309.78701 309.78701 94373.78 94373.78 328.94382 328.94382 Loop time of 46.8886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.025 hours/ns, 21.327 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.308 | 46.308 | 46.308 | 0.0 | 98.76 Neigh | 0.055196 | 0.055196 | 0.055196 | 0.0 | 0.12 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39733 | 0.39733 | 0.39733 | 0.0 | 0.85 Other | | 0.02063 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555584 ave 555584 max 555584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555584 Ave neighs/atom = 138.896 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240057018042, Press = 1.69948335024781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 623000 -9026.1518 -9026.1518 -9186.2842 -9186.2842 309.78701 309.78701 94373.78 94373.78 328.94382 328.94382 624000 -9030.7406 -9030.7406 -9190.6016 -9190.6016 309.26201 309.26201 94356.097 94356.097 2695.0534 2695.0534 Loop time of 45.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.815 | 44.815 | 44.815 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30636 | 0.30636 | 0.30636 | 0.0 | 0.68 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555262 ave 555262 max 555262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555262 Ave neighs/atom = 138.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239481614075, Press = 1.69557488064358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 624000 -9030.7406 -9030.7406 -9190.6016 -9190.6016 309.26201 309.26201 94356.097 94356.097 2695.0534 2695.0534 625000 -9024.3019 -9024.3019 -9186.6759 -9186.6759 314.12344 314.12344 94418.011 94418.011 549.20276 549.20276 Loop time of 46.1297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.814 hours/ns, 21.678 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.595 | 45.595 | 45.595 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067212 | 0.067212 | 0.067212 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40608 | 0.40608 | 0.40608 | 0.0 | 0.88 Other | | 0.06095 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554956 ave 554956 max 554956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554956 Ave neighs/atom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238097503916, Press = 1.71254508819977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 625000 -9024.3019 -9024.3019 -9186.6759 -9186.6759 314.12344 314.12344 94418.011 94418.011 549.20276 549.20276 626000 -9034.0871 -9034.0871 -9196.1746 -9196.1746 313.56941 313.56941 94479.271 94479.271 -2113.0519 -2113.0519 Loop time of 46.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.935 hours/ns, 21.475 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.994 | 45.994 | 45.994 | 0.0 | 98.77 Neigh | 0.058332 | 0.058332 | 0.058332 | 0.0 | 0.13 Comm | 0.077656 | 0.077656 | 0.077656 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3949 | 0.3949 | 0.3949 | 0.0 | 0.85 Other | | 0.04081 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554848 ave 554848 max 554848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554848 Ave neighs/atom = 138.712 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236319599985, Press = 1.70958891523225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 626000 -9034.0871 -9034.0871 -9196.1746 -9196.1746 313.56941 313.56941 94479.271 94479.271 -2113.0519 -2113.0519 627000 -9028.522 -9028.522 -9193.566 -9193.566 319.28896 319.28896 94435.502 94435.502 -71.724814 -71.724814 Loop time of 43.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.095 hours/ns, 22.965 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.049 | 43.049 | 43.049 | 0.0 | 98.86 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 0.03 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32408 | 0.32408 | 0.32408 | 0.0 | 0.74 Other | | 0.04048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554820 ave 554820 max 554820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554820 Ave neighs/atom = 138.705 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233712290707, Press = 1.71221694688291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 627000 -9028.522 -9028.522 -9193.566 -9193.566 319.28896 319.28896 94435.502 94435.502 -71.724814 -71.724814 628000 -9036.816 -9036.816 -9194.3727 -9194.3727 304.80413 304.80413 94461.391 94461.391 1451.133 1451.133 Loop time of 44.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.284 hours/ns, 22.612 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.718 | 43.718 | 43.718 | 0.0 | 98.86 Neigh | 0.038915 | 0.038915 | 0.038915 | 0.0 | 0.09 Comm | 0.06842 | 0.06842 | 0.06842 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33828 | 0.33828 | 0.33828 | 0.0 | 0.76 Other | | 0.05997 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553900 ave 553900 max 553900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553900 Ave neighs/atom = 138.475 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231571578069, Press = 1.69648094357786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 628000 -9036.816 -9036.816 -9194.3727 -9194.3727 304.80413 304.80413 94461.391 94461.391 1451.133 1451.133 629000 -9027.6884 -9027.6884 -9188.7693 -9188.7693 311.62175 311.62175 94475.72 94475.72 445.64577 445.64577 Loop time of 48.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.499 hours/ns, 20.578 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.045 | 48.045 | 48.045 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087823 | 0.087823 | 0.087823 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 0.87 Other | | 0.04062 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554398 ave 554398 max 554398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554398 Ave neighs/atom = 138.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228855327709, Press = 1.73634351381763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 629000 -9027.6884 -9027.6884 -9188.7693 -9188.7693 311.62175 311.62175 94475.72 94475.72 445.64577 445.64577 630000 -9031.1913 -9031.1913 -9192.7853 -9192.7853 312.61465 312.61465 94591.794 94591.794 -3133.8458 -3133.8458 Loop time of 51.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.346 hours/ns, 19.363 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.095 | 51.095 | 51.095 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06677 | 0.06677 | 0.06677 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 0.82 Other | | 0.06057 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554808 ave 554808 max 554808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554808 Ave neighs/atom = 138.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228955438768, Press = 1.70405956937315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 630000 -9031.1913 -9031.1913 -9192.7853 -9192.7853 312.61465 312.61465 94591.794 94591.794 -3133.8458 -3133.8458 631000 -9027.6562 -9027.6562 -9193.475 -9193.475 320.78775 320.78775 94557.904 94557.904 -1519.5603 -1519.5603 Loop time of 48.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.456 hours/ns, 20.643 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.87 | 47.87 | 47.87 | 0.0 | 98.82 Neigh | 0.067802 | 0.067802 | 0.067802 | 0.0 | 0.14 Comm | 0.067226 | 0.067226 | 0.067226 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39691 | 0.39691 | 0.39691 | 0.0 | 0.82 Other | | 0.04025 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554282 ave 554282 max 554282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554282 Ave neighs/atom = 138.571 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228400505055, Press = 1.73657018902741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 631000 -9027.6562 -9027.6562 -9193.475 -9193.475 320.78775 320.78775 94557.904 94557.904 -1519.5603 -1519.5603 632000 -9034.8138 -9034.8138 -9194.481 -9194.481 308.88688 308.88688 94573.778 94573.778 1690.7233 1690.7233 Loop time of 47.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.289 hours/ns, 20.903 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.252 | 47.252 | 47.252 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.40068 | 0.40068 | 0.40068 | 0.0 | 0.84 Other | | 0.08078 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554158 ave 554158 max 554158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554158 Ave neighs/atom = 138.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228107365155, Press = 1.66067729037252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 632000 -9034.8138 -9034.8138 -9194.481 -9194.481 308.88688 308.88688 94573.778 94573.778 1690.7233 1690.7233 633000 -9033.0289 -9033.0289 -9194.9104 -9194.9104 313.17071 313.17071 94686.886 94686.886 -2962.2087 -2962.2087 Loop time of 46.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.875 hours/ns, 21.574 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.716 | 45.716 | 45.716 | 0.0 | 98.63 Neigh | 0.058612 | 0.058612 | 0.058612 | 0.0 | 0.13 Comm | 0.077841 | 0.077841 | 0.077841 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47796 | 0.47796 | 0.47796 | 0.0 | 1.03 Other | | 0.02042 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554410 ave 554410 max 554410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554410 Ave neighs/atom = 138.602 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228415767276, Press = 1.67274315792654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 633000 -9033.0289 -9033.0289 -9194.9104 -9194.9104 313.17071 313.17071 94686.886 94686.886 -2962.2087 -2962.2087 634000 -9035.4578 -9035.4578 -9198.6369 -9198.6369 315.68108 315.68108 94518.196 94518.196 206.23027 206.23027 Loop time of 45.6203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.672 hours/ns, 21.920 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.153 | 45.153 | 45.153 | 0.0 | 98.98 Neigh | 0.036436 | 0.036436 | 0.036436 | 0.0 | 0.08 Comm | 0.046942 | 0.046942 | 0.046942 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30298 | 0.30298 | 0.30298 | 0.0 | 0.66 Other | | 0.08054 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554232 ave 554232 max 554232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554232 Ave neighs/atom = 138.558 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227556235854, Press = 1.68067617030635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 634000 -9035.4578 -9035.4578 -9198.6369 -9198.6369 315.68108 315.68108 94518.196 94518.196 206.23027 206.23027 635000 -9035.0769 -9035.0769 -9195.0643 -9195.0643 309.50648 309.50648 94511.124 94511.124 640.04871 640.04871 Loop time of 53.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.625 ns/day, 14.774 hours/ns, 18.802 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.658 | 52.658 | 52.658 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41999 | 0.41999 | 0.41999 | 0.0 | 0.79 Other | | 0.04038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554432 ave 554432 max 554432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554432 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229254983478, Press = 1.72420645879403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 635000 -9035.0769 -9035.0769 -9195.0643 -9195.0643 309.50648 309.50648 94511.124 94511.124 640.04871 640.04871 636000 -9027.8528 -9027.8528 -9193.2897 -9193.2897 320.049 320.049 94469.752 94469.752 3728.5324 3728.5324 Loop time of 53.396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.832 hours/ns, 18.728 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.849 | 52.849 | 52.849 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42022 | 0.42022 | 0.42022 | 0.0 | 0.79 Other | | 0.02043 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7146 ave 7146 max 7146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554504 ave 554504 max 554504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554504 Ave neighs/atom = 138.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231383705768, Press = 1.71460922194349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 636000 -9027.8528 -9027.8528 -9193.2897 -9193.2897 320.049 320.049 94469.752 94469.752 3728.5324 3728.5324 637000 -9036.7531 -9036.7531 -9197.4882 -9197.4882 310.95281 310.95281 94572.849 94572.849 599.01006 599.01006 Loop time of 52.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.636 hours/ns, 18.978 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.081 | 52.081 | 52.081 | 0.0 | 98.84 Neigh | 0.058262 | 0.058262 | 0.058262 | 0.0 | 0.11 Comm | 0.067896 | 0.067896 | 0.067896 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42396 | 0.42396 | 0.42396 | 0.0 | 0.80 Other | | 0.06041 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554936 ave 554936 max 554936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554936 Ave neighs/atom = 138.734 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23378432591, Press = 1.71336531074499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 637000 -9036.7531 -9036.7531 -9197.4882 -9197.4882 310.95281 310.95281 94572.849 94572.849 599.01006 599.01006 638000 -9039.0222 -9039.0222 -9197.8563 -9197.8563 307.27531 307.27531 94564.063 94564.063 685.21327 685.21327 Loop time of 49.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.801 hours/ns, 20.127 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.152 | 49.152 | 49.152 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 0.78 Other | | 0.04013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553792 ave 553792 max 553792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553792 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233945744288, Press = 1.67283701047676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 638000 -9039.0222 -9039.0222 -9197.8563 -9197.8563 307.27531 307.27531 94564.063 94564.063 685.21327 685.21327 639000 -9029.6465 -9029.6465 -9191.2624 -9191.2624 312.65687 312.65687 94560.803 94560.803 -3632.0719 -3632.0719 Loop time of 49.0912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.636 hours/ns, 20.370 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.585 | 48.585 | 48.585 | 0.0 | 98.97 Neigh | 0.058821 | 0.058821 | 0.058821 | 0.0 | 0.12 Comm | 0.096633 | 0.096633 | 0.096633 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33024 | 0.33024 | 0.33024 | 0.0 | 0.67 Other | | 0.02039 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554596 ave 554596 max 554596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554596 Ave neighs/atom = 138.649 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234471957963, Press = 1.67495031700567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 639000 -9029.6465 -9029.6465 -9191.2624 -9191.2624 312.65687 312.65687 94560.803 94560.803 -3632.0719 -3632.0719 640000 -9034.7159 -9034.7159 -9196.8517 -9196.8517 313.66265 313.66265 94551.839 94551.839 -4077.0955 -4077.0955 Loop time of 49.3997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.722 hours/ns, 20.243 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.882 | 48.882 | 48.882 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33031 | 0.33031 | 0.33031 | 0.0 | 0.67 Other | | 0.04024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554170 ave 554170 max 554170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554170 Ave neighs/atom = 138.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234307709814, Press = 1.66004230417537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 640000 -9034.7159 -9034.7159 -9196.8517 -9196.8517 313.66265 313.66265 94551.839 94551.839 -4077.0955 -4077.0955 641000 -9035.1281 -9035.1281 -9198.6364 -9198.6364 316.31788 316.31788 94438.289 94438.289 -171.2206 -171.2206 Loop time of 48.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.347 hours/ns, 20.812 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.649 | 47.649 | 47.649 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086273 | 0.086273 | 0.086273 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27233 | 0.27233 | 0.27233 | 0.0 | 0.57 Other | | 0.04053 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554312 ave 554312 max 554312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554312 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23770623876, Press = 1.6494786462958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 641000 -9035.1281 -9035.1281 -9198.6364 -9198.6364 316.31788 316.31788 94438.289 94438.289 -171.2206 -171.2206 642000 -9031.1424 -9031.1424 -9194.5186 -9194.5186 316.06221 316.06221 94478.913 94478.913 -1860.9848 -1860.9848 Loop time of 45.9039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.751 hours/ns, 21.785 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.44 | 45.44 | 45.44 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29785 | 0.29785 | 0.29785 | 0.0 | 0.65 Other | | 0.06021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 555058 ave 555058 max 555058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555058 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23902426164, Press = 1.69256983690283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 642000 -9031.1424 -9031.1424 -9194.5186 -9194.5186 316.06221 316.06221 94478.913 94478.913 -1860.9848 -1860.9848 643000 -9038.467 -9038.467 -9197.6024 -9197.6024 307.8583 307.8583 94483.195 94483.195 2464.0945 2464.0945 Loop time of 42.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.918 hours/ns, 23.307 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.439 | 42.439 | 42.439 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086476 | 0.086476 | 0.086476 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32061 | 0.32061 | 0.32061 | 0.0 | 0.75 Other | | 0.06031 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554528 ave 554528 max 554528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554528 Ave neighs/atom = 138.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240684026899, Press = 1.71818527357635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 643000 -9038.467 -9038.467 -9197.6024 -9197.6024 307.8583 307.8583 94483.195 94483.195 2464.0945 2464.0945 644000 -9035.2214 -9035.2214 -9199.3911 -9199.3911 317.59747 317.59747 94583.755 94583.755 1145.498 1145.498 Loop time of 42.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.430 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.14 | 42.14 | 42.14 | 0.0 | 98.74 Neigh | 0.073593 | 0.073593 | 0.073593 | 0.0 | 0.17 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25861 | 0.25861 | 0.25861 | 0.0 | 0.61 Other | | 0.07991 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553542 ave 553542 max 553542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553542 Ave neighs/atom = 138.386 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242675307065, Press = 1.67734018897315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 644000 -9035.2214 -9035.2214 -9199.3911 -9199.3911 317.59747 317.59747 94583.755 94583.755 1145.498 1145.498 645000 -9037.7987 -9037.7987 -9201.4469 -9201.4469 316.58857 316.58857 94712.488 94712.488 -2783.7599 -2783.7599 Loop time of 45.8889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.397 | 45.397 | 45.397 | 0.0 | 98.93 Neigh | 0.058299 | 0.058299 | 0.058299 | 0.0 | 0.13 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25779 | 0.25779 | 0.25779 | 0.0 | 0.56 Other | | 0.03993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554442 ave 554442 max 554442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554442 Ave neighs/atom = 138.611 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243406179264, Press = 1.66130872425235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 645000 -9037.7987 -9037.7987 -9201.4469 -9201.4469 316.58857 316.58857 94712.488 94712.488 -2783.7599 -2783.7599 646000 -9036.9106 -9036.9106 -9200.0728 -9200.0728 315.6482 315.6482 94599.139 94599.139 -352.8225 -352.8225 Loop time of 48.5232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.479 hours/ns, 20.609 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.107 | 48.107 | 48.107 | 0.0 | 99.14 Neigh | 0.031704 | 0.031704 | 0.031704 | 0.0 | 0.07 Comm | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23824 | 0.23824 | 0.23824 | 0.0 | 0.49 Other | | 0.02012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554060 ave 554060 max 554060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554060 Ave neighs/atom = 138.515 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247225308087, Press = 1.70491520198128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 646000 -9036.9106 -9036.9106 -9200.0728 -9200.0728 315.6482 315.6482 94599.139 94599.139 -352.8225 -352.8225 647000 -9041.407 -9041.407 -9199.96 -9199.96 306.73168 306.73168 94627.136 94627.136 2399.2199 2399.2199 Loop time of 47.097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.083 hours/ns, 21.233 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.577 | 46.577 | 46.577 | 0.0 | 98.90 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 0.08 Comm | 0.06532 | 0.06532 | 0.06532 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37846 | 0.37846 | 0.37846 | 0.0 | 0.80 Other | | 0.04008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553174 ave 553174 max 553174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553174 Ave neighs/atom = 138.293 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248099489542, Press = 1.71497157763288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 647000 -9041.407 -9041.407 -9199.96 -9199.96 306.73168 306.73168 94627.136 94627.136 2399.2199 2399.2199 648000 -9040.5139 -9040.5139 -9202.7415 -9202.7415 313.84016 313.84016 94584.836 94584.836 833.06183 833.06183 Loop time of 47.9141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.309 hours/ns, 20.871 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.38 | 47.38 | 47.38 | 0.0 | 98.89 Neigh | 0.055569 | 0.055569 | 0.055569 | 0.0 | 0.12 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29892 | 0.29892 | 0.29892 | 0.0 | 0.62 Other | | 0.03348 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554084 ave 554084 max 554084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554084 Ave neighs/atom = 138.521 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250977682527, Press = 1.64380531378971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 648000 -9040.5139 -9040.5139 -9202.7415 -9202.7415 313.84016 313.84016 94584.836 94584.836 833.06183 833.06183 649000 -9039.6394 -9039.6394 -9202.8371 -9202.8371 315.71715 315.71715 94658.861 94658.861 934.50099 934.50099 Loop time of 47.5388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.205 hours/ns, 21.035 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.038 | 47.038 | 47.038 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096073 | 0.096073 | 0.096073 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36412 | 0.36412 | 0.36412 | 0.0 | 0.77 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553932 ave 553932 max 553932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553932 Ave neighs/atom = 138.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.251875843985, Press = 1.65759390635574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 649000 -9039.6394 -9039.6394 -9202.8371 -9202.8371 315.71715 315.71715 94658.861 94658.861 934.50099 934.50099 650000 -9042.6586 -9042.6586 -9205.8529 -9205.8529 315.71031 315.71031 94669.468 94669.468 -274.1024 -274.1024 Loop time of 47.2803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.133 hours/ns, 21.150 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.84 | 46.84 | 46.84 | 0.0 | 99.07 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 0.08 Comm | 0.045257 | 0.045257 | 0.045257 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31636 | 0.31636 | 0.31636 | 0.0 | 0.67 Other | | 0.04011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553166 ave 553166 max 553166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553166 Ave neighs/atom = 138.292 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253454390177, Press = 1.64555376230541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 650000 -9042.6586 -9042.6586 -9205.8529 -9205.8529 315.71031 315.71031 94669.468 94669.468 -274.1024 -274.1024 651000 -9046.4505 -9046.4505 -9206.5131 -9206.5131 309.65198 309.65198 94704.413 94704.413 -1067.1762 -1067.1762 Loop time of 47.1494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.097 hours/ns, 21.209 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.489 | 46.489 | 46.489 | 0.0 | 98.60 Neigh | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.08 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46904 | 0.46904 | 0.46904 | 0.0 | 0.99 Other | | 0.04006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553858 ave 553858 max 553858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553858 Ave neighs/atom = 138.464 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252484205948, Press = 1.61708824250593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 651000 -9046.4505 -9046.4505 -9206.5131 -9206.5131 309.65198 309.65198 94704.413 94704.413 -1067.1762 -1067.1762 652000 -9044.3232 -9044.3232 -9205.8022 -9205.8022 312.39199 312.39199 94638.089 94638.089 -1781.4125 -1781.4125 Loop time of 44.5942 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.387 hours/ns, 22.424 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.163 | 44.163 | 44.163 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044788 | 0.044788 | 0.044788 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35666 | 0.35666 | 0.35666 | 0.0 | 0.80 Other | | 0.03009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553284 ave 553284 max 553284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553284 Ave neighs/atom = 138.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254076645637, Press = 1.65576831599257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 652000 -9044.3232 -9044.3232 -9205.8022 -9205.8022 312.39199 312.39199 94638.089 94638.089 -1781.4125 -1781.4125 653000 -9036.6397 -9036.6397 -9203.6745 -9203.6745 323.14012 323.14012 94777.328 94777.328 -2588.0757 -2588.0757 Loop time of 46.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.802 hours/ns, 21.697 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.562 | 45.562 | 45.562 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40061 | 0.40061 | 0.40061 | 0.0 | 0.87 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553700 ave 553700 max 553700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553700 Ave neighs/atom = 138.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256103599106, Press = 1.59074223903131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 653000 -9036.6397 -9036.6397 -9203.6745 -9203.6745 323.14012 323.14012 94777.328 94777.328 -2588.0757 -2588.0757 654000 -9045.9696 -9045.9696 -9207.6679 -9207.6679 312.81634 312.81634 94701.803 94701.803 -604.9061 -604.9061 Loop time of 45.0431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.512 hours/ns, 22.201 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.541 | 44.541 | 44.541 | 0.0 | 98.88 Neigh | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.08 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31919 | 0.31919 | 0.31919 | 0.0 | 0.71 Other | | 0.04014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553600 ave 553600 max 553600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553600 Ave neighs/atom = 138.4 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256954037746, Press = 1.6086871478575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 654000 -9045.9696 -9045.9696 -9207.6679 -9207.6679 312.81634 312.81634 94701.803 94701.803 -604.9061 -604.9061 655000 -9042.7212 -9042.7212 -9205.0528 -9205.0528 314.04155 314.04155 94737.815 94737.815 325.05558 325.05558 Loop time of 43.6882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.185 | 43.185 | 43.185 | 0.0 | 98.85 Neigh | 0.048809 | 0.048809 | 0.048809 | 0.0 | 0.11 Comm | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23902 | 0.23902 | 0.23902 | 0.0 | 0.55 Other | | 0.05999 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553476 ave 553476 max 553476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553476 Ave neighs/atom = 138.369 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256785212175, Press = 1.66119604152668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 655000 -9042.7212 -9042.7212 -9205.0528 -9205.0528 314.04155 314.04155 94737.815 94737.815 325.05558 325.05558 656000 -9045.9874 -9045.9874 -9205.7469 -9205.7469 309.0655 309.0655 94674.848 94674.848 644.78296 644.78296 Loop time of 44.5025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.362 hours/ns, 22.471 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.008 | 44.008 | 44.008 | 0.0 | 98.89 Neigh | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.09 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28058 | 0.28058 | 0.28058 | 0.0 | 0.63 Other | | 0.04005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553498 ave 553498 max 553498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553498 Ave neighs/atom = 138.375 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254285452346, Press = 1.67152128955616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 656000 -9045.9874 -9045.9874 -9205.7469 -9205.7469 309.0655 309.0655 94674.848 94674.848 644.78296 644.78296 657000 -9042.6502 -9042.6502 -9201.9225 -9201.9225 308.12295 308.12295 94794.019 94794.019 -1356.7889 -1356.7889 Loop time of 40.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.429 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.501 | 40.501 | 40.501 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 0.68 Other | | 0.05055 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553778 ave 553778 max 553778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553778 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254241406739, Press = 1.62191109054534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 657000 -9042.6502 -9042.6502 -9201.9225 -9201.9225 308.12295 308.12295 94794.019 94794.019 -1356.7889 -1356.7889 658000 -9048.7467 -9048.7467 -9208.1927 -9208.1927 308.45899 308.45899 94621.911 94621.911 -707.65544 -707.65544 Loop time of 40.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.112 ns/day, 11.361 hours/ns, 24.449 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.56 | 40.56 | 40.56 | 0.0 | 99.17 Neigh | 0.037043 | 0.037043 | 0.037043 | 0.0 | 0.09 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23898 | 0.23898 | 0.23898 | 0.0 | 0.58 Other | | 0.01986 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553332 ave 553332 max 553332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553332 Ave neighs/atom = 138.333 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254155976577, Press = 1.63982371827142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 658000 -9048.7467 -9048.7467 -9208.1927 -9208.1927 308.45899 308.45899 94621.911 94621.911 -707.65544 -707.65544 659000 -9044.2467 -9044.2467 -9205.7356 -9205.7356 312.41133 312.41133 94731.301 94731.301 -262.20891 -262.20891 Loop time of 41.0486 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.402 hours/ns, 24.361 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.476 | 40.476 | 40.476 | 0.0 | 98.61 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.09 Comm | 0.085315 | 0.085315 | 0.085315 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42904 | 0.42904 | 0.42904 | 0.0 | 1.05 Other | | 0.01991 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553540 ave 553540 max 553540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553540 Ave neighs/atom = 138.385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.254223900978, Press = 1.63457849271151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 659000 -9044.2467 -9044.2467 -9205.7356 -9205.7356 312.41133 312.41133 94731.301 94731.301 -262.20891 -262.20891 660000 -9047.9986 -9047.9986 -9207.9998 -9207.9998 309.53324 309.53324 94865.007 94865.007 -2385.433 -2385.433 Loop time of 45.1493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.541 hours/ns, 22.149 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.662 | 44.662 | 44.662 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085753 | 0.085753 | 0.085753 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36093 | 0.36093 | 0.36093 | 0.0 | 0.80 Other | | 0.0403 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553196 ave 553196 max 553196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553196 Ave neighs/atom = 138.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.253378704036, Press = 1.58750423765379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 660000 -9047.9986 -9047.9986 -9207.9998 -9207.9998 309.53324 309.53324 94865.007 94865.007 -2385.433 -2385.433 661000 -9043.0256 -9043.0256 -9206.6189 -9206.6189 316.48235 316.48235 94679.858 94679.858 -2080.0125 -2080.0125 Loop time of 48.2491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.403 hours/ns, 20.726 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.674 | 47.674 | 47.674 | 0.0 | 98.81 Neigh | 0.037105 | 0.037105 | 0.037105 | 0.0 | 0.08 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.32 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.32127 | 0.32127 | 0.32127 | 0.0 | 0.67 Other | | 0.06029 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552932 ave 552932 max 552932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552932 Ave neighs/atom = 138.233 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.25212863598, Press = 1.63743297733107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 661000 -9043.0256 -9043.0256 -9206.6189 -9206.6189 316.48235 316.48235 94679.858 94679.858 -2080.0125 -2080.0125 662000 -9054.7182 -9054.7182 -9211.3483 -9211.3483 303.01145 303.01145 94726.565 94726.565 -484.66043 -484.66043 Loop time of 46.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.874 hours/ns, 21.577 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.848 | 45.848 | 45.848 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33157 | 0.33157 | 0.33157 | 0.0 | 0.72 Other | | 0.02033 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553718 ave 553718 max 553718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553718 Ave neighs/atom = 138.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.248717586243, Press = 1.63285210922258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 662000 -9054.7182 -9054.7182 -9211.3483 -9211.3483 303.01145 303.01145 94726.565 94726.565 -484.66043 -484.66043 663000 -9045.3457 -9045.3457 -9206.9706 -9206.9706 312.67428 312.67428 94817.499 94817.499 -1797.3657 -1797.3657 Loop time of 46.2532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.848 hours/ns, 21.620 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.786 | 45.786 | 45.786 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32059 | 0.32059 | 0.32059 | 0.0 | 0.69 Other | | 0.02108 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552976 ave 552976 max 552976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552976 Ave neighs/atom = 138.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246889739825, Press = 1.59397803664918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 663000 -9045.3457 -9045.3457 -9206.9706 -9206.9706 312.67428 312.67428 94817.499 94817.499 -1797.3657 -1797.3657 664000 -9050.3229 -9050.3229 -9211.2782 -9211.2782 311.37878 311.37878 94761.948 94761.948 1341.6503 1341.6503 Loop time of 48.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.131 | 48.131 | 48.131 | 0.0 | 98.82 Neigh | 0.077586 | 0.077586 | 0.077586 | 0.0 | 0.16 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33032 | 0.33032 | 0.33032 | 0.0 | 0.68 Other | | 0.06001 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553080 ave 553080 max 553080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553080 Ave neighs/atom = 138.27 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246133767156, Press = 1.59715964354954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 664000 -9050.3229 -9050.3229 -9211.2782 -9211.2782 311.37878 311.37878 94761.948 94761.948 1341.6503 1341.6503 665000 -9049.7529 -9049.7529 -9211.9199 -9211.9199 313.72301 313.72301 94873.152 94873.152 -4345.2471 -4345.2471 Loop time of 45.5369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.960 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.12 | 45.12 | 45.12 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096326 | 0.096326 | 0.096326 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26784 | 0.26784 | 0.26784 | 0.0 | 0.59 Other | | 0.05315 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553112 ave 553112 max 553112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553112 Ave neighs/atom = 138.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245533991707, Press = 1.6188418600786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 665000 -9049.7529 -9049.7529 -9211.9199 -9211.9199 313.72301 313.72301 94873.152 94873.152 -4345.2471 -4345.2471 666000 -9054.1903 -9054.1903 -9212.3059 -9212.3059 305.88535 305.88535 94840.498 94840.498 -1037.6377 -1037.6377 Loop time of 43.3353 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.038 hours/ns, 23.076 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.938 | 42.938 | 42.938 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085946 | 0.085946 | 0.085946 | 0.0 | 0.20 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29161 | 0.29161 | 0.29161 | 0.0 | 0.67 Other | | 0.02012 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552448 ave 552448 max 552448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552448 Ave neighs/atom = 138.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245399546056, Press = 1.6155230679157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 666000 -9054.1903 -9054.1903 -9212.3059 -9212.3059 305.88535 305.88535 94840.498 94840.498 -1037.6377 -1037.6377 667000 -9048.1328 -9048.1328 -9209.89 -9209.89 312.93042 312.93042 94855.428 94855.428 -844.51988 -844.51988 Loop time of 45.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.664 hours/ns, 21.935 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.079 | 45.079 | 45.079 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066304 | 0.066304 | 0.066304 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38374 | 0.38374 | 0.38374 | 0.0 | 0.84 Other | | 0.06036 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552500 ave 552500 max 552500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552500 Ave neighs/atom = 138.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243012870096, Press = 1.57781420738708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 667000 -9048.1328 -9048.1328 -9209.89 -9209.89 312.93042 312.93042 94855.428 94855.428 -844.51988 -844.51988 668000 -9049.4012 -9049.4012 -9211.2144 -9211.2144 313.03861 313.03861 94905.219 94905.219 -1911.2733 -1911.2733 Loop time of 45.2781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.577 hours/ns, 22.086 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.699 | 44.699 | 44.699 | 0.0 | 98.72 Neigh | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.08 Comm | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37366 | 0.37366 | 0.37366 | 0.0 | 0.83 Other | | 0.04031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552988 ave 552988 max 552988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552988 Ave neighs/atom = 138.247 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240953042461, Press = 1.61208128952943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 668000 -9049.4012 -9049.4012 -9211.2144 -9211.2144 313.03861 313.03861 94905.219 94905.219 -1911.2733 -1911.2733 669000 -9051.419 -9051.419 -9214.5263 -9214.5263 315.54217 315.54217 94744.346 94744.346 2678.3064 2678.3064 Loop time of 43.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.246 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.492 | 42.492 | 42.492 | 0.0 | 98.77 Neigh | 0.037679 | 0.037679 | 0.037679 | 0.0 | 0.09 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3627 | 0.3627 | 0.3627 | 0.0 | 0.84 Other | | 0.02044 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552906 ave 552906 max 552906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552906 Ave neighs/atom = 138.226 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239527906632, Press = 1.65002829096614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 669000 -9051.419 -9051.419 -9214.5263 -9214.5263 315.54217 315.54217 94744.346 94744.346 2678.3064 2678.3064 670000 -9051.1257 -9051.1257 -9212.7604 -9212.7604 312.69343 312.69343 94834.764 94834.764 2176.594 2176.594 Loop time of 39.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.920 hours/ns, 25.436 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.869 | 38.869 | 38.869 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085671 | 0.085671 | 0.085671 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33884 | 0.33884 | 0.33884 | 0.0 | 0.86 Other | | 0.02017 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553548 ave 553548 max 553548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553548 Ave neighs/atom = 138.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235960160391, Press = 1.59982747592286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 670000 -9051.1257 -9051.1257 -9212.7604 -9212.7604 312.69343 312.69343 94834.764 94834.764 2176.594 2176.594 671000 -9054.3164 -9054.3164 -9214.8386 -9214.8386 310.54117 310.54117 94875.803 94875.803 -2762.9288 -2762.9288 Loop time of 38.2943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.114 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.926 | 37.926 | 37.926 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.63 Other | | 0.04044 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552848 ave 552848 max 552848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552848 Ave neighs/atom = 138.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235394936732, Press = 1.56433459282396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 671000 -9054.3164 -9054.3164 -9214.8386 -9214.8386 310.54117 310.54117 94875.803 94875.803 -2762.9288 -2762.9288 672000 -9053.0531 -9053.0531 -9215.1291 -9215.1291 313.54697 313.54697 94916.535 94916.535 -2563.5323 -2563.5323 Loop time of 40.773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.119 ns/day, 11.326 hours/ns, 24.526 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.214 | 40.214 | 40.214 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32088 | 0.32088 | 0.32088 | 0.0 | 0.79 Other | | 0.08018 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552412 ave 552412 max 552412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552412 Ave neighs/atom = 138.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233831102331, Press = 1.58919940250917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 672000 -9053.0531 -9053.0531 -9215.1291 -9215.1291 313.54697 313.54697 94916.535 94916.535 -2563.5323 -2563.5323 673000 -9047.6032 -9047.6032 -9214.1067 -9214.1067 322.11235 322.11235 94908.617 94908.617 2647.4412 2647.4412 Loop time of 38.9751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.826 hours/ns, 25.657 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.58 | 38.58 | 38.58 | 0.0 | 98.99 Neigh | 0.037914 | 0.037914 | 0.037914 | 0.0 | 0.10 Comm | 0.04601 | 0.04601 | 0.04601 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2912 | 0.2912 | 0.2912 | 0.0 | 0.75 Other | | 0.02018 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553052 ave 553052 max 553052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553052 Ave neighs/atom = 138.263 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23230110701, Press = 1.60583737118983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 673000 -9047.6032 -9047.6032 -9214.1067 -9214.1067 322.11235 322.11235 94908.617 94908.617 2647.4412 2647.4412 674000 -9055.2841 -9055.2841 -9215.7023 -9215.7023 310.33976 310.33976 94892.008 94892.008 -327.47482 -327.47482 Loop time of 40.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.115 ns/day, 11.347 hours/ns, 24.480 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.442 | 40.442 | 40.442 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085986 | 0.085986 | 0.085986 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3013 | 0.3013 | 0.3013 | 0.0 | 0.74 Other | | 0.0201 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552394 ave 552394 max 552394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552394 Ave neighs/atom = 138.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230620689621, Press = 1.56878670406352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 674000 -9055.2841 -9055.2841 -9215.7023 -9215.7023 310.33976 310.33976 94892.008 94892.008 -327.47482 -327.47482 675000 -9048.3924 -9048.3924 -9211.2912 -9211.2912 315.13883 315.13883 94864.859 94864.859 1111.5162 1111.5162 Loop time of 40.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.216 hours/ns, 24.766 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.903 | 39.903 | 39.903 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27077 | 0.27077 | 0.27077 | 0.0 | 0.67 Other | | 0.09014 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552458 ave 552458 max 552458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552458 Ave neighs/atom = 138.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229570553064, Press = 1.64129263567361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 675000 -9048.3924 -9048.3924 -9211.2912 -9211.2912 315.13883 315.13883 94864.859 94864.859 1111.5162 1111.5162 676000 -9052.6393 -9052.6393 -9212.8303 -9212.8303 309.90037 309.90037 94888.242 94888.242 1102.0754 1102.0754 Loop time of 37.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.442 hours/ns, 26.601 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.205 | 37.205 | 37.205 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065609 | 0.065609 | 0.065609 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30257 | 0.30257 | 0.30257 | 0.0 | 0.80 Other | | 0.02019 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552492 ave 552492 max 552492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552492 Ave neighs/atom = 138.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228497894111, Press = 1.6426861645501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 676000 -9052.6393 -9052.6393 -9212.8303 -9212.8303 309.90037 309.90037 94888.242 94888.242 1102.0754 1102.0754 677000 -9047.8174 -9047.8174 -9210.8433 -9210.8433 315.38465 315.38465 94939.704 94939.704 1280.2081 1280.2081 Loop time of 36.9073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.095 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.578 | 36.578 | 36.578 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26293 | 0.26293 | 0.26293 | 0.0 | 0.71 Other | | 0.02024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552380 ave 552380 max 552380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552380 Ave neighs/atom = 138.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230462168246, Press = 1.59572211413978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 677000 -9047.8174 -9047.8174 -9210.8433 -9210.8433 315.38465 315.38465 94939.704 94939.704 1280.2081 1280.2081 678000 -9049.1257 -9049.1257 -9214.2287 -9214.2287 319.40295 319.40295 94891.095 94891.095 -1881.3593 -1881.3593 Loop time of 33.2149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.601 ns/day, 9.226 hours/ns, 30.107 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.809 | 32.809 | 32.809 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065436 | 0.065436 | 0.065436 | 0.0 | 0.20 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.31998 | 0.31998 | 0.31998 | 0.0 | 0.96 Other | | 0.02003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552186 ave 552186 max 552186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552186 Ave neighs/atom = 138.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230452698119, Press = 1.59473846583261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 678000 -9049.1257 -9049.1257 -9214.2287 -9214.2287 319.40295 319.40295 94891.095 94891.095 -1881.3593 -1881.3593 679000 -9053.859 -9053.859 -9212.0467 -9212.0467 306.02476 306.02476 94877.006 94877.006 -2943.6384 -2943.6384 Loop time of 38.488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.691 hours/ns, 25.982 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.052 | 38.052 | 38.052 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085592 | 0.085592 | 0.085592 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2903 | 0.2903 | 0.2903 | 0.0 | 0.75 Other | | 0.06025 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552384 ave 552384 max 552384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552384 Ave neighs/atom = 138.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230360317164, Press = 1.60325277119788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 679000 -9053.859 -9053.859 -9212.0467 -9212.0467 306.02476 306.02476 94877.006 94877.006 -2943.6384 -2943.6384 680000 -9052.3641 -9052.3641 -9212.0253 -9212.0253 308.87533 308.87533 94866.104 94866.104 -1105.9927 -1105.9927 Loop time of 35.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.846 hours/ns, 28.213 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.08 | 35.08 | 35.08 | 0.0 | 98.97 Neigh | 0.038154 | 0.038154 | 0.038154 | 0.0 | 0.11 Comm | 0.045991 | 0.045991 | 0.045991 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26036 | 0.26036 | 0.26036 | 0.0 | 0.73 Other | | 0.02017 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552570 ave 552570 max 552570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552570 Ave neighs/atom = 138.143 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229187615806, Press = 1.58904894400479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 680000 -9052.3641 -9052.3641 -9212.0253 -9212.0253 308.87533 308.87533 94866.104 94866.104 -1105.9927 -1105.9927 681000 -9054.7776 -9054.7776 -9216.9745 -9216.9745 313.78095 313.78095 94920.238 94920.238 -2036.4991 -2036.4991 Loop time of 34.196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.847 | 33.847 | 33.847 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086141 | 0.086141 | 0.086141 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.65 Other | | 0.04039 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552528 ave 552528 max 552528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552528 Ave neighs/atom = 138.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228272556859, Press = 1.57735498468994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 681000 -9054.7776 -9054.7776 -9216.9745 -9216.9745 313.78095 313.78095 94920.238 94920.238 -2036.4991 -2036.4991 682000 -9052.2107 -9052.2107 -9213.3076 -9213.3076 311.65297 311.65297 94778.347 94778.347 2545.529 2545.529 Loop time of 37.1455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.318 hours/ns, 26.921 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.769 | 36.769 | 36.769 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065816 | 0.065816 | 0.065816 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27083 | 0.27083 | 0.27083 | 0.0 | 0.73 Other | | 0.04023 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552044 ave 552044 max 552044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552044 Ave neighs/atom = 138.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226200276859, Press = 1.58295041129565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 682000 -9052.2107 -9052.2107 -9213.3076 -9213.3076 311.65297 311.65297 94778.347 94778.347 2545.529 2545.529 683000 -9044.7272 -9044.7272 -9211.9012 -9211.9012 323.40933 323.40933 94857.618 94857.618 474.70812 474.70812 Loop time of 37.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.376 hours/ns, 26.771 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.998 | 36.998 | 36.998 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.72 Other | | 0.02019 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553042 ave 553042 max 553042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553042 Ave neighs/atom = 138.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228303853456, Press = 1.57782613699574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 683000 -9044.7272 -9044.7272 -9211.9012 -9211.9012 323.40933 323.40933 94857.618 94857.618 474.70812 474.70812 684000 -9052.9949 -9052.9949 -9212.365 -9212.365 308.31229 308.31229 94954.786 94954.786 -518.59863 -518.59863 Loop time of 33.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.572 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.378 | 33.378 | 33.378 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065246 | 0.065246 | 0.065246 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30243 | 0.30243 | 0.30243 | 0.0 | 0.89 Other | | 0.07016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552654 ave 552654 max 552654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552654 Ave neighs/atom = 138.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230345906861, Press = 1.55802776683086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 684000 -9052.9949 -9052.9949 -9212.365 -9212.365 308.31229 308.31229 94954.786 94954.786 -518.59863 -518.59863 685000 -9046.4039 -9046.4039 -9210.4318 -9210.4318 317.32324 317.32324 94920.471 94920.471 -1216.7021 -1216.7021 Loop time of 33.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.128 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.757 | 32.757 | 32.757 | 0.0 | 98.69 Neigh | 0.075893 | 0.075893 | 0.075893 | 0.0 | 0.23 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20225 | 0.20225 | 0.20225 | 0.0 | 0.61 Other | | 0.05013 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552758 ave 552758 max 552758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552758 Ave neighs/atom = 138.19 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232804428455, Press = 1.57799106711981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 685000 -9046.4039 -9046.4039 -9210.4318 -9210.4318 317.32324 317.32324 94920.471 94920.471 -1216.7021 -1216.7021 686000 -9056.2128 -9056.2128 -9214.7308 -9214.7308 306.66389 306.66389 94925.35 94925.35 1238.5616 1238.5616 Loop time of 35.9242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.405 ns/day, 9.979 hours/ns, 27.836 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.495 | 35.495 | 35.495 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.84 Other | | 0.02028 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552458 ave 552458 max 552458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552458 Ave neighs/atom = 138.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233257783336, Press = 1.56742861225613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 686000 -9056.2128 -9056.2128 -9214.7308 -9214.7308 306.66389 306.66389 94925.35 94925.35 1238.5616 1238.5616 687000 -9051.9764 -9051.9764 -9213.6565 -9213.6565 312.78102 312.78102 94885.404 94885.404 -438.5683 -438.5683 Loop time of 35.1513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.448 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.726 | 34.726 | 34.726 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085265 | 0.085265 | 0.085265 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32008 | 0.32008 | 0.32008 | 0.0 | 0.91 Other | | 0.02032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552158 ave 552158 max 552158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552158 Ave neighs/atom = 138.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235003047827, Press = 1.58777805319675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 687000 -9051.9764 -9051.9764 -9213.6565 -9213.6565 312.78102 312.78102 94885.404 94885.404 -438.5683 -438.5683 688000 -9056.9689 -9056.9689 -9214.9829 -9214.9829 305.68876 305.68876 94941.29 94941.29 917.41114 917.41114 Loop time of 33.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.594 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.444 | 33.444 | 33.444 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085473 | 0.085473 | 0.085473 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24012 | 0.24012 | 0.24012 | 0.0 | 0.71 Other | | 0.0204 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552360 ave 552360 max 552360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552360 Ave neighs/atom = 138.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234879565304, Press = 1.56888830278885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 688000 -9056.9689 -9056.9689 -9214.9829 -9214.9829 305.68876 305.68876 94941.29 94941.29 917.41114 917.41114 689000 -9052.4633 -9052.4633 -9214.733 -9214.733 313.92175 313.92175 94922.851 94922.851 -647.79771 -647.79771 Loop time of 34.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.555 hours/ns, 29.072 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.111 | 34.111 | 34.111 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22057 | 0.22057 | 0.22057 | 0.0 | 0.64 Other | | 0.02017 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552096 ave 552096 max 552096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552096 Ave neighs/atom = 138.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23369875889, Press = 1.579321799942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 689000 -9052.4633 -9052.4633 -9214.733 -9214.733 313.92175 313.92175 94922.851 94922.851 -647.79771 -647.79771 690000 -9058.8494 -9058.8494 -9217.0334 -9217.0334 306.0176 306.0176 94842.778 94842.778 -65.644386 -65.644386 Loop time of 37.9821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.328 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.618 | 37.618 | 37.618 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12518 | 0.12518 | 0.12518 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2193 | 0.2193 | 0.2193 | 0.0 | 0.58 Other | | 0.02004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551954 ave 551954 max 551954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551954 Ave neighs/atom = 137.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230511051724, Press = 1.5573235163161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 690000 -9058.8494 -9058.8494 -9217.0334 -9217.0334 306.0176 306.0176 94842.778 94842.778 -65.644386 -65.644386 691000 -9053.8166 -9053.8166 -9215.8263 -9215.8263 313.41881 313.41881 94906.68 94906.68 -215.37899 -215.37899 Loop time of 31.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 2.768 ns/day, 8.672 hours/ns, 32.033 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046037 | 0.046037 | 0.046037 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24013 | 0.24013 | 0.24013 | 0.0 | 0.77 Other | | 0.02003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552700 ave 552700 max 552700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552700 Ave neighs/atom = 138.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229395263235, Press = 1.57005546325465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 691000 -9053.8166 -9053.8166 -9215.8263 -9215.8263 313.41881 313.41881 94906.68 94906.68 -215.37899 -215.37899 692000 -9052.3799 -9052.3799 -9214.724 -9214.724 314.06576 314.06576 94902.937 94902.937 -3005.2898 -3005.2898 Loop time of 40.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.146 hours/ns, 24.922 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.641 | 39.641 | 39.641 | 0.0 | 98.79 Neigh | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.10 Comm | 0.085808 | 0.085808 | 0.085808 | 0.0 | 0.21 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.30102 | 0.30102 | 0.30102 | 0.0 | 0.75 Other | | 0.06009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552122 ave 552122 max 552122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552122 Ave neighs/atom = 138.03 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229873506412, Press = 1.55834685367267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 692000 -9052.3799 -9052.3799 -9214.724 -9214.724 314.06576 314.06576 94902.937 94902.937 -3005.2898 -3005.2898 693000 -9058.7121 -9058.7121 -9220.9716 -9220.9716 313.90207 313.90207 94875.326 94875.326 1350.6746 1350.6746 Loop time of 41.0819 on 1 procs for 1000 steps with 4000 atoms Performance: 2.103 ns/day, 11.412 hours/ns, 24.342 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.537 | 40.537 | 40.537 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37826 | 0.37826 | 0.37826 | 0.0 | 0.92 Other | | 0.06044 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552712 ave 552712 max 552712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552712 Ave neighs/atom = 138.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226849573136, Press = 1.59628245080943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 693000 -9058.7121 -9058.7121 -9220.9716 -9220.9716 313.90207 313.90207 94875.326 94875.326 1350.6746 1350.6746 694000 -9054.3563 -9054.3563 -9214.0429 -9214.0429 308.92444 308.92444 94891.473 94891.473 -999.08063 -999.08063 Loop time of 45.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.673 hours/ns, 21.918 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.991 | 44.991 | 44.991 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094529 | 0.094529 | 0.094529 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45913 | 0.45913 | 0.45913 | 0.0 | 1.01 Other | | 0.08013 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552506 ave 552506 max 552506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552506 Ave neighs/atom = 138.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225428527542, Press = 1.55245592076462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 694000 -9054.3563 -9054.3563 -9214.0429 -9214.0429 308.92444 308.92444 94891.473 94891.473 -999.08063 -999.08063 695000 -9048.6896 -9048.6896 -9214.8108 -9214.8108 321.37267 321.37267 94798.889 94798.889 924.22334 924.22334 Loop time of 49.4874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.207 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.814 | 48.814 | 48.814 | 0.0 | 98.64 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.04 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.45918 | 0.45918 | 0.45918 | 0.0 | 0.93 Other | | 0.07004 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552874 ave 552874 max 552874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552874 Ave neighs/atom = 138.219 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224429665688, Press = 1.5540266735981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 695000 -9048.6896 -9048.6896 -9214.8108 -9214.8108 321.37267 321.37267 94798.889 94798.889 924.22334 924.22334 696000 -9056.2107 -9056.2107 -9218.8146 -9218.8146 314.56837 314.56837 94878.453 94878.453 927.25296 927.25296 Loop time of 48.1574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.377 hours/ns, 20.765 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.713 | 47.713 | 47.713 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28001 | 0.28001 | 0.28001 | 0.0 | 0.58 Other | | 0.01999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553286 ave 553286 max 553286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553286 Ave neighs/atom = 138.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226249614369, Press = 1.55522581670665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 696000 -9056.2107 -9056.2107 -9218.8146 -9218.8146 314.56837 314.56837 94878.453 94878.453 927.25296 927.25296 697000 -9048.7703 -9048.7703 -9214.106 -9214.106 319.85329 319.85329 94865.809 94865.809 1837.3017 1837.3017 Loop time of 49.638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.741 ns/day, 13.788 hours/ns, 20.146 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.136 | 49.136 | 49.136 | 0.0 | 98.99 Neigh | 0.037613 | 0.037613 | 0.037613 | 0.0 | 0.08 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31912 | 0.31912 | 0.31912 | 0.0 | 0.64 Other | | 0.05983 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552806 ave 552806 max 552806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552806 Ave neighs/atom = 138.202 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22874252281, Press = 1.56695067686802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 697000 -9048.7703 -9048.7703 -9214.106 -9214.106 319.85329 319.85329 94865.809 94865.809 1837.3017 1837.3017 698000 -9055.0297 -9055.0297 -9216.9952 -9216.9952 313.33316 313.33316 94809.87 94809.87 991.15482 991.15482 Loop time of 50.8739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.132 hours/ns, 19.656 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.266 | 50.266 | 50.266 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085259 | 0.085259 | 0.085259 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46242 | 0.46242 | 0.46242 | 0.0 | 0.91 Other | | 0.06018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552828 ave 552828 max 552828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552828 Ave neighs/atom = 138.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228946293024, Press = 1.57937112063736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 698000 -9055.0297 -9055.0297 -9216.9952 -9216.9952 313.33316 313.33316 94809.87 94809.87 991.15482 991.15482 699000 -9057.8571 -9057.8571 -9218.6869 -9218.6869 311.13613 311.13613 94921.787 94921.787 379.9155 379.9155 Loop time of 48.0751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.354 hours/ns, 20.801 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.529 | 47.529 | 47.529 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44098 | 0.44098 | 0.44098 | 0.0 | 0.92 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552934 ave 552934 max 552934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552934 Ave neighs/atom = 138.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228501572788, Press = 1.5201803011754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 699000 -9057.8571 -9057.8571 -9218.6869 -9218.6869 311.13613 311.13613 94921.787 94921.787 379.9155 379.9155 700000 -9056.7158 -9056.7158 -9215.8469 -9215.8469 307.84987 307.84987 94930.813 94930.813 -2515.5725 -2515.5725 Loop time of 46.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.975 | 45.975 | 45.975 | 0.0 | 98.92 Neigh | 0.038055 | 0.038055 | 0.038055 | 0.0 | 0.08 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29983 | 0.29983 | 0.29983 | 0.0 | 0.65 Other | | 0.0601 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7118 ave 7118 max 7118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552372 ave 552372 max 552372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552372 Ave neighs/atom = 138.093 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225225822299, Press = 1.51707927471288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 700000 -9056.7158 -9056.7158 -9215.8469 -9215.8469 307.84987 307.84987 94930.813 94930.813 -2515.5725 -2515.5725 701000 -9058.9111 -9058.9111 -9219.997 -9219.997 311.63153 311.63153 94894.528 94894.528 1317.4097 1317.4097 Loop time of 48.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.464 hours/ns, 20.632 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.955 | 47.955 | 47.955 | 0.0 | 98.94 Neigh | 0.038768 | 0.038768 | 0.038768 | 0.0 | 0.08 Comm | 0.065315 | 0.065315 | 0.065315 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37037 | 0.37037 | 0.37037 | 0.0 | 0.76 Other | | 0.04017 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552614 ave 552614 max 552614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552614 Ave neighs/atom = 138.154 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225457538512, Press = 1.50761284992241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 701000 -9058.9111 -9058.9111 -9219.997 -9219.997 311.63153 311.63153 94894.528 94894.528 1317.4097 1317.4097 702000 -9053.5323 -9053.5323 -9216.8829 -9216.8829 316.01287 316.01287 94887.187 94887.187 -1125.5802 -1125.5802 Loop time of 47.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.155 hours/ns, 21.115 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.777 | 46.777 | 46.777 | 0.0 | 98.77 Neigh | 0.056333 | 0.056333 | 0.056333 | 0.0 | 0.12 Comm | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42088 | 0.42088 | 0.42088 | 0.0 | 0.89 Other | | 0.0392 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552148 ave 552148 max 552148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552148 Ave neighs/atom = 138.037 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225167817203, Press = 1.47708768537006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 702000 -9053.5323 -9053.5323 -9216.8829 -9216.8829 316.01287 316.01287 94887.187 94887.187 -1125.5802 -1125.5802 703000 -9055.8786 -9055.8786 -9217.4869 -9217.4869 312.64222 312.64222 94944.3 94944.3 -1474.267 -1474.267 Loop time of 45.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.671 hours/ns, 21.922 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.143 | 45.143 | 45.143 | 0.0 | 98.96 Neigh | 0.036668 | 0.036668 | 0.036668 | 0.0 | 0.08 Comm | 0.085104 | 0.085104 | 0.085104 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3112 | 0.3112 | 0.3112 | 0.0 | 0.68 Other | | 0.03992 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552346 ave 552346 max 552346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552346 Ave neighs/atom = 138.087 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22666679367, Press = 1.49599214903723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 703000 -9055.8786 -9055.8786 -9217.4869 -9217.4869 312.64222 312.64222 94944.3 94944.3 -1474.267 -1474.267 704000 -9053.2967 -9053.2967 -9217.1745 -9217.1745 317.03267 317.03267 94933.497 94933.497 1208.2254 1208.2254 Loop time of 45.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.523 hours/ns, 22.181 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.493 | 44.493 | 44.493 | 0.0 | 98.69 Neigh | 0.057874 | 0.057874 | 0.057874 | 0.0 | 0.13 Comm | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.28 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.38715 | 0.38715 | 0.38715 | 0.0 | 0.86 Other | | 0.01983 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551914 ave 551914 max 551914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551914 Ave neighs/atom = 137.978 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226573734248, Press = 1.49926553733923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 704000 -9053.2967 -9053.2967 -9217.1745 -9217.1745 317.03267 317.03267 94933.497 94933.497 1208.2254 1208.2254 705000 -9060.5619 -9060.5619 -9220.7639 -9220.7639 309.92151 309.92151 94960.258 94960.258 1988.5399 1988.5399 Loop time of 45.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.529 hours/ns, 22.171 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.568 | 44.568 | 44.568 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045209 | 0.045209 | 0.045209 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47007 | 0.47007 | 0.47007 | 0.0 | 1.04 Other | | 0.02043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552050 ave 552050 max 552050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552050 Ave neighs/atom = 138.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226114170236, Press = 1.48627537860325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 705000 -9060.5619 -9060.5619 -9220.7639 -9220.7639 309.92151 309.92151 94960.258 94960.258 1988.5399 1988.5399 706000 -9052.8926 -9052.8926 -9215.8315 -9215.8315 315.21634 315.21634 94926.555 94926.555 904.71935 904.71935 Loop time of 47.579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.018 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.895 | 46.895 | 46.895 | 0.0 | 98.56 Neigh | 0.0582 | 0.0582 | 0.0582 | 0.0 | 0.12 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47035 | 0.47035 | 0.47035 | 0.0 | 0.99 Other | | 0.04011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552300 ave 552300 max 552300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552300 Ave neighs/atom = 138.075 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225053505817, Press = 1.55077445127771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 706000 -9052.8926 -9052.8926 -9215.8315 -9215.8315 315.21634 315.21634 94926.555 94926.555 904.71935 904.71935 707000 -9054.1367 -9054.1367 -9220.8296 -9220.8296 322.47878 322.47878 94864.952 94864.952 2933.4998 2933.4998 Loop time of 50.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.118 hours/ns, 19.675 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.401 | 50.401 | 50.401 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064397 | 0.064397 | 0.064397 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27995 | 0.27995 | 0.27995 | 0.0 | 0.55 Other | | 0.07985 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552392 ave 552392 max 552392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552392 Ave neighs/atom = 138.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225745208022, Press = 1.51323929388126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 707000 -9054.1367 -9054.1367 -9220.8296 -9220.8296 322.47878 322.47878 94864.952 94864.952 2933.4998 2933.4998 708000 -9062.8159 -9062.8159 -9222.3285 -9222.3285 308.58799 308.58799 94958.151 94958.151 1133.8002 1133.8002 Loop time of 52.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.552 hours/ns, 19.089 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.73 | 51.73 | 51.73 | 0.0 | 98.75 Neigh | 0.036857 | 0.036857 | 0.036857 | 0.0 | 0.07 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42115 | 0.42115 | 0.42115 | 0.0 | 0.80 Other | | 0.06017 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551504 ave 551504 max 551504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551504 Ave neighs/atom = 137.876 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223321572533, Press = 1.54081569835498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 708000 -9062.8159 -9062.8159 -9222.3285 -9222.3285 308.58799 308.58799 94958.151 94958.151 1133.8002 1133.8002 709000 -9056.2479 -9056.2479 -9220.3933 -9220.3933 317.5504 317.5504 95042.636 95042.636 -4198.9895 -4198.9895 Loop time of 50.8309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.120 hours/ns, 19.673 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.218 | 50.218 | 50.218 | 0.0 | 98.79 Neigh | 0.036076 | 0.036076 | 0.036076 | 0.0 | 0.07 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38127 | 0.38127 | 0.38127 | 0.0 | 0.75 Other | | 0.06008 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552122 ave 552122 max 552122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552122 Ave neighs/atom = 138.03 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224299912273, Press = 1.52622019587761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 709000 -9056.2479 -9056.2479 -9220.3933 -9220.3933 317.5504 317.5504 95042.636 95042.636 -4198.9895 -4198.9895 710000 -9060.5613 -9060.5613 -9222.4938 -9222.4938 313.26925 313.26925 94943.355 94943.355 299.58609 299.58609 Loop time of 53.1212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.756 hours/ns, 18.825 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.471 | 52.471 | 52.471 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085271 | 0.085271 | 0.085271 | 0.0 | 0.16 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.50419 | 0.50419 | 0.50419 | 0.0 | 0.95 Other | | 0.06055 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7115 ave 7115 max 7115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551634 ave 551634 max 551634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551634 Ave neighs/atom = 137.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223706354699, Press = 1.50716923455952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 710000 -9060.5613 -9060.5613 -9222.4938 -9222.4938 313.26925 313.26925 94943.355 94943.355 299.58609 299.58609 711000 -9057.8692 -9057.8692 -9218.6508 -9218.6508 311.04302 311.04302 94911.542 94911.542 -903.60786 -903.60786 Loop time of 51.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.176 hours/ns, 19.594 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.59 | 50.59 | 50.59 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31967 | 0.31967 | 0.31967 | 0.0 | 0.63 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552126 ave 552126 max 552126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552126 Ave neighs/atom = 138.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221884396288, Press = 1.51989492573693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 711000 -9057.8692 -9057.8692 -9218.6508 -9218.6508 311.04302 311.04302 94911.542 94911.542 -903.60786 -903.60786 712000 -9055.7697 -9055.7697 -9216.7545 -9216.7545 311.43595 311.43595 95013.584 95013.584 -5365.2808 -5365.2808 Loop time of 49.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.743 ns/day, 13.766 hours/ns, 20.179 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.892 | 48.892 | 48.892 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055396 | 0.055396 | 0.055396 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56793 | 0.56793 | 0.56793 | 0.0 | 1.15 Other | | 0.04025 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552330 ave 552330 max 552330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552330 Ave neighs/atom = 138.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220514046856, Press = 1.46287323435934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 712000 -9055.7697 -9055.7697 -9216.7545 -9216.7545 311.43595 311.43595 95013.584 95013.584 -5365.2808 -5365.2808 713000 -9057.7592 -9057.7592 -9219.6349 -9219.6349 313.1597 313.1597 94930.035 94930.035 238.0753 238.0753 Loop time of 52.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.537 hours/ns, 19.108 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.853 | 51.853 | 51.853 | 0.0 | 99.08 Neigh | 0.034726 | 0.034726 | 0.034726 | 0.0 | 0.07 Comm | 0.045024 | 0.045024 | 0.045024 | 0.0 | 0.09 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.34075 | 0.34075 | 0.34075 | 0.0 | 0.65 Other | | 0.06041 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551848 ave 551848 max 551848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551848 Ave neighs/atom = 137.962 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222262750349, Press = 1.51201467344215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 713000 -9057.7592 -9057.7592 -9219.6349 -9219.6349 313.1597 313.1597 94930.035 94930.035 238.0753 238.0753 714000 -9059.9687 -9059.9687 -9223.3699 -9223.3699 316.11063 316.11063 94922.223 94922.223 -765.11146 -765.11146 Loop time of 51.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.247 hours/ns, 19.498 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.712 | 50.712 | 50.712 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085366 | 0.085366 | 0.085366 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42936 | 0.42936 | 0.42936 | 0.0 | 0.84 Other | | 0.0613 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552002 ave 552002 max 552002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552002 Ave neighs/atom = 138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221529386557, Press = 1.50204186249767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 714000 -9059.9687 -9059.9687 -9223.3699 -9223.3699 316.11063 316.11063 94922.223 94922.223 -765.11146 -765.11146 715000 -9060.9038 -9060.9038 -9222.595 -9222.595 312.80252 312.80252 94977.639 94977.639 604.61063 604.61063 Loop time of 51.548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.002 | 51.002 | 51.002 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14423 | 0.14423 | 0.14423 | 0.0 | 0.28 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.36122 | 0.36122 | 0.36122 | 0.0 | 0.70 Other | | 0.04043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7125 ave 7125 max 7125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552222 ave 552222 max 552222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552222 Ave neighs/atom = 138.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222793946314, Press = 1.55480374552325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 715000 -9060.9038 -9060.9038 -9222.595 -9222.595 312.80252 312.80252 94977.639 94977.639 604.61063 604.61063 716000 -9056.3606 -9056.3606 -9216.4113 -9216.4113 309.62895 309.62895 94927.686 94927.686 -1304.4935 -1304.4935 Loop time of 51.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.405 hours/ns, 19.283 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.456 | 51.456 | 51.456 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22903 | 0.22903 | 0.22903 | 0.0 | 0.44 Other | | 0.04997 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551968 ave 551968 max 551968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551968 Ave neighs/atom = 137.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223333856263, Press = 1.49050777697614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 716000 -9056.3606 -9056.3606 -9216.4113 -9216.4113 309.62895 309.62895 94927.686 94927.686 -1304.4935 -1304.4935 717000 -9057.0943 -9057.0943 -9218.3252 -9218.3252 311.91198 311.91198 94911.18 94911.18 2129.8576 2129.8576 Loop time of 51.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.521 | 51.521 | 51.521 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29971 | 0.29971 | 0.29971 | 0.0 | 0.58 Other | | 0.06007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552220 ave 552220 max 552220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552220 Ave neighs/atom = 138.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22632727068, Press = 1.50678092291046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 717000 -9057.0943 -9057.0943 -9218.3252 -9218.3252 311.91198 311.91198 94911.18 94911.18 2129.8576 2129.8576 718000 -9060.8031 -9060.8031 -9221.3929 -9221.3929 310.67184 310.67184 94918.712 94918.712 -1070.4817 -1070.4817 Loop time of 51.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.303 hours/ns, 19.421 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.022 | 51.022 | 51.022 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08496 | 0.08496 | 0.08496 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36369 | 0.36369 | 0.36369 | 0.0 | 0.71 Other | | 0.02002 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552316 ave 552316 max 552316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552316 Ave neighs/atom = 138.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226411770919, Press = 1.52323969980021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 718000 -9060.8031 -9060.8031 -9221.3929 -9221.3929 310.67184 310.67184 94918.712 94918.712 -1070.4817 -1070.4817 719000 -9057.8421 -9057.8421 -9220.4395 -9220.4395 314.55556 314.55556 94894.294 94894.294 2660.0582 2660.0582 Loop time of 47.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.098 hours/ns, 21.207 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.618 | 46.618 | 46.618 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075003 | 0.075003 | 0.075003 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44119 | 0.44119 | 0.44119 | 0.0 | 0.94 Other | | 0.02016 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552398 ave 552398 max 552398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552398 Ave neighs/atom = 138.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227302048718, Press = 1.53916576302759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 719000 -9057.8421 -9057.8421 -9220.4395 -9220.4395 314.55556 314.55556 94894.294 94894.294 2660.0582 2660.0582 720000 -9059.0551 -9059.0551 -9220.3116 -9220.3116 311.96174 311.96174 94892.482 94892.482 55.39984 55.39984 Loop time of 47.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.118 hours/ns, 21.175 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.732 | 46.732 | 46.732 | 0.0 | 98.95 Neigh | 0.037833 | 0.037833 | 0.037833 | 0.0 | 0.08 Comm | 0.065338 | 0.065338 | 0.065338 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37147 | 0.37147 | 0.37147 | 0.0 | 0.79 Other | | 0.02004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552118 ave 552118 max 552118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552118 Ave neighs/atom = 138.03 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225351117587, Press = 1.48062427450242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 720000 -9059.0551 -9059.0551 -9220.3116 -9220.3116 311.96174 311.96174 94892.482 94892.482 55.39984 55.39984 721000 -9058.6859 -9058.6859 -9219.1042 -9219.1042 310.34005 310.34005 94901.87 94901.87 493.1899 493.1899 Loop time of 47.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.082 hours/ns, 21.234 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.449 | 46.449 | 46.449 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064751 | 0.064751 | 0.064751 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53998 | 0.53998 | 0.53998 | 0.0 | 1.15 Other | | 0.03995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552314 ave 552314 max 552314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552314 Ave neighs/atom = 138.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227929492901, Press = 1.45622855019328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 721000 -9058.6859 -9058.6859 -9219.1042 -9219.1042 310.34005 310.34005 94901.87 94901.87 493.1899 493.1899 722000 -9055.1484 -9055.1484 -9217.4024 -9217.4024 313.89146 313.89146 94972.254 94972.254 -1284.4049 -1284.4049 Loop time of 48.2419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.401 hours/ns, 20.729 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.746 | 47.746 | 47.746 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29002 | 0.29002 | 0.29002 | 0.0 | 0.60 Other | | 0.06037 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552392 ave 552392 max 552392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552392 Ave neighs/atom = 138.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228918072821, Press = 1.54143321666565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 722000 -9055.1484 -9055.1484 -9217.4024 -9217.4024 313.89146 313.89146 94972.254 94972.254 -1284.4049 -1284.4049 723000 -9060.7609 -9060.7609 -9219.2179 -9219.2179 306.54574 306.54574 94918.59 94918.59 -891.077 -891.077 Loop time of 49.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.732 ns/day, 13.857 hours/ns, 20.045 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.367 | 49.367 | 49.367 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11497 | 0.11497 | 0.11497 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38472 | 0.38472 | 0.38472 | 0.0 | 0.77 Other | | 0.02026 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551934 ave 551934 max 551934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551934 Ave neighs/atom = 137.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230453485738, Press = 1.51756436783452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 723000 -9060.7609 -9060.7609 -9219.2179 -9219.2179 306.54574 306.54574 94918.59 94918.59 -891.077 -891.077 724000 -9052.2446 -9052.2446 -9216.4812 -9216.4812 317.72686 317.72686 95037.224 95037.224 -720.02508 -720.02508 Loop time of 53.8159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.605 ns/day, 14.949 hours/ns, 18.582 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.1 | 53.1 | 53.1 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.29 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44027 | 0.44027 | 0.44027 | 0.0 | 0.82 Other | | 0.1202 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552514 ave 552514 max 552514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552514 Ave neighs/atom = 138.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231826594478, Press = 1.51692655614881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 724000 -9052.2446 -9052.2446 -9216.4812 -9216.4812 317.72686 317.72686 95037.224 95037.224 -720.02508 -720.02508 725000 -9059.7734 -9059.7734 -9221.6351 -9221.6351 313.13239 313.13239 94927.473 94927.473 1328.8294 1328.8294 Loop time of 53.671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.909 hours/ns, 18.632 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.154 | 53.154 | 53.154 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085598 | 0.085598 | 0.085598 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41112 | 0.41112 | 0.41112 | 0.0 | 0.77 Other | | 0.02006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551670 ave 551670 max 551670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551670 Ave neighs/atom = 137.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233419917309, Press = 1.54989958272143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 725000 -9059.7734 -9059.7734 -9221.6351 -9221.6351 313.13239 313.13239 94927.473 94927.473 1328.8294 1328.8294 726000 -9059.0407 -9059.0407 -9219.2161 -9219.2161 309.87028 309.87028 94942.308 94942.308 1233.8983 1233.8983 Loop time of 54.616 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.171 hours/ns, 18.310 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.969 | 53.969 | 53.969 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43077 | 0.43077 | 0.43077 | 0.0 | 0.79 Other | | 0.02022 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552394 ave 552394 max 552394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552394 Ave neighs/atom = 138.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232751619792, Press = 1.50151529336494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 726000 -9059.0407 -9059.0407 -9219.2161 -9219.2161 309.87028 309.87028 94942.308 94942.308 1233.8983 1233.8983 727000 -9059.0448 -9059.0448 -9217.6231 -9217.6231 306.78042 306.78042 95079.736 95079.736 -1486.5326 -1486.5326 Loop time of 52.1192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.187 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.437 | 51.437 | 51.437 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48575 | 0.48575 | 0.48575 | 0.0 | 0.93 Other | | 0.04047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552246 ave 552246 max 552246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552246 Ave neighs/atom = 138.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234516971749, Press = 1.49492546610608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 727000 -9059.0448 -9059.0448 -9217.6231 -9217.6231 306.78042 306.78042 95079.736 95079.736 -1486.5326 -1486.5326 728000 -9055.5483 -9055.5483 -9218.9189 -9218.9189 316.05153 316.05153 94983.988 94983.988 -1462.6062 -1462.6062 Loop time of 52.6376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.622 hours/ns, 18.998 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.073 | 52.073 | 52.073 | 0.0 | 98.93 Neigh | 0.095951 | 0.095951 | 0.095951 | 0.0 | 0.18 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32178 | 0.32178 | 0.32178 | 0.0 | 0.61 Other | | 0.0401 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7134 ave 7134 max 7134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551718 ave 551718 max 551718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551718 Ave neighs/atom = 137.929 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234505081908, Press = 1.48030172199062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 728000 -9055.5483 -9055.5483 -9218.9189 -9218.9189 316.05153 316.05153 94983.988 94983.988 -1462.6062 -1462.6062 729000 -9060.2383 -9060.2383 -9218.8121 -9218.8121 306.77173 306.77173 94945.211 94945.211 4137.0205 4137.0205 Loop time of 52.6841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.634 hours/ns, 18.981 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.181 | 52.181 | 52.181 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31785 | 0.31785 | 0.31785 | 0.0 | 0.60 Other | | 0.02001 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551924 ave 551924 max 551924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551924 Ave neighs/atom = 137.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233403902463, Press = 1.45622918786083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 729000 -9060.2383 -9060.2383 -9218.8121 -9218.8121 306.77173 306.77173 94945.211 94945.211 4137.0205 4137.0205 730000 -9060.9465 -9060.9465 -9221.2134 -9221.2134 310.04729 310.04729 95036.366 95036.366 -2567.1429 -2567.1429 Loop time of 51.8537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.404 hours/ns, 19.285 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.327 | 51.327 | 51.327 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085627 | 0.085627 | 0.085627 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38036 | 0.38036 | 0.38036 | 0.0 | 0.73 Other | | 0.0605 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552156 ave 552156 max 552156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552156 Ave neighs/atom = 138.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234853809677, Press = 1.48518261286525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 730000 -9060.9465 -9060.9465 -9221.2134 -9221.2134 310.04729 310.04729 95036.366 95036.366 -2567.1429 -2567.1429 731000 -9062.176 -9062.176 -9223.1687 -9223.1687 311.45131 311.45131 95032.794 95032.794 -850.86487 -850.86487 Loop time of 50.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.031 hours/ns, 19.798 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.892 | 49.892 | 49.892 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17679 | 0.17679 | 0.17679 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 0.76 Other | | 0.0604 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551744 ave 551744 max 551744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551744 Ave neighs/atom = 137.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234256103889, Press = 1.44630119024838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 731000 -9062.176 -9062.176 -9223.1687 -9223.1687 311.45131 311.45131 95032.794 95032.794 -850.86487 -850.86487 732000 -9059.548 -9059.548 -9219.4504 -9219.4504 309.34205 309.34205 94883.11 94883.11 287.52974 287.52974 Loop time of 49.2539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.682 hours/ns, 20.303 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.7 | 48.7 | 48.7 | 0.0 | 98.88 Neigh | 0.03675 | 0.03675 | 0.03675 | 0.0 | 0.07 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35666 | 0.35666 | 0.35666 | 0.0 | 0.72 Other | | 0.06022 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551952 ave 551952 max 551952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551952 Ave neighs/atom = 137.988 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231470318014, Press = 1.47943232214013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 732000 -9059.548 -9059.548 -9219.4504 -9219.4504 309.34205 309.34205 94883.11 94883.11 287.52974 287.52974 733000 -9059.1621 -9059.1621 -9223.1697 -9223.1697 317.28379 317.28379 94978.965 94978.965 83.923354 83.923354 Loop time of 50.1148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.921 hours/ns, 19.954 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.526 | 49.526 | 49.526 | 0.0 | 98.82 Neigh | 0.058429 | 0.058429 | 0.058429 | 0.0 | 0.12 Comm | 0.064876 | 0.064876 | 0.064876 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41504 | 0.41504 | 0.41504 | 0.0 | 0.83 Other | | 0.05047 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551610 ave 551610 max 551610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551610 Ave neighs/atom = 137.903 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23216634426, Press = 1.4979936680761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 733000 -9059.1621 -9059.1621 -9223.1697 -9223.1697 317.28379 317.28379 94978.965 94978.965 83.923354 83.923354 734000 -9053.9897 -9053.9897 -9218.2806 -9218.2806 317.83192 317.83192 95068.727 95068.727 -1994.0285 -1994.0285 Loop time of 50.9049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.140 hours/ns, 19.644 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.409 | 50.409 | 50.409 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085881 | 0.085881 | 0.085881 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35387 | 0.35387 | 0.35387 | 0.0 | 0.70 Other | | 0.05577 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551986 ave 551986 max 551986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551986 Ave neighs/atom = 137.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233417014416, Press = 1.45064966089361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 734000 -9053.9897 -9053.9897 -9218.2806 -9218.2806 317.83192 317.83192 95068.727 95068.727 -1994.0285 -1994.0285 735000 -9058.1753 -9058.1753 -9220.7049 -9220.7049 314.42465 314.42465 94963.757 94963.757 1529.6912 1529.6912 Loop time of 50.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.134 hours/ns, 19.653 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.422 | 50.422 | 50.422 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28155 | 0.28155 | 0.28155 | 0.0 | 0.55 Other | | 0.05167 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551566 ave 551566 max 551566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551566 Ave neighs/atom = 137.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232178551394, Press = 1.48874706620183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 735000 -9058.1753 -9058.1753 -9220.7049 -9220.7049 314.42465 314.42465 94963.757 94963.757 1529.6912 1529.6912 736000 -9062.0847 -9062.0847 -9224.1073 -9224.1073 313.44369 313.44369 94998.31 94998.31 -683.05286 -683.05286 Loop time of 47.9307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.314 hours/ns, 20.863 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.415 | 47.415 | 47.415 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0453 | 0.0453 | 0.0453 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38976 | 0.38976 | 0.38976 | 0.0 | 0.81 Other | | 0.08025 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551820 ave 551820 max 551820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551820 Ave neighs/atom = 137.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230641376658, Press = 1.49131558759427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 736000 -9062.0847 -9062.0847 -9224.1073 -9224.1073 313.44369 313.44369 94998.31 94998.31 -683.05286 -683.05286 737000 -9057.4716 -9057.4716 -9218.7935 -9218.7935 312.08814 312.08814 94988.08 94988.08 1750.2737 1750.2737 Loop time of 49.5394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.761 hours/ns, 20.186 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.102 | 49.102 | 49.102 | 0.0 | 99.12 Neigh | 0.049206 | 0.049206 | 0.049206 | 0.0 | 0.10 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26181 | 0.26181 | 0.26181 | 0.0 | 0.53 Other | | 0.02009 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552168 ave 552168 max 552168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552168 Ave neighs/atom = 138.042 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228430671901, Press = 1.4736509569108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 737000 -9057.4716 -9057.4716 -9218.7935 -9218.7935 312.08814 312.08814 94988.08 94988.08 1750.2737 1750.2737 738000 -9060.3112 -9060.3112 -9223.2094 -9223.2094 315.13764 315.13764 94934.528 94934.528 -1204.7397 -1204.7397 Loop time of 48.0948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.360 hours/ns, 20.792 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.707 | 47.707 | 47.707 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085698 | 0.085698 | 0.085698 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28226 | 0.28226 | 0.28226 | 0.0 | 0.59 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551874 ave 551874 max 551874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551874 Ave neighs/atom = 137.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228824551598, Press = 1.44036440190842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 738000 -9060.3112 -9060.3112 -9223.2094 -9223.2094 315.13764 315.13764 94934.528 94934.528 -1204.7397 -1204.7397 739000 -9059.965 -9059.965 -9220.6238 -9220.6238 310.80536 310.80536 94936.539 94936.539 -1157.2806 -1157.2806 Loop time of 47.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.362 | 47.362 | 47.362 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.41121 | 0.41121 | 0.41121 | 0.0 | 0.86 Other | | 0.0602 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552188 ave 552188 max 552188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552188 Ave neighs/atom = 138.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22741122528, Press = 1.422827809531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 739000 -9059.965 -9059.965 -9220.6238 -9220.6238 310.80536 310.80536 94936.539 94936.539 -1157.2806 -1157.2806 740000 -9061.4127 -9061.4127 -9223.4771 -9223.4771 313.52471 313.52471 94939.092 94939.092 1699.3991 1699.3991 Loop time of 48.0417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.815 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.549 | 47.549 | 47.549 | 0.0 | 98.97 Neigh | 0.075377 | 0.075377 | 0.075377 | 0.0 | 0.16 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26111 | 0.26111 | 0.26111 | 0.0 | 0.54 Other | | 0.04005 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552032 ave 552032 max 552032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552032 Ave neighs/atom = 138.008 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226562776714, Press = 1.46661169839382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 740000 -9061.4127 -9061.4127 -9223.4771 -9223.4771 313.52471 313.52471 94939.092 94939.092 1699.3991 1699.3991 741000 -9063.0047 -9063.0047 -9224.5286 -9224.5286 312.47905 312.47905 94959.672 94959.672 -1284.683 -1284.683 Loop time of 46.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.029 hours/ns, 21.319 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.402 | 46.402 | 46.402 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35677 | 0.35677 | 0.35677 | 0.0 | 0.76 Other | | 0.04012 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552324 ave 552324 max 552324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552324 Ave neighs/atom = 138.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226776380123, Press = 1.43386827134817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 741000 -9063.0047 -9063.0047 -9224.5286 -9224.5286 312.47905 312.47905 94959.672 94959.672 -1284.683 -1284.683 742000 -9059.5527 -9059.5527 -9220.9953 -9220.9953 312.32172 312.32172 94968.395 94968.395 708.5181 708.5181 Loop time of 47.6914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.248 hours/ns, 20.968 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.162 | 47.162 | 47.162 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086013 | 0.086013 | 0.086013 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40277 | 0.40277 | 0.40277 | 0.0 | 0.84 Other | | 0.04032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552306 ave 552306 max 552306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552306 Ave neighs/atom = 138.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228133817283, Press = 1.4639221806537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 742000 -9059.5527 -9059.5527 -9220.9953 -9220.9953 312.32172 312.32172 94968.395 94968.395 708.5181 708.5181 743000 -9063.4502 -9063.4502 -9225.4222 -9225.4222 313.34573 313.34573 95031.729 95031.729 1068.731 1068.731 Loop time of 48.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.778 ns/day, 13.497 hours/ns, 20.581 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.027 | 48.027 | 48.027 | 0.0 | 98.84 Neigh | 0.038926 | 0.038926 | 0.038926 | 0.0 | 0.08 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3359 | 0.3359 | 0.3359 | 0.0 | 0.69 Other | | 0.06014 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551912 ave 551912 max 551912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551912 Ave neighs/atom = 137.978 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228971412273, Press = 1.45372236087256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 743000 -9063.4502 -9063.4502 -9225.4222 -9225.4222 313.34573 313.34573 95031.729 95031.729 1068.731 1068.731 744000 -9057.2513 -9057.2513 -9221.8762 -9221.8762 318.47792 318.47792 94919.226 94919.226 3224.7727 3224.7727 Loop time of 48.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.489 hours/ns, 20.593 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.04 | 48.04 | 48.04 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35273 | 0.35273 | 0.35273 | 0.0 | 0.73 Other | | 0.04038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551982 ave 551982 max 551982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551982 Ave neighs/atom = 137.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228902753194, Press = 1.44557426890355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 744000 -9057.2513 -9057.2513 -9221.8762 -9221.8762 318.47792 318.47792 94919.226 94919.226 3224.7727 3224.7727 745000 -9062.9648 -9062.9648 -9223.3635 -9223.3635 310.30209 310.30209 95043.723 95043.723 -1875.5713 -1875.5713 Loop time of 52.2928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.526 hours/ns, 19.123 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.793 | 51.793 | 51.793 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086269 | 0.086269 | 0.086269 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38309 | 0.38309 | 0.38309 | 0.0 | 0.73 Other | | 0.03083 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552254 ave 552254 max 552254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552254 Ave neighs/atom = 138.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22989854068, Press = 1.48179272438467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 745000 -9062.9648 -9062.9648 -9223.3635 -9223.3635 310.30209 310.30209 95043.723 95043.723 -1875.5713 -1875.5713 746000 -9064.2591 -9064.2591 -9227.7291 -9227.7291 316.24371 316.24371 95082.411 95082.411 -1553.444 -1553.444 Loop time of 56.449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.680 hours/ns, 17.715 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.925 | 55.925 | 55.925 | 0.0 | 99.07 Neigh | 0.037662 | 0.037662 | 0.037662 | 0.0 | 0.07 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36048 | 0.36048 | 0.36048 | 0.0 | 0.64 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551888 ave 551888 max 551888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551888 Ave neighs/atom = 137.972 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231776068369, Press = 1.4601538812574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 746000 -9064.2591 -9064.2591 -9227.7291 -9227.7291 316.24371 316.24371 95082.411 95082.411 -1553.444 -1553.444 747000 -9057.3024 -9057.3024 -9223.4872 -9223.4872 321.49561 321.49561 95024.642 95024.642 -340.72662 -340.72662 Loop time of 51.3543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.473 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.765 | 50.765 | 50.765 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4419 | 0.4419 | 0.4419 | 0.0 | 0.86 Other | | 0.02071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551426 ave 551426 max 551426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551426 Ave neighs/atom = 137.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232215993077, Press = 1.41746115075353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 747000 -9057.3024 -9057.3024 -9223.4872 -9223.4872 321.49561 321.49561 95024.642 95024.642 -340.72662 -340.72662 748000 -9063.6502 -9063.6502 -9224.9703 -9224.9703 312.08464 312.08464 94962.567 94962.567 -2052.0939 -2052.0939 Loop time of 50.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.033 hours/ns, 19.794 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.037 | 50.037 | 50.037 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33762 | 0.33762 | 0.33762 | 0.0 | 0.67 Other | | 0.0401 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551890 ave 551890 max 551890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551890 Ave neighs/atom = 137.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233960475891, Press = 1.4336592012417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 748000 -9063.6502 -9063.6502 -9224.9703 -9224.9703 312.08464 312.08464 94962.567 94962.567 -2052.0939 -2052.0939 749000 -9064.132 -9064.132 -9227.5956 -9227.5956 316.23139 316.23139 95038.351 95038.351 -2509.5169 -2509.5169 Loop time of 54.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.154 hours/ns, 18.331 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.966 | 53.966 | 53.966 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38162 | 0.38162 | 0.38162 | 0.0 | 0.70 Other | | 0.1001 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552190 ave 552190 max 552190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552190 Ave neighs/atom = 138.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233908329459, Press = 1.45853518746191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 749000 -9064.132 -9064.132 -9227.5956 -9227.5956 316.23139 316.23139 95038.351 95038.351 -2509.5169 -2509.5169 750000 -9066.6278 -9066.6278 -9227.9024 -9227.9024 311.99679 311.99679 95004.71 95004.71 588.31659 588.31659 Loop time of 52.7042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.640 hours/ns, 18.974 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.027 | 52.027 | 52.027 | 0.0 | 98.72 Neigh | 0.037889 | 0.037889 | 0.037889 | 0.0 | 0.07 Comm | 0.065502 | 0.065502 | 0.065502 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4535 | 0.4535 | 0.4535 | 0.0 | 0.86 Other | | 0.12 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551360 ave 551360 max 551360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551360 Ave neighs/atom = 137.84 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235813706954, Press = 1.42790984752773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 750000 -9066.6278 -9066.6278 -9227.9024 -9227.9024 311.99679 311.99679 95004.71 95004.71 588.31659 588.31659 751000 -9059.0411 -9059.0411 -9223.9686 -9223.9686 319.06341 319.06341 95055.26 95055.26 -1424.6828 -1424.6828 Loop time of 50.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.319 | 50.319 | 50.319 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40093 | 0.40093 | 0.40093 | 0.0 | 0.79 Other | | 0.06003 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551828 ave 551828 max 551828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551828 Ave neighs/atom = 137.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236858876964, Press = 1.42486493338877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 751000 -9059.0411 -9059.0411 -9223.9686 -9223.9686 319.06341 319.06341 95055.26 95055.26 -1424.6828 -1424.6828 752000 -9065.0034 -9065.0034 -9226.6627 -9226.6627 312.74069 312.74069 95060.624 95060.624 1169.1867 1169.1867 Loop time of 51.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.673 ns/day, 14.347 hours/ns, 19.362 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.042 | 51.042 | 51.042 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43984 | 0.43984 | 0.43984 | 0.0 | 0.85 Other | | 0.02017 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234902053916, Press = 1.44989328898792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 752000 -9065.0034 -9065.0034 -9226.6627 -9226.6627 312.74069 312.74069 95060.624 95060.624 1169.1867 1169.1867 753000 -9067.7582 -9067.7582 -9223.6288 -9223.6288 301.54238 301.54238 95090.623 95090.623 -1408.239 -1408.239 Loop time of 45.7487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.708 hours/ns, 21.859 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.283 | 45.283 | 45.283 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 0.10 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.39991 | 0.39991 | 0.39991 | 0.0 | 0.87 Other | | 0.02031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551708 ave 551708 max 551708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551708 Ave neighs/atom = 137.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234116990179, Press = 1.47219303941257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 753000 -9067.7582 -9067.7582 -9223.6288 -9223.6288 301.54238 301.54238 95090.623 95090.623 -1408.239 -1408.239 754000 -9063.6637 -9063.6637 -9228.307 -9228.307 318.51358 318.51358 95039.086 95039.086 -1832.8344 -1832.8344 Loop time of 41.086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.339 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.604 | 40.604 | 40.604 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065738 | 0.065738 | 0.065738 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35631 | 0.35631 | 0.35631 | 0.0 | 0.87 Other | | 0.06021 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551346 ave 551346 max 551346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551346 Ave neighs/atom = 137.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233577615264, Press = 1.46548630675866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 754000 -9063.6637 -9063.6637 -9228.307 -9228.307 318.51358 318.51358 95039.086 95039.086 -1832.8344 -1832.8344 755000 -9069.3524 -9069.3524 -9226.7811 -9226.7811 304.55654 304.55654 95037.142 95037.142 1177.8358 1177.8358 Loop time of 41.2868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.221 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.77 | 40.77 | 40.77 | 0.0 | 98.75 Neigh | 0.038523 | 0.038523 | 0.038523 | 0.0 | 0.09 Comm | 0.096507 | 0.096507 | 0.096507 | 0.0 | 0.23 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.36126 | 0.36126 | 0.36126 | 0.0 | 0.88 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551970 ave 551970 max 551970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551970 Ave neighs/atom = 137.993 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233497723735, Press = 1.45254159984179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 755000 -9069.3524 -9069.3524 -9226.7811 -9226.7811 304.55654 304.55654 95037.142 95037.142 1177.8358 1177.8358 756000 -9066.9575 -9066.9575 -9228.2172 -9228.2172 311.96777 311.96777 95002.171 95002.171 2.3379662 2.3379662 Loop time of 41.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.542 hours/ns, 24.068 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.073 | 41.073 | 41.073 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085945 | 0.085945 | 0.085945 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31079 | 0.31079 | 0.31079 | 0.0 | 0.75 Other | | 0.08023 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551682 ave 551682 max 551682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551682 Ave neighs/atom = 137.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234017254183, Press = 1.42942712884321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 756000 -9066.9575 -9066.9575 -9228.2172 -9228.2172 311.96777 311.96777 95002.171 95002.171 2.3379662 2.3379662 757000 -9060.3049 -9060.3049 -9222.4074 -9222.4074 313.59826 313.59826 94992.349 94992.349 26.400203 26.400203 Loop time of 42.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.475 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.17 | 42.17 | 42.17 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085783 | 0.085783 | 0.085783 | 0.0 | 0.20 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32226 | 0.32226 | 0.32226 | 0.0 | 0.76 Other | | 0.02022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552270 ave 552270 max 552270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552270 Ave neighs/atom = 138.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234929373325, Press = 1.42753132312655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 757000 -9060.3049 -9060.3049 -9222.4074 -9222.4074 313.59826 313.59826 94992.349 94992.349 26.400203 26.400203 758000 -9064.2504 -9064.2504 -9225.4893 -9225.4893 311.9275 311.9275 95038.031 95038.031 -996.02823 -996.02823 Loop time of 48.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.358 hours/ns, 20.795 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.629 | 47.629 | 47.629 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31244 | 0.31244 | 0.31244 | 0.0 | 0.65 Other | | 0.04023 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551988 ave 551988 max 551988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551988 Ave neighs/atom = 137.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234673198386, Press = 1.45958990482471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 758000 -9064.2504 -9064.2504 -9225.4893 -9225.4893 311.9275 311.9275 95038.031 95038.031 -996.02823 -996.02823 759000 -9069.4497 -9069.4497 -9229.6894 -9229.6894 309.99451 309.99451 95081.816 95081.816 -1413.7794 -1413.7794 Loop time of 44.6405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.191 | 44.191 | 44.191 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2619 | 0.2619 | 0.2619 | 0.0 | 0.59 Other | | 0.02004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551724 ave 551724 max 551724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551724 Ave neighs/atom = 137.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233673831101, Press = 1.42523093481487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 759000 -9069.4497 -9069.4497 -9229.6894 -9229.6894 309.99451 309.99451 95081.816 95081.816 -1413.7794 -1413.7794 760000 -9064.758 -9064.758 -9226.0753 -9226.0753 312.07915 312.07915 95061.986 95061.986 1424.8553 1424.8553 Loop time of 43.9711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.742 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.633 | 43.633 | 43.633 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085158 | 0.085158 | 0.085158 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21269 | 0.21269 | 0.21269 | 0.0 | 0.48 Other | | 0.04042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551392 ave 551392 max 551392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551392 Ave neighs/atom = 137.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231364595729, Press = 1.45290366701682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 760000 -9064.758 -9064.758 -9226.0753 -9226.0753 312.07915 312.07915 95061.986 95061.986 1424.8553 1424.8553 761000 -9070.5424 -9070.5424 -9228.2035 -9228.2035 305.00619 305.00619 95006.979 95006.979 693.45721 693.45721 Loop time of 45.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.690 hours/ns, 21.890 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.101 | 45.101 | 45.101 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.24 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.41175 | 0.41175 | 0.41175 | 0.0 | 0.90 Other | | 0.06017 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551688 ave 551688 max 551688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551688 Ave neighs/atom = 137.922 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229380958833, Press = 1.47528921370571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 761000 -9070.5424 -9070.5424 -9228.2035 -9228.2035 305.00619 305.00619 95006.979 95006.979 693.45721 693.45721 762000 -9068.2239 -9068.2239 -9227.6032 -9227.6032 308.32999 308.32999 94975.387 94975.387 33.174176 33.174176 Loop time of 45.0339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.509 hours/ns, 22.205 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.453 | 44.453 | 44.453 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40516 | 0.40516 | 0.40516 | 0.0 | 0.90 Other | | 0.04008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551856 ave 551856 max 551856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551856 Ave neighs/atom = 137.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228368351113, Press = 1.40936064502201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 762000 -9068.2239 -9068.2239 -9227.6032 -9227.6032 308.32999 308.32999 94975.387 94975.387 33.174176 33.174176 763000 -9072.2532 -9072.2532 -9230.6188 -9230.6188 306.36901 306.36901 94996.504 94996.504 -2046.9588 -2046.9588 Loop time of 43.75 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.153 hours/ns, 22.857 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.282 | 43.282 | 43.282 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34329 | 0.34329 | 0.34329 | 0.0 | 0.78 Other | | 0.02006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552366 ave 552366 max 552366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552366 Ave neighs/atom = 138.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227920396344, Press = 1.43154207910815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 763000 -9072.2532 -9072.2532 -9230.6188 -9230.6188 306.36901 306.36901 94996.504 94996.504 -2046.9588 -2046.9588 764000 -9062.8703 -9062.8703 -9223.7275 -9223.7275 311.1892 311.1892 95023.746 95023.746 691.98567 691.98567 Loop time of 43.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.242 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.398 | 42.398 | 42.398 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39156 | 0.39156 | 0.39156 | 0.0 | 0.91 Other | | 0.08032 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552052 ave 552052 max 552052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552052 Ave neighs/atom = 138.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225810983482, Press = 1.38834274365145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 764000 -9062.8703 -9062.8703 -9223.7275 -9223.7275 311.1892 311.1892 95023.746 95023.746 691.98567 691.98567 765000 -9069.4691 -9069.4691 -9228.3108 -9228.3108 307.29001 307.29001 94963.013 94963.013 4463.0461 4463.0461 Loop time of 41.261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.461 hours/ns, 24.236 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.813 | 40.813 | 40.813 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32223 | 0.32223 | 0.32223 | 0.0 | 0.78 Other | | 0.02034 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552100 ave 552100 max 552100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552100 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22599406005, Press = 1.46385694792831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 765000 -9069.4691 -9069.4691 -9228.3108 -9228.3108 307.29001 307.29001 94963.013 94963.013 4463.0461 4463.0461 766000 -9066.7427 -9066.7427 -9229.4314 -9229.4314 314.73234 314.73234 95031.727 95031.727 1797.8363 1797.8363 Loop time of 40.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.336 hours/ns, 24.505 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.321 | 40.321 | 40.321 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32168 | 0.32168 | 0.32168 | 0.0 | 0.79 Other | | 0.06021 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552012 ave 552012 max 552012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552012 Ave neighs/atom = 138.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226703224684, Press = 1.45467673044553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 766000 -9066.7427 -9066.7427 -9229.4314 -9229.4314 314.73234 314.73234 95031.727 95031.727 1797.8363 1797.8363 767000 -9063.1844 -9063.1844 -9226.0398 -9226.0398 315.05484 315.05484 94981.12 94981.12 -1461.1047 -1461.1047 Loop time of 41.2482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.458 hours/ns, 24.243 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.722 | 40.722 | 40.722 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085436 | 0.085436 | 0.085436 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40078 | 0.40078 | 0.40078 | 0.0 | 0.97 Other | | 0.04013 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551816 ave 551816 max 551816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551816 Ave neighs/atom = 137.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22782253274, Press = 1.42573208710643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 767000 -9063.1844 -9063.1844 -9226.0398 -9226.0398 315.05484 315.05484 94981.12 94981.12 -1461.1047 -1461.1047 768000 -9070.1921 -9070.1921 -9230.1593 -9230.1593 309.46737 309.46737 95036.783 95036.783 18.911705 18.911705 Loop time of 41.1008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.417 hours/ns, 24.330 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.517 | 40.517 | 40.517 | 0.0 | 98.58 Neigh | 0.037889 | 0.037889 | 0.037889 | 0.0 | 0.09 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40012 | 0.40012 | 0.40012 | 0.0 | 0.97 Other | | 0.07998 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552606 ave 552606 max 552606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552606 Ave neighs/atom = 138.151 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228726719359, Press = 1.4055968821613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 768000 -9070.1921 -9070.1921 -9230.1593 -9230.1593 309.46737 309.46737 95036.783 95036.783 18.911705 18.911705 769000 -9066.7808 -9066.7808 -9228.0487 -9228.0487 311.98376 311.98376 94991.179 94991.179 -1795.5074 -1795.5074 Loop time of 40.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.367 hours/ns, 24.438 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.515 | 40.515 | 40.515 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065294 | 0.065294 | 0.065294 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3199 | 0.3199 | 0.3199 | 0.0 | 0.78 Other | | 0.01993 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551586 ave 551586 max 551586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551586 Ave neighs/atom = 137.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228904621597, Press = 1.40213724882029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 769000 -9066.7808 -9066.7808 -9228.0487 -9228.0487 311.98376 311.98376 94991.179 94991.179 -1795.5074 -1795.5074 770000 -9068.9291 -9068.9291 -9229.671 -9229.671 310.96619 310.96619 95083.834 95083.834 60.774814 60.774814 Loop time of 40.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.283 hours/ns, 24.620 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.05 | 40.05 | 40.05 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44128 | 0.44128 | 0.44128 | 0.0 | 1.09 Other | | 0.0601 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551938 ave 551938 max 551938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551938 Ave neighs/atom = 137.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225331498729, Press = 1.39693880637941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 770000 -9068.9291 -9068.9291 -9229.671 -9229.671 310.96619 310.96619 95083.834 95083.834 60.774814 60.774814 771000 -9068.0758 -9068.0758 -9227.7713 -9227.7713 308.9417 308.9417 94972.053 94972.053 1223.1807 1223.1807 Loop time of 47.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.023 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.138 | 47.138 | 47.138 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066142 | 0.066142 | 0.066142 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34221 | 0.34221 | 0.34221 | 0.0 | 0.72 Other | | 0.02008 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551422 ave 551422 max 551422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551422 Ave neighs/atom = 137.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224822916507, Press = 1.40562037972116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 771000 -9068.0758 -9068.0758 -9227.7713 -9227.7713 308.9417 308.9417 94972.053 94972.053 1223.1807 1223.1807 772000 -9066.1005 -9066.1005 -9228.9266 -9228.9266 314.99829 314.99829 95071.524 95071.524 -1542.2662 -1542.2662 Loop time of 46.662 on 1 procs for 1000 steps with 4000 atoms Performance: 1.852 ns/day, 12.962 hours/ns, 21.431 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.151 | 46.151 | 46.151 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34368 | 0.34368 | 0.34368 | 0.0 | 0.74 Other | | 0.06051 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552124 ave 552124 max 552124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552124 Ave neighs/atom = 138.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224082003543, Press = 1.44214933381506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 772000 -9066.1005 -9066.1005 -9228.9266 -9228.9266 314.99829 314.99829 95071.524 95071.524 -1542.2662 -1542.2662 773000 -9064.6341 -9064.6341 -9224.5643 -9224.5643 309.39597 309.39597 95018.78 95018.78 -607.06108 -607.06108 Loop time of 45.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.595 hours/ns, 22.054 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.736 | 44.736 | 44.736 | 0.0 | 98.66 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.08 Comm | 0.14616 | 0.14616 | 0.14616 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40173 | 0.40173 | 0.40173 | 0.0 | 0.89 Other | | 0.02018 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551790 ave 551790 max 551790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551790 Ave neighs/atom = 137.947 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221984696279, Press = 1.41502570994765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 773000 -9064.6341 -9064.6341 -9224.5643 -9224.5643 309.39597 309.39597 95018.78 95018.78 -607.06108 -607.06108 774000 -9067.852 -9067.852 -9228.1379 -9228.1379 310.08406 310.08406 95003.732 95003.732 -1122.7224 -1122.7224 Loop time of 47.3538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.154 hours/ns, 21.118 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.951 | 46.951 | 46.951 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049783 | 0.049783 | 0.049783 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3323 | 0.3323 | 0.3323 | 0.0 | 0.70 Other | | 0.02067 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551800 ave 551800 max 551800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551800 Ave neighs/atom = 137.95 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223531015704, Press = 1.43131914868219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 774000 -9067.852 -9067.852 -9228.1379 -9228.1379 310.08406 310.08406 95003.732 95003.732 -1122.7224 -1122.7224 775000 -9057.9606 -9057.9606 -9223.9988 -9223.9988 321.21206 321.21206 94964.216 94964.216 3125.8803 3125.8803 Loop time of 43.0775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.966 hours/ns, 23.214 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.559 | 42.559 | 42.559 | 0.0 | 98.80 Neigh | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.13 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31373 | 0.31373 | 0.31373 | 0.0 | 0.73 Other | | 0.08059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552438 ave 552438 max 552438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552438 Ave neighs/atom = 138.109 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225185510174, Press = 1.39999155169123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 775000 -9057.9606 -9057.9606 -9223.9988 -9223.9988 321.21206 321.21206 94964.216 94964.216 3125.8803 3125.8803 776000 -9068.4989 -9068.4989 -9228.4781 -9228.4781 309.4907 309.4907 95041.694 95041.694 -947.80053 -947.80053 Loop time of 43.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.968 ns/day, 12.197 hours/ns, 22.774 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.395 | 43.395 | 43.395 | 0.0 | 98.83 Neigh | 0.035667 | 0.035667 | 0.035667 | 0.0 | 0.08 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29366 | 0.29366 | 0.29366 | 0.0 | 0.67 Other | | 0.04013 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551882 ave 551882 max 551882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551882 Ave neighs/atom = 137.97 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226570535588, Press = 1.33780193788192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 776000 -9068.4989 -9068.4989 -9228.4781 -9228.4781 309.4907 309.4907 95041.694 95041.694 -947.80053 -947.80053 777000 -9062.4442 -9062.4442 -9223.0304 -9223.0304 310.66494 310.66494 95069.952 95069.952 -1033.6869 -1033.6869 Loop time of 44.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.371 hours/ns, 22.455 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.176 | 44.176 | 44.176 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046242 | 0.046242 | 0.046242 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 0.65 Other | | 0.02051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551978 ave 551978 max 551978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551978 Ave neighs/atom = 137.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227206559592, Press = 1.39646302385869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 777000 -9062.4442 -9062.4442 -9223.0304 -9223.0304 310.66494 310.66494 95069.952 95069.952 -1033.6869 -1033.6869 778000 -9066.8052 -9066.8052 -9227.5097 -9227.5097 310.89376 310.89376 95014 95014 263.53045 263.53045 Loop time of 45.0367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.510 hours/ns, 22.204 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.621 | 44.621 | 44.621 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051468 | 0.051468 | 0.051468 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31645 | 0.31645 | 0.31645 | 0.0 | 0.70 Other | | 0.04782 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551522 ave 551522 max 551522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551522 Ave neighs/atom = 137.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225737981811, Press = 1.41924221242578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 778000 -9066.8052 -9066.8052 -9227.5097 -9227.5097 310.89376 310.89376 95014 95014 263.53045 263.53045 779000 -9066.825 -9066.825 -9228.7083 -9228.7083 313.17424 313.17424 94945.489 94945.489 -580.04221 -580.04221 Loop time of 46.2155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.838 hours/ns, 21.638 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.727 | 45.727 | 45.727 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08795 | 0.08795 | 0.08795 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36949 | 0.36949 | 0.36949 | 0.0 | 0.80 Other | | 0.03069 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551886 ave 551886 max 551886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551886 Ave neighs/atom = 137.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224408548038, Press = 1.39878079091012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 779000 -9066.825 -9066.825 -9228.7083 -9228.7083 313.17424 313.17424 94945.489 94945.489 -580.04221 -580.04221 780000 -9069.3462 -9069.3462 -9228.1651 -9228.1651 307.24595 307.24595 95096.025 95096.025 -1312.3943 -1312.3943 Loop time of 43.2593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.016 hours/ns, 23.116 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.749 | 42.749 | 42.749 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086045 | 0.086045 | 0.086045 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3838 | 0.3838 | 0.3838 | 0.0 | 0.89 Other | | 0.0404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552442 ave 552442 max 552442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552442 Ave neighs/atom = 138.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221541787415, Press = 1.3928449641084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 780000 -9069.3462 -9069.3462 -9228.1651 -9228.1651 307.24595 307.24595 95096.025 95096.025 -1312.3943 -1312.3943 781000 -9061.1159 -9061.1159 -9226.3082 -9226.3082 319.5756 319.5756 94997.225 94997.225 -112.92858 -112.92858 Loop time of 41.8308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.620 hours/ns, 23.906 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.289 | 41.289 | 41.289 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066223 | 0.066223 | 0.066223 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43558 | 0.43558 | 0.43558 | 0.0 | 1.04 Other | | 0.04026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551402 ave 551402 max 551402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551402 Ave neighs/atom = 137.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222360232794, Press = 1.39051502300903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 781000 -9061.1159 -9061.1159 -9226.3082 -9226.3082 319.5756 319.5756 94997.225 94997.225 -112.92858 -112.92858 782000 -9067.1399 -9067.1399 -9230.0396 -9230.0396 315.14052 315.14052 94931.503 94931.503 620.86671 620.86671 Loop time of 42.815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.356 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.289 | 42.289 | 42.289 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060169 | 0.060169 | 0.060169 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39419 | 0.39419 | 0.39419 | 0.0 | 0.92 Other | | 0.07154 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552190 ave 552190 max 552190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552190 Ave neighs/atom = 138.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224792225927, Press = 1.38945523781805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 782000 -9067.1399 -9067.1399 -9230.0396 -9230.0396 315.14052 315.14052 94931.503 94931.503 620.86671 620.86671 783000 -9065.7184 -9065.7184 -9227.4872 -9227.4872 312.95263 312.95263 95093.637 95093.637 -3422.9554 -3422.9554 Loop time of 40.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.367 hours/ns, 24.437 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.492 | 40.492 | 40.492 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26312 | 0.26312 | 0.26312 | 0.0 | 0.64 Other | | 0.06056 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552268 ave 552268 max 552268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552268 Ave neighs/atom = 138.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224688676811, Press = 1.39077188685877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 783000 -9065.7184 -9065.7184 -9227.4872 -9227.4872 312.95263 312.95263 95093.637 95093.637 -3422.9554 -3422.9554 784000 -9067.5988 -9067.5988 -9231.7499 -9231.7499 317.56142 317.56142 94932.64 94932.64 -351.22429 -351.22429 Loop time of 40.5253 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.257 hours/ns, 24.676 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.094 | 40.094 | 40.094 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066319 | 0.066319 | 0.066319 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34422 | 0.34422 | 0.34422 | 0.0 | 0.85 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551466 ave 551466 max 551466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551466 Ave neighs/atom = 137.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225225811536, Press = 1.35707853996454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 784000 -9067.5988 -9067.5988 -9231.7499 -9231.7499 317.56142 317.56142 94932.64 94932.64 -351.22429 -351.22429 785000 -9064.5524 -9064.5524 -9225.4373 -9225.4373 311.24267 311.24267 95126.232 95126.232 -2850.4686 -2850.4686 Loop time of 43.8015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.830 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.317 | 43.317 | 43.317 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081471 | 0.081471 | 0.081471 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38273 | 0.38273 | 0.38273 | 0.0 | 0.87 Other | | 0.02033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552368 ave 552368 max 552368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552368 Ave neighs/atom = 138.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224464599977, Press = 1.34461180877239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 785000 -9064.5524 -9064.5524 -9225.4373 -9225.4373 311.24267 311.24267 95126.232 95126.232 -2850.4686 -2850.4686 786000 -9070.9374 -9070.9374 -9232.2808 -9232.2808 312.12977 312.12977 95044.968 95044.968 -2116.1187 -2116.1187 Loop time of 43.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.134 hours/ns, 22.893 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.201 | 43.201 | 43.201 | 0.0 | 98.90 Neigh | 0.026838 | 0.026838 | 0.026838 | 0.0 | 0.06 Comm | 0.066411 | 0.066411 | 0.066411 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34724 | 0.34724 | 0.34724 | 0.0 | 0.79 Other | | 0.0403 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552006 ave 552006 max 552006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552006 Ave neighs/atom = 138.001 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224557100126, Press = 1.37179693295485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 786000 -9070.9374 -9070.9374 -9232.2808 -9232.2808 312.12977 312.12977 95044.968 95044.968 -2116.1187 -2116.1187 787000 -9068.9299 -9068.9299 -9229.4526 -9229.4526 310.54201 310.54201 95020.084 95020.084 -39.483918 -39.483918 Loop time of 41.436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.510 hours/ns, 24.134 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.03 | 41.03 | 41.03 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086109 | 0.086109 | 0.086109 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.28015 | 0.28015 | 0.28015 | 0.0 | 0.68 Other | | 0.04013 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551470 ave 551470 max 551470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551470 Ave neighs/atom = 137.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225134433428, Press = 1.36749751075266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 787000 -9068.9299 -9068.9299 -9229.4526 -9229.4526 310.54201 310.54201 95020.084 95020.084 -39.483918 -39.483918 788000 -9071.3816 -9071.3816 -9231.4 -9231.4 309.5664 309.5664 95036.699 95036.699 -2028.1294 -2028.1294 Loop time of 40.2899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.192 hours/ns, 24.820 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.921 | 39.921 | 39.921 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046167 | 0.046167 | 0.046167 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28281 | 0.28281 | 0.28281 | 0.0 | 0.70 Other | | 0.04012 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551696 ave 551696 max 551696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551696 Ave neighs/atom = 137.924 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225727893146, Press = 1.36380959745145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 788000 -9071.3816 -9071.3816 -9231.4 -9231.4 309.5664 309.5664 95036.699 95036.699 -2028.1294 -2028.1294 789000 -9068.8897 -9068.8897 -9232.8455 -9232.8455 317.18359 317.18359 95083.415 95083.415 -1666.9509 -1666.9509 Loop time of 35.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.5 | 35.5 | 35.5 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075084 | 0.075084 | 0.075084 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23772 | 0.23772 | 0.23772 | 0.0 | 0.66 Other | | 0.02033 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551592 ave 551592 max 551592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551592 Ave neighs/atom = 137.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225657871824, Press = 1.39162652777893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 789000 -9068.8897 -9068.8897 -9232.8455 -9232.8455 317.18359 317.18359 95083.415 95083.415 -1666.9509 -1666.9509 790000 -9068.5891 -9068.5891 -9228.3882 -9228.3882 309.1422 309.1422 95122.43 95122.43 210.31842 210.31842 Loop time of 43.9167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.199 hours/ns, 22.770 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.414 | 43.414 | 43.414 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3738 | 0.3738 | 0.3738 | 0.0 | 0.85 Other | | 0.02777 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551486 ave 551486 max 551486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551486 Ave neighs/atom = 137.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222630874625, Press = 1.39789205876108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 790000 -9068.5891 -9068.5891 -9228.3882 -9228.3882 309.1422 309.1422 95122.43 95122.43 210.31842 210.31842 791000 -9068.4978 -9068.4978 -9230.7687 -9230.7687 313.92394 313.92394 95004.185 95004.185 1515.7342 1515.7342 Loop time of 50.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.987 hours/ns, 19.859 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.864 | 49.864 | 49.864 | 0.0 | 99.03 Neigh | 0.038522 | 0.038522 | 0.038522 | 0.0 | 0.08 Comm | 0.064203 | 0.064203 | 0.064203 | 0.0 | 0.13 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.35456 | 0.35456 | 0.35456 | 0.0 | 0.70 Other | | 0.03357 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551328 ave 551328 max 551328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551328 Ave neighs/atom = 137.832 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223085779465, Press = 1.42657238391783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 791000 -9068.4978 -9068.4978 -9230.7687 -9230.7687 313.92394 313.92394 95004.185 95004.185 1515.7342 1515.7342 792000 -9064.9148 -9064.9148 -9226.6007 -9226.6007 312.79239 312.79239 95027.073 95027.073 -1505.5169 -1505.5169 Loop time of 54.0067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.32 | 53.32 | 53.32 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.49143 | 0.49143 | 0.49143 | 0.0 | 0.91 Other | | 0.044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551872 ave 551872 max 551872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551872 Ave neighs/atom = 137.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221955415437, Press = 1.37481578533962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 792000 -9064.9148 -9064.9148 -9226.6007 -9226.6007 312.79239 312.79239 95027.073 95027.073 -1505.5169 -1505.5169 793000 -9068.7225 -9068.7225 -9232.6146 -9232.6146 317.06025 317.06025 95088.146 95088.146 448.6569 448.6569 Loop time of 48.4692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.464 hours/ns, 20.632 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.933 | 47.933 | 47.933 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3659 | 0.3659 | 0.3659 | 0.0 | 0.75 Other | | 0.06462 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222054384534, Press = 1.36589714186662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 793000 -9068.7225 -9068.7225 -9232.6146 -9232.6146 317.06025 317.06025 95088.146 95088.146 448.6569 448.6569 794000 -9064.9575 -9064.9575 -9229.0089 -9229.0089 317.36866 317.36866 95066.955 95066.955 -477.61882 -477.61882 Loop time of 54.0115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.003 hours/ns, 18.515 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.358 | 53.358 | 53.358 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47493 | 0.47493 | 0.47493 | 0.0 | 0.88 Other | | 0.04698 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551494 ave 551494 max 551494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551494 Ave neighs/atom = 137.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221988612552, Press = 1.35631562912838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 794000 -9064.9575 -9064.9575 -9229.0089 -9229.0089 317.36866 317.36866 95066.955 95066.955 -477.61882 -477.61882 795000 -9070.1116 -9070.1116 -9233.129 -9233.129 315.36818 315.36818 95064.603 95064.603 -2279.831 -2279.831 Loop time of 54.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.635 | 53.635 | 53.635 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099321 | 0.099321 | 0.099321 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42708 | 0.42708 | 0.42708 | 0.0 | 0.79 Other | | 0.03688 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551544 ave 551544 max 551544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551544 Ave neighs/atom = 137.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219697055002, Press = 1.37512475484445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 795000 -9070.1116 -9070.1116 -9233.129 -9233.129 315.36818 315.36818 95064.603 95064.603 -2279.831 -2279.831 796000 -9069.8377 -9069.8377 -9228.1228 -9228.1228 306.21331 306.21331 95042.635 95042.635 -1877.8782 -1877.8782 Loop time of 44.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.891 | 43.891 | 43.891 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092983 | 0.092983 | 0.092983 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31141 | 0.31141 | 0.31141 | 0.0 | 0.70 Other | | 0.06016 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551680 ave 551680 max 551680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551680 Ave neighs/atom = 137.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219035095935, Press = 1.39141123970529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 796000 -9069.8377 -9069.8377 -9228.1228 -9228.1228 306.21331 306.21331 95042.635 95042.635 -1877.8782 -1877.8782 797000 -9066.49 -9066.49 -9229.9469 -9229.9469 316.21854 316.21854 94976.712 94976.712 1614.4976 1614.4976 Loop time of 52.9337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.704 hours/ns, 18.892 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.316 | 52.316 | 52.316 | 0.0 | 98.83 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 0.06 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.42812 | 0.42812 | 0.42812 | 0.0 | 0.81 Other | | 0.04185 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551366 ave 551366 max 551366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551366 Ave neighs/atom = 137.841 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217044277731, Press = 1.37227565616876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 797000 -9066.49 -9066.49 -9229.9469 -9229.9469 316.21854 316.21854 94976.712 94976.712 1614.4976 1614.4976 798000 -9069.1414 -9069.1414 -9233.1889 -9233.1889 317.36111 317.36111 95121.263 95121.263 -1739.6531 -1739.6531 Loop time of 51.4988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.305 hours/ns, 19.418 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.981 | 50.981 | 50.981 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31882 | 0.31882 | 0.31882 | 0.0 | 0.62 Other | | 0.06496 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552058 ave 552058 max 552058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552058 Ave neighs/atom = 138.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217179954691, Press = 1.37204979905807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 798000 -9069.1414 -9069.1414 -9233.1889 -9233.1889 317.36111 317.36111 95121.263 95121.263 -1739.6531 -1739.6531 799000 -9065.0941 -9065.0941 -9228.103 -9228.103 315.35191 315.35191 95069.522 95069.522 304.40931 304.40931 Loop time of 44.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.298 hours/ns, 22.587 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.831 | 43.831 | 43.831 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065201 | 0.065201 | 0.065201 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33549 | 0.33549 | 0.33549 | 0.0 | 0.76 Other | | 0.04008 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551500 ave 551500 max 551500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551500 Ave neighs/atom = 137.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219982902066, Press = 1.35348554426448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 799000 -9065.0941 -9065.0941 -9228.103 -9228.103 315.35191 315.35191 95069.522 95069.522 304.40931 304.40931 800000 -9066.1672 -9066.1672 -9229.4321 -9229.4321 315.84708 315.84708 95133.56 95133.56 -1600.9904 -1600.9904 Loop time of 48.1668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.380 hours/ns, 20.761 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.55 | 47.55 | 47.55 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40788 | 0.40788 | 0.40788 | 0.0 | 0.85 Other | | 0.01949 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551536 ave 551536 max 551536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551536 Ave neighs/atom = 137.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219301646384, Press = 1.36447918884964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 800000 -9066.1672 -9066.1672 -9229.4321 -9229.4321 315.84708 315.84708 95133.56 95133.56 -1600.9904 -1600.9904 801000 -9071.421 -9071.421 -9231.4891 -9231.4891 309.66273 309.66273 95081.386 95081.386 -877.76407 -877.76407 Loop time of 47.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.332 hours/ns, 20.835 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.488 | 47.488 | 47.488 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12499 | 0.12499 | 0.12499 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3294 | 0.3294 | 0.3294 | 0.0 | 0.69 Other | | 0.0538 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551166 ave 551166 max 551166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551166 Ave neighs/atom = 137.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217678927706, Press = 1.36330945720109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 801000 -9071.421 -9071.421 -9231.4891 -9231.4891 309.66273 309.66273 95081.386 95081.386 -877.76407 -877.76407 802000 -9069.0409 -9069.0409 -9230.4633 -9230.4633 312.28263 312.28263 95069.484 95069.484 1308.1047 1308.1047 Loop time of 47.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.081 hours/ns, 21.235 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.723 | 46.723 | 46.723 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053227 | 0.053227 | 0.053227 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29593 | 0.29593 | 0.29593 | 0.0 | 0.63 Other | | 0.01993 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551410 ave 551410 max 551410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551410 Ave neighs/atom = 137.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21734355221, Press = 1.3431210240484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 802000 -9069.0409 -9069.0409 -9230.4633 -9230.4633 312.28263 312.28263 95069.484 95069.484 1308.1047 1308.1047 803000 -9069.3498 -9069.3498 -9232.7927 -9232.7927 316.19154 316.19154 94932.009 94932.009 3582.4234 3582.4234 Loop time of 46.111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.687 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.527 | 45.527 | 45.527 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19764 | 0.19764 | 0.19764 | 0.0 | 0.43 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.36651 | 0.36651 | 0.36651 | 0.0 | 0.79 Other | | 0.01961 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551298 ave 551298 max 551298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551298 Ave neighs/atom = 137.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215156640579, Press = 1.36962549777715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 803000 -9069.3498 -9069.3498 -9232.7927 -9232.7927 316.19154 316.19154 94932.009 94932.009 3582.4234 3582.4234 804000 -9070.0363 -9070.0363 -9230.2999 -9230.2999 310.04071 310.04071 94958.67 94958.67 -106.79451 -106.79451 Loop time of 49.9322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.730 ns/day, 13.870 hours/ns, 20.027 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.402 | 49.402 | 49.402 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37057 | 0.37057 | 0.37057 | 0.0 | 0.74 Other | | 0.04764 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552288 ave 552288 max 552288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552288 Ave neighs/atom = 138.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214581362132, Press = 1.37629754686484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 804000 -9070.0363 -9070.0363 -9230.2999 -9230.2999 310.04071 310.04071 94958.67 94958.67 -106.79451 -106.79451 805000 -9069.6733 -9069.6733 -9231.677 -9231.677 313.40717 313.40717 95010.279 95010.279 2056.319 2056.319 Loop time of 37.847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.507 | 37.507 | 37.507 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08623 | 0.08623 | 0.08623 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 0.62 Other | | 0.02037 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552090 ave 552090 max 552090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552090 Ave neighs/atom = 138.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212030682887, Press = 1.37523757609441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 805000 -9069.6733 -9069.6733 -9231.677 -9231.677 313.40717 313.40717 95010.279 95010.279 2056.319 2056.319 806000 -9068.2506 -9068.2506 -9229.6409 -9229.6409 312.22047 312.22047 95063.86 95063.86 726.10259 726.10259 Loop time of 28.2397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.060 ns/day, 7.844 hours/ns, 35.411 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.97 | 27.97 | 27.97 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04695 | 0.04695 | 0.04695 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20249 | 0.20249 | 0.20249 | 0.0 | 0.72 Other | | 0.02042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552102 ave 552102 max 552102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552102 Ave neighs/atom = 138.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212170387885, Press = 1.29104563342248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 806000 -9068.2506 -9068.2506 -9229.6409 -9229.6409 312.22047 312.22047 95063.86 95063.86 726.10259 726.10259 807000 -9064.265 -9064.265 -9228.6552 -9228.6552 318.02397 318.02397 95059.211 95059.211 884.08569 884.08569 Loop time of 29.7551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.608 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 29.456 | 29.456 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076775 | 0.076775 | 0.076775 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20193 | 0.20193 | 0.20193 | 0.0 | 0.68 Other | | 0.02041 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551578 ave 551578 max 551578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551578 Ave neighs/atom = 137.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212102784684, Press = 1.3039152157151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 807000 -9064.265 -9064.265 -9228.6552 -9228.6552 318.02397 318.02397 95059.211 95059.211 884.08569 884.08569 808000 -9069.0701 -9069.0701 -9231.9869 -9231.9869 315.17354 315.17354 95046.059 95046.059 -257.90226 -257.90226 Loop time of 27.9458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.784 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.631 | 27.631 | 27.631 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.65 Other | | 0.0267 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551562 ave 551562 max 551562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551562 Ave neighs/atom = 137.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212915914256, Press = 1.35718257150939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 808000 -9069.0701 -9069.0701 -9231.9869 -9231.9869 315.17354 315.17354 95046.059 95046.059 -257.90226 -257.90226 809000 -9065.1477 -9065.1477 -9230.2479 -9230.2479 319.39746 319.39746 95059.981 95059.981 2436.0443 2436.0443 Loop time of 27.3371 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.594 hours/ns, 36.580 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.069 | 27.069 | 27.069 | 0.0 | 99.02 Neigh | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.07 Comm | 0.047883 | 0.047883 | 0.047883 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1814 | 0.1814 | 0.1814 | 0.0 | 0.66 Other | | 0.02034 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552456 ave 552456 max 552456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552456 Ave neighs/atom = 138.114 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212702777568, Press = 1.36002364694832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 809000 -9065.1477 -9065.1477 -9230.2479 -9230.2479 319.39746 319.39746 95059.981 95059.981 2436.0443 2436.0443 810000 -9073.8093 -9073.8093 -9232.1486 -9232.1486 306.31816 306.31816 95063.667 95063.667 -957.54327 -957.54327 Loop time of 27.3905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.608 hours/ns, 36.509 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.098 | 27.098 | 27.098 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06651 | 0.06651 | 0.06651 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20552 | 0.20552 | 0.20552 | 0.0 | 0.75 Other | | 0.02047 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551578 ave 551578 max 551578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551578 Ave neighs/atom = 137.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210705004051, Press = 1.3461542091658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 810000 -9073.8093 -9073.8093 -9232.1486 -9232.1486 306.31816 306.31816 95063.667 95063.667 -957.54327 -957.54327 811000 -9066.9851 -9066.9851 -9227.1002 -9227.1002 309.75344 309.75344 95052.621 95052.621 -526.78239 -526.78239 Loop time of 26.2674 on 1 procs for 1000 steps with 4000 atoms Performance: 3.289 ns/day, 7.297 hours/ns, 38.070 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.969 | 25.969 | 25.969 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066684 | 0.066684 | 0.066684 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19157 | 0.19157 | 0.19157 | 0.0 | 0.73 Other | | 0.04052 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 137.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211591467613, Press = 1.28883452778593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 811000 -9066.9851 -9066.9851 -9227.1002 -9227.1002 309.75344 309.75344 95052.621 95052.621 -526.78239 -526.78239 812000 -9067.7752 -9067.7752 -9228.1525 -9228.1525 310.26084 310.26084 94944.855 94944.855 1962.0534 1962.0534 Loop time of 29.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.133 hours/ns, 34.155 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.933 | 28.933 | 28.933 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067285 | 0.067285 | 0.067285 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25727 | 0.25727 | 0.25727 | 0.0 | 0.88 Other | | 0.0208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551394 ave 551394 max 551394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551394 Ave neighs/atom = 137.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211644199958, Press = 1.32616781673636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 812000 -9067.7752 -9067.7752 -9228.1525 -9228.1525 310.26084 310.26084 94944.855 94944.855 1962.0534 1962.0534 813000 -9069.1768 -9069.1768 -9229.3221 -9229.3221 309.81206 309.81206 95102.38 95102.38 -3133.3157 -3133.3157 Loop time of 28.6394 on 1 procs for 1000 steps with 4000 atoms Performance: 3.017 ns/day, 7.955 hours/ns, 34.917 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.397 | 28.397 | 28.397 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046683 | 0.046683 | 0.046683 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.56 Other | | 0.03474 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552158 ave 552158 max 552158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552158 Ave neighs/atom = 138.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212595766252, Press = 1.33161314259352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 813000 -9069.1768 -9069.1768 -9229.3221 -9229.3221 309.81206 309.81206 95102.38 95102.38 -3133.3157 -3133.3157 814000 -9068.5759 -9068.5759 -9231.3939 -9231.3939 314.9825 314.9825 95068.346 95068.346 165.31008 165.31008 Loop time of 32.3741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.889 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.96 | 31.96 | 31.96 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068181 | 0.068181 | 0.068181 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3052 | 0.3052 | 0.3052 | 0.0 | 0.94 Other | | 0.04045 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551456 ave 551456 max 551456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551456 Ave neighs/atom = 137.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211196095844, Press = 1.31950814303854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 814000 -9068.5759 -9068.5759 -9231.3939 -9231.3939 314.9825 314.9825 95068.346 95068.346 165.31008 165.31008 815000 -9064.7142 -9064.7142 -9227.7382 -9227.7382 315.38101 315.38101 95040.553 95040.553 531.56538 531.56538 Loop time of 27.2885 on 1 procs for 1000 steps with 4000 atoms Performance: 3.166 ns/day, 7.580 hours/ns, 36.645 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.979 | 26.979 | 26.979 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067717 | 0.067717 | 0.067717 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22139 | 0.22139 | 0.22139 | 0.0 | 0.81 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209125019772, Press = 1.34524388686429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 815000 -9064.7142 -9064.7142 -9227.7382 -9227.7382 315.38101 315.38101 95040.553 95040.553 531.56538 531.56538 816000 -9064.5063 -9064.5063 -9228.7868 -9228.7868 317.81176 317.81176 95000.777 95000.777 2310.865 2310.865 Loop time of 28.3261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.303 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.014 | 28.014 | 28.014 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2436 | 0.2436 | 0.2436 | 0.0 | 0.86 Other | | 0.02075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551796 ave 551796 max 551796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551796 Ave neighs/atom = 137.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209182814843, Press = 1.30571248529632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 816000 -9064.5063 -9064.5063 -9228.7868 -9228.7868 317.81176 317.81176 95000.777 95000.777 2310.865 2310.865 817000 -9070.1027 -9070.1027 -9229.8313 -9229.8313 309.00581 309.00581 95030.335 95030.335 127.94378 127.94378 Loop time of 26.8871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.192 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.616 | 26.616 | 26.616 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067378 | 0.067378 | 0.067378 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.68 Other | | 0.02064 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551810 ave 551810 max 551810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551810 Ave neighs/atom = 137.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211633743365, Press = 1.29824977650786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 817000 -9070.1027 -9070.1027 -9229.8313 -9229.8313 309.00581 309.00581 95030.335 95030.335 127.94378 127.94378 818000 -9071.704 -9071.704 -9232.5153 -9232.5153 311.10035 311.10035 95027.482 95027.482 1554.4972 1554.4972 Loop time of 26.2871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.302 hours/ns, 38.042 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.998 | 25.998 | 25.998 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086962 | 0.086962 | 0.086962 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 0.69 Other | | 0.02077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551692 ave 551692 max 551692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551692 Ave neighs/atom = 137.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212158815625, Press = 1.31746038635739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 818000 -9071.704 -9071.704 -9232.5153 -9232.5153 311.10035 311.10035 95027.482 95027.482 1554.4972 1554.4972 819000 -9066.4408 -9066.4408 -9230.3213 -9230.3213 317.03797 317.03797 95157.743 95157.743 -3904.0031 -3904.0031 Loop time of 28.2634 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.851 hours/ns, 35.381 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.959 | 27.959 | 27.959 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083427 | 0.083427 | 0.083427 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18026 | 0.18026 | 0.18026 | 0.0 | 0.64 Other | | 0.04092 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551718 ave 551718 max 551718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551718 Ave neighs/atom = 137.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211228522477, Press = 1.29492247071789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 819000 -9066.4408 -9066.4408 -9230.3213 -9230.3213 317.03797 317.03797 95157.743 95157.743 -3904.0031 -3904.0031 820000 -9072.0183 -9072.0183 -9233.5464 -9233.5464 312.48711 312.48711 95057.207 95057.207 -877.54875 -877.54875 Loop time of 47.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.028 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.039 | 47.039 | 47.039 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.28 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.34628 | 0.34628 | 0.34628 | 0.0 | 0.73 Other | | 0.03541 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550806 ave 550806 max 550806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550806 Ave neighs/atom = 137.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208805483214, Press = 1.3303130773095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 820000 -9072.0183 -9072.0183 -9233.5464 -9233.5464 312.48711 312.48711 95057.207 95057.207 -877.54875 -877.54875 821000 -9068.3825 -9068.3825 -9232.2068 -9232.2068 316.92926 316.92926 95065.972 95065.972 -1370.1947 -1370.1947 Loop time of 48.9878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.608 hours/ns, 20.413 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.378 | 48.378 | 48.378 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22199 | 0.22199 | 0.22199 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3327 | 0.3327 | 0.3327 | 0.0 | 0.68 Other | | 0.05533 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551318 ave 551318 max 551318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551318 Ave neighs/atom = 137.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208370906666, Press = 1.28684950178501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 821000 -9068.3825 -9068.3825 -9232.2068 -9232.2068 316.92926 316.92926 95065.972 95065.972 -1370.1947 -1370.1947 822000 -9063.7746 -9063.7746 -9226.8381 -9226.8381 315.45743 315.45743 95016.773 95016.773 -1234.3522 -1234.3522 Loop time of 46.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.819 hours/ns, 21.670 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.571 | 45.571 | 45.571 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39132 | 0.39132 | 0.39132 | 0.0 | 0.85 Other | | 0.05279 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551584 ave 551584 max 551584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551584 Ave neighs/atom = 137.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208792663616, Press = 1.3155212721545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 822000 -9063.7746 -9063.7746 -9226.8381 -9226.8381 315.45743 315.45743 95016.773 95016.773 -1234.3522 -1234.3522 823000 -9069.7698 -9069.7698 -9228.5681 -9228.5681 307.2062 307.2062 95066.638 95066.638 -912.06503 -912.06503 Loop time of 40.3868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.139 ns/day, 11.219 hours/ns, 24.761 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.998 | 39.998 | 39.998 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045494 | 0.045494 | 0.045494 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30685 | 0.30685 | 0.30685 | 0.0 | 0.76 Other | | 0.03594 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551922 ave 551922 max 551922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551922 Ave neighs/atom = 137.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209981712077, Press = 1.34301491081127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 823000 -9069.7698 -9069.7698 -9228.5681 -9228.5681 307.2062 307.2062 95066.638 95066.638 -912.06503 -912.06503 824000 -9065.2753 -9065.2753 -9229.1674 -9229.1674 317.06032 317.06032 95076.146 95076.146 -422.1038 -422.1038 Loop time of 47.2575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.127 hours/ns, 21.161 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.741 | 46.741 | 46.741 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084656 | 0.084656 | 0.084656 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41188 | 0.41188 | 0.41188 | 0.0 | 0.87 Other | | 0.01953 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551426 ave 551426 max 551426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551426 Ave neighs/atom = 137.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212186018707, Press = 1.32225954636924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 824000 -9065.2753 -9065.2753 -9229.1674 -9229.1674 317.06032 317.06032 95076.146 95076.146 -422.1038 -422.1038 825000 -9069.9392 -9069.9392 -9232.0874 -9232.0874 313.68662 313.68662 94965.245 94965.245 2189.569 2189.569 Loop time of 43.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.913 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.308 | 43.308 | 43.308 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064581 | 0.064581 | 0.064581 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25127 | 0.25127 | 0.25127 | 0.0 | 0.58 Other | | 0.01983 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551484 ave 551484 max 551484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551484 Ave neighs/atom = 137.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21271956447, Press = 1.26087369822738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 825000 -9069.9392 -9069.9392 -9232.0874 -9232.0874 313.68662 313.68662 94965.245 94965.245 2189.569 2189.569 826000 -9063.597 -9063.597 -9226.8725 -9226.8725 315.86753 315.86753 95082.347 95082.347 363.13942 363.13942 Loop time of 42.329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.758 hours/ns, 23.624 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.942 | 41.942 | 41.942 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21905 | 0.21905 | 0.21905 | 0.0 | 0.52 Other | | 0.02524 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552036 ave 552036 max 552036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552036 Ave neighs/atom = 138.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214353165674, Press = 1.27412731804671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 826000 -9063.597 -9063.597 -9226.8725 -9226.8725 315.86753 315.86753 95082.347 95082.347 363.13942 363.13942 827000 -9066.2676 -9066.2676 -9229.3498 -9229.3498 315.49351 315.49351 95000.002 95000.002 2197.9395 2197.9395 Loop time of 46.912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.031 hours/ns, 21.317 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.233 | 46.233 | 46.233 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10207 | 0.10207 | 0.10207 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.49464 | 0.49464 | 0.49464 | 0.0 | 1.05 Other | | 0.08234 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551578 ave 551578 max 551578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551578 Ave neighs/atom = 137.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214417051514, Press = 1.28640973633296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 827000 -9066.2676 -9066.2676 -9229.3498 -9229.3498 315.49351 315.49351 95000.002 95000.002 2197.9395 2197.9395 828000 -9069.5875 -9069.5875 -9228.4246 -9228.4246 307.28106 307.28106 95015.343 95015.343 1081.0122 1081.0122 Loop time of 46.8362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.266 | 46.266 | 46.266 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38785 | 0.38785 | 0.38785 | 0.0 | 0.83 Other | | 0.07531 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552048 ave 552048 max 552048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552048 Ave neighs/atom = 138.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21633412567, Press = 1.30205329705549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 828000 -9069.5875 -9069.5875 -9228.4246 -9228.4246 307.28106 307.28106 95015.343 95015.343 1081.0122 1081.0122 829000 -9069.8199 -9069.8199 -9228.8178 -9228.8178 307.59224 307.59224 95087.587 95087.587 784.49741 784.49741 Loop time of 41.535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.537 hours/ns, 24.076 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.148 | 41.148 | 41.148 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28522 | 0.28522 | 0.28522 | 0.0 | 0.69 Other | | 0.03586 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551866 ave 551866 max 551866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551866 Ave neighs/atom = 137.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217045595955, Press = 1.27080300995673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 829000 -9069.8199 -9069.8199 -9228.8178 -9228.8178 307.59224 307.59224 95087.587 95087.587 784.49741 784.49741 830000 -9061.7153 -9061.7153 -9224.4636 -9224.4636 314.84759 314.84759 95122.84 95122.84 -1043.2038 -1043.2038 Loop time of 39.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.947 hours/ns, 25.375 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.974 | 38.974 | 38.974 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28965 | 0.28965 | 0.28965 | 0.0 | 0.73 Other | | 0.03219 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551412 ave 551412 max 551412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551412 Ave neighs/atom = 137.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219225041305, Press = 1.28839820545323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 830000 -9061.7153 -9061.7153 -9224.4636 -9224.4636 314.84759 314.84759 95122.84 95122.84 -1043.2038 -1043.2038 831000 -9069.3624 -9069.3624 -9230.0931 -9230.0931 310.94438 310.94438 95145.87 95145.87 -4904.9251 -4904.9251 Loop time of 45.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.058 | 45.058 | 45.058 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31755 | 0.31755 | 0.31755 | 0.0 | 0.70 Other | | 0.03396 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551078 ave 551078 max 551078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551078 Ave neighs/atom = 137.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220037250252, Press = 1.26790677072139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 831000 -9069.3624 -9069.3624 -9230.0931 -9230.0931 310.94438 310.94438 95145.87 95145.87 -4904.9251 -4904.9251 832000 -9073.17 -9073.17 -9232.5833 -9232.5833 308.39585 308.39585 95101.604 95101.604 -1364.9385 -1364.9385 Loop time of 44.6913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.414 hours/ns, 22.376 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.196 | 44.196 | 44.196 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11366 | 0.11366 | 0.11366 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3283 | 0.3283 | 0.3283 | 0.0 | 0.73 Other | | 0.05364 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550998 ave 550998 max 550998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550998 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219887695672, Press = 1.28463324255186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 832000 -9073.17 -9073.17 -9232.5833 -9232.5833 308.39585 308.39585 95101.604 95101.604 -1364.9385 -1364.9385 833000 -9069.1837 -9069.1837 -9231.3751 -9231.3751 313.7703 313.7703 95120.47 95120.47 2074.6509 2074.6509 Loop time of 39.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.371 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.012 | 39.012 | 39.012 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073637 | 0.073637 | 0.073637 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30105 | 0.30105 | 0.30105 | 0.0 | 0.76 Other | | 0.02825 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551308 ave 551308 max 551308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551308 Ave neighs/atom = 137.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21969198432, Press = 1.2671916911898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 833000 -9069.1837 -9069.1837 -9231.3751 -9231.3751 313.7703 313.7703 95120.47 95120.47 2074.6509 2074.6509 834000 -9067.6022 -9067.6022 -9231.051 -9231.051 316.20295 316.20295 95071.076 95071.076 1380.6201 1380.6201 Loop time of 46.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.99 | 45.99 | 45.99 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085958 | 0.085958 | 0.085958 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32289 | 0.32289 | 0.32289 | 0.0 | 0.70 Other | | 0.02064 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551530 ave 551530 max 551530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551530 Ave neighs/atom = 137.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22247200012, Press = 1.28897101198747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 834000 -9067.6022 -9067.6022 -9231.051 -9231.051 316.20295 316.20295 95071.076 95071.076 1380.6201 1380.6201 835000 -9068.5517 -9068.5517 -9229.7406 -9229.7406 311.83085 311.83085 95063.154 95063.154 917.1169 917.1169 Loop time of 46.2449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.846 hours/ns, 21.624 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.72 | 45.72 | 45.72 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35934 | 0.35934 | 0.35934 | 0.0 | 0.78 Other | | 0.05988 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7108 ave 7108 max 7108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551594 ave 551594 max 551594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551594 Ave neighs/atom = 137.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222836263067, Press = 1.29035962823896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 835000 -9068.5517 -9068.5517 -9229.7406 -9229.7406 311.83085 311.83085 95063.154 95063.154 917.1169 917.1169 836000 -9073.8195 -9073.8195 -9233.9418 -9233.9418 309.76746 309.76746 95220.396 95220.396 -4982.6257 -4982.6257 Loop time of 31.5619 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.767 hours/ns, 31.684 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.208 | 31.208 | 31.208 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22575 | 0.22575 | 0.22575 | 0.0 | 0.72 Other | | 0.02036 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551534 ave 551534 max 551534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551534 Ave neighs/atom = 137.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222288066334, Press = 1.25578981126459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 836000 -9073.8195 -9073.8195 -9233.9418 -9233.9418 309.76746 309.76746 95220.396 95220.396 -4982.6257 -4982.6257 837000 -9066.9671 -9066.9671 -9230.1932 -9230.1932 315.77186 315.77186 95085.419 95085.419 -2520.7262 -2520.7262 Loop time of 31.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.681 hours/ns, 31.999 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.862 | 30.862 | 30.862 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 0.80 Other | | 0.02022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550672 ave 550672 max 550672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550672 Ave neighs/atom = 137.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220388949933, Press = 1.2528486004269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 837000 -9066.9671 -9066.9671 -9230.1932 -9230.1932 315.77186 315.77186 95085.419 95085.419 -2520.7262 -2520.7262 838000 -9069.9222 -9069.9222 -9230.6978 -9230.6978 311.03144 311.03144 95083.361 95083.361 500.38228 500.38228 Loop time of 44.5885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.386 hours/ns, 22.427 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.045 | 44.045 | 44.045 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07252 | 0.07252 | 0.07252 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.43967 | 0.43967 | 0.43967 | 0.0 | 0.99 Other | | 0.03177 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551418 ave 551418 max 551418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551418 Ave neighs/atom = 137.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219569587172, Press = 1.28347037292016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 838000 -9069.9222 -9069.9222 -9230.6978 -9230.6978 311.03144 311.03144 95083.361 95083.361 500.38228 500.38228 839000 -9066.4437 -9066.4437 -9231.3067 -9231.3067 318.93854 318.93854 95068.668 95068.668 2035.8915 2035.8915 Loop time of 45.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.538 hours/ns, 22.155 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.668 | 44.668 | 44.668 | 0.0 | 98.96 Neigh | 0.04786 | 0.04786 | 0.04786 | 0.0 | 0.11 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 0.58 Other | | 0.03959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551012 ave 551012 max 551012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551012 Ave neighs/atom = 137.753 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221845014684, Press = 1.27264231660681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 839000 -9066.4437 -9066.4437 -9231.3067 -9231.3067 318.93854 318.93854 95068.668 95068.668 2035.8915 2035.8915 840000 -9068.926 -9068.926 -9230.8472 -9230.8472 313.24763 313.24763 95202.783 95202.783 -1926.2587 -1926.2587 Loop time of 42.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.357 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.393 | 42.393 | 42.393 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23898 | 0.23898 | 0.23898 | 0.0 | 0.56 Other | | 0.02982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551714 ave 551714 max 551714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551714 Ave neighs/atom = 137.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221975665924, Press = 1.25684458715905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 840000 -9068.926 -9068.926 -9230.8472 -9230.8472 313.24763 313.24763 95202.783 95202.783 -1926.2587 -1926.2587 841000 -9070.6201 -9070.6201 -9229.6172 -9229.6172 307.59066 307.59066 95238.932 95238.932 -2532.6778 -2532.6778 Loop time of 40.004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.997 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065284 | 0.065284 | 0.065284 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2622 | 0.2622 | 0.2622 | 0.0 | 0.66 Other | | 0.06497 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550668 ave 550668 max 550668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550668 Ave neighs/atom = 137.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22264710376, Press = 1.24520553604715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 841000 -9070.6201 -9070.6201 -9229.6172 -9229.6172 307.59066 307.59066 95238.932 95238.932 -2532.6778 -2532.6778 842000 -9060.8481 -9060.8481 -9226.8273 -9226.8273 321.09794 321.09794 95224.516 95224.516 -276.98854 -276.98854 Loop time of 43.4761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.077 hours/ns, 23.001 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.949 | 42.949 | 42.949 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064903 | 0.064903 | 0.064903 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42247 | 0.42247 | 0.42247 | 0.0 | 0.97 Other | | 0.03981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550508 ave 550508 max 550508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550508 Ave neighs/atom = 137.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22387239032, Press = 1.31038010105005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 842000 -9060.8481 -9060.8481 -9226.8273 -9226.8273 321.09794 321.09794 95224.516 95224.516 -276.98854 -276.98854 843000 -9074.6288 -9074.6288 -9233.8639 -9233.8639 308.05109 308.05109 95041.636 95041.636 2145.5368 2145.5368 Loop time of 54.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.250 hours/ns, 18.215 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.242 | 54.242 | 54.242 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42287 | 0.42287 | 0.42287 | 0.0 | 0.77 Other | | 0.06575 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550512 ave 550512 max 550512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550512 Ave neighs/atom = 137.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224859096551, Press = 1.28034862994216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 843000 -9074.6288 -9074.6288 -9233.8639 -9233.8639 308.05109 308.05109 95041.636 95041.636 2145.5368 2145.5368 844000 -9068.2094 -9068.2094 -9230.5875 -9230.5875 314.13138 314.13138 95089.353 95089.353 1791.9783 1791.9783 Loop time of 62.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.394 hours/ns, 15.969 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.745 | 61.745 | 61.745 | 0.0 | 98.60 Neigh | 0.06724 | 0.06724 | 0.06724 | 0.0 | 0.11 Comm | 0.077202 | 0.077202 | 0.077202 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.63567 | 0.63567 | 0.63567 | 0.0 | 1.02 Other | | 0.09445 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550828 ave 550828 max 550828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550828 Ave neighs/atom = 137.707 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22510218179, Press = 1.27667231622577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 844000 -9068.2094 -9068.2094 -9230.5875 -9230.5875 314.13138 314.13138 95089.353 95089.353 1791.9783 1791.9783 845000 -9068.2121 -9068.2121 -9230.4671 -9230.4671 313.89321 313.89321 95136.684 95136.684 -570.15832 -570.15832 Loop time of 53.4545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.848 hours/ns, 18.707 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.827 | 52.827 | 52.827 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18565 | 0.18565 | 0.18565 | 0.0 | 0.35 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.40177 | 0.40177 | 0.40177 | 0.0 | 0.75 Other | | 0.04024 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551414 ave 551414 max 551414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551414 Ave neighs/atom = 137.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224392114239, Press = 1.27098051355567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 845000 -9068.2121 -9068.2121 -9230.4671 -9230.4671 313.89321 313.89321 95136.684 95136.684 -570.15832 -570.15832 846000 -9072.0373 -9072.0373 -9233.904 -9233.904 313.1421 313.1421 95129.412 95129.412 1418.0685 1418.0685 Loop time of 46.5122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.821 | 45.821 | 45.821 | 0.0 | 98.51 Neigh | 0.057649 | 0.057649 | 0.057649 | 0.0 | 0.12 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4473 | 0.4473 | 0.4473 | 0.0 | 0.96 Other | | 0.08071 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551818 ave 551818 max 551818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551818 Ave neighs/atom = 137.954 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22397248982, Press = 1.24029002475691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 846000 -9072.0373 -9072.0373 -9233.904 -9233.904 313.1421 313.1421 95129.412 95129.412 1418.0685 1418.0685 847000 -9068.8183 -9068.8183 -9232.5299 -9232.5299 316.71117 316.71117 95110.731 95110.731 1263.1125 1263.1125 Loop time of 46.2336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.843 hours/ns, 21.629 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.694 | 45.694 | 45.694 | 0.0 | 98.83 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 0.08 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33749 | 0.33749 | 0.33749 | 0.0 | 0.73 Other | | 0.0314 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551130 ave 551130 max 551130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551130 Ave neighs/atom = 137.782 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226518685979, Press = 1.28700782995183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 847000 -9068.8183 -9068.8183 -9232.5299 -9232.5299 316.71117 316.71117 95110.731 95110.731 1263.1125 1263.1125 848000 -9071.0122 -9071.0122 -9233.9825 -9233.9825 315.27708 315.27708 95252.056 95252.056 -1542.6688 -1542.6688 Loop time of 41.8228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.617 hours/ns, 23.910 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.341 | 41.341 | 41.341 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073882 | 0.073882 | 0.073882 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.38751 | 0.38751 | 0.38751 | 0.0 | 0.93 Other | | 0.01995 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551554 ave 551554 max 551554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551554 Ave neighs/atom = 137.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2273089564, Press = 1.27571573751328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 848000 -9071.0122 -9071.0122 -9233.9825 -9233.9825 315.27708 315.27708 95252.056 95252.056 -1542.6688 -1542.6688 849000 -9069.9418 -9069.9418 -9232.0841 -9232.0841 313.67526 313.67526 95174.621 95174.621 -958.56835 -958.56835 Loop time of 44.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.456 hours/ns, 22.301 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.383 | 44.383 | 44.383 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055942 | 0.055942 | 0.055942 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37152 | 0.37152 | 0.37152 | 0.0 | 0.83 Other | | 0.02981 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550404 ave 550404 max 550404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550404 Ave neighs/atom = 137.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227489360198, Press = 1.29513236873318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 849000 -9069.9418 -9069.9418 -9232.0841 -9232.0841 313.67526 313.67526 95174.621 95174.621 -958.56835 -958.56835 850000 -9074.591 -9074.591 -9231.2408 -9231.2408 303.04962 303.04962 95182.555 95182.555 -1839.279 -1839.279 Loop time of 56.6177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.526 ns/day, 15.727 hours/ns, 17.662 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.161 | 56.161 | 56.161 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16146 | 0.16146 | 0.16146 | 0.0 | 0.29 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.27419 | 0.27419 | 0.27419 | 0.0 | 0.48 Other | | 0.02121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550526 ave 550526 max 550526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550526 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225414753106, Press = 1.2895931606894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 850000 -9074.591 -9074.591 -9231.2408 -9231.2408 303.04962 303.04962 95182.555 95182.555 -1839.279 -1839.279 851000 -9069.279 -9069.279 -9232.7485 -9232.7485 316.24285 316.24285 95143.84 95143.84 -657.09309 -657.09309 Loop time of 46.6811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.422 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.249 | 46.249 | 46.249 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 0.62 Other | | 0.03989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550932 ave 550932 max 550932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550932 Ave neighs/atom = 137.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225166401594, Press = 1.26692566312117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 851000 -9069.279 -9069.279 -9232.7485 -9232.7485 316.24285 316.24285 95143.84 95143.84 -657.09309 -657.09309 852000 -9072.283 -9072.283 -9230.7723 -9230.7723 306.60841 306.60841 95201.713 95201.713 -2904.5413 -2904.5413 Loop time of 32.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.575 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.38 | 32.38 | 32.38 | 0.0 | 99.00 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 0.11 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.68 Other | | 0.02012 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551350 ave 551350 max 551350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551350 Ave neighs/atom = 137.838 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226357162143, Press = 1.24167663985324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 852000 -9072.283 -9072.283 -9230.7723 -9230.7723 306.60841 306.60841 95201.713 95201.713 -2904.5413 -2904.5413 853000 -9070.3104 -9070.3104 -9230.8129 -9230.8129 310.50294 310.50294 95043.927 95043.927 2533.2015 2533.2015 Loop time of 25.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.335 ns/day, 7.197 hours/ns, 38.595 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.602 | 25.602 | 25.602 | 0.0 | 98.81 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 0.07 Comm | 0.047571 | 0.047571 | 0.047571 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 0.85 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551422 ave 551422 max 551422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551422 Ave neighs/atom = 137.856 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227372293275, Press = 1.24669388620969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 853000 -9070.3104 -9070.3104 -9230.8129 -9230.8129 310.50294 310.50294 95043.927 95043.927 2533.2015 2533.2015 854000 -9072.3684 -9072.3684 -9232.9184 -9232.9184 310.59482 310.59482 95103.324 95103.324 504.12421 504.12421 Loop time of 26.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.940 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.072 | 26.072 | 26.072 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083426 | 0.083426 | 0.083426 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18152 | 0.18152 | 0.18152 | 0.0 | 0.69 Other | | 0.02056 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551658 ave 551658 max 551658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551658 Ave neighs/atom = 137.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224928933974, Press = 1.2304799059883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 854000 -9072.3684 -9072.3684 -9232.9184 -9232.9184 310.59482 310.59482 95103.324 95103.324 504.12421 504.12421 855000 -9069.6416 -9069.6416 -9231.8147 -9231.8147 313.73498 313.73498 95104.043 95104.043 1568.4625 1568.4625 Loop time of 26.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.399 hours/ns, 37.543 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.343 | 26.343 | 26.343 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072273 | 0.072273 | 0.072273 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20046 | 0.20046 | 0.20046 | 0.0 | 0.75 Other | | 0.02061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551560 ave 551560 max 551560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551560 Ave neighs/atom = 137.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224095030751, Press = 1.24573462623854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 855000 -9069.6416 -9069.6416 -9231.8147 -9231.8147 313.73498 313.73498 95104.043 95104.043 1568.4625 1568.4625 856000 -9072.3988 -9072.3988 -9232.4618 -9232.4618 309.65268 309.65268 95142.634 95142.634 -3505.8248 -3505.8248 Loop time of 27.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.188 ns/day, 7.529 hours/ns, 36.895 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.822 | 26.822 | 26.822 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066925 | 0.066925 | 0.066925 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19498 | 0.19498 | 0.19498 | 0.0 | 0.72 Other | | 0.02031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551360 ave 551360 max 551360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551360 Ave neighs/atom = 137.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223714627882, Press = 1.22789555696325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 856000 -9072.3988 -9072.3988 -9232.4618 -9232.4618 309.65268 309.65268 95142.634 95142.634 -3505.8248 -3505.8248 857000 -9067.4829 -9067.4829 -9233.5732 -9233.5732 321.31286 321.31286 95094.169 95094.169 778.09274 778.09274 Loop time of 29.7912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070886 | 0.070886 | 0.070886 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24059 | 0.24059 | 0.24059 | 0.0 | 0.81 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550852 ave 550852 max 550852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550852 Ave neighs/atom = 137.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225505516953, Press = 1.21001983133293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 857000 -9067.4829 -9067.4829 -9233.5732 -9233.5732 321.31286 321.31286 95094.169 95094.169 778.09274 778.09274 858000 -9066.9305 -9066.9305 -9229.4461 -9229.4461 314.39752 314.39752 95090.604 95090.604 588.63348 588.63348 Loop time of 26.9853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.695 | 26.695 | 26.695 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056216 | 0.056216 | 0.056216 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21351 | 0.21351 | 0.21351 | 0.0 | 0.79 Other | | 0.02044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551082 ave 551082 max 551082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551082 Ave neighs/atom = 137.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225449906668, Press = 1.25264717965861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 858000 -9066.9305 -9066.9305 -9229.4461 -9229.4461 314.39752 314.39752 95090.604 95090.604 588.63348 588.63348 859000 -9067.3475 -9067.3475 -9227.7796 -9227.7796 310.36666 310.36666 95167.461 95167.461 -1579.7955 -1579.7955 Loop time of 26.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.252 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.816 | 25.816 | 25.816 | 0.0 | 98.75 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.08 Comm | 0.08115 | 0.08115 | 0.08115 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.77 Other | | 0.02099 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551174 ave 551174 max 551174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551174 Ave neighs/atom = 137.793 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226561038396, Press = 1.22040400461991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 859000 -9067.3475 -9067.3475 -9227.7796 -9227.7796 310.36666 310.36666 95167.461 95167.461 -1579.7955 -1579.7955 860000 -9071.3333 -9071.3333 -9236.3107 -9236.3107 319.16007 319.16007 95189.554 95189.554 -238.18716 -238.18716 Loop time of 43.0292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.953 hours/ns, 23.240 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.607 | 42.607 | 42.607 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29123 | 0.29123 | 0.29123 | 0.0 | 0.68 Other | | 0.01998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550846 ave 550846 max 550846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550846 Ave neighs/atom = 137.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226552499969, Press = 1.21158304909116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 860000 -9071.3333 -9071.3333 -9236.3107 -9236.3107 319.16007 319.16007 95189.554 95189.554 -238.18716 -238.18716 861000 -9068.794 -9068.794 -9227.4581 -9227.4581 306.94654 306.94654 95152.258 95152.258 2435.8806 2435.8806 Loop time of 45.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.945 | 44.945 | 44.945 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044293 | 0.044293 | 0.044293 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3167 | 0.3167 | 0.3167 | 0.0 | 0.70 Other | | 0.0504 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550914 ave 550914 max 550914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550914 Ave neighs/atom = 137.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228116807741, Press = 1.26421426274568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 861000 -9068.794 -9068.794 -9227.4581 -9227.4581 306.94654 306.94654 95152.258 95152.258 2435.8806 2435.8806 862000 -9066.6633 -9066.6633 -9229.4708 -9229.4708 314.96215 314.96215 95199.791 95199.791 927.72358 927.72358 Loop time of 37.6539 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.459 hours/ns, 26.558 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.209 | 37.209 | 37.209 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085587 | 0.085587 | 0.085587 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33943 | 0.33943 | 0.33943 | 0.0 | 0.90 Other | | 0.02027 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551002 ave 551002 max 551002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551002 Ave neighs/atom = 137.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228732889299, Press = 1.21541242484111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 862000 -9066.6633 -9066.6633 -9229.4708 -9229.4708 314.96215 314.96215 95199.791 95199.791 927.72358 927.72358 863000 -9072.0137 -9072.0137 -9234.3335 -9234.3335 314.01876 314.01876 95128.791 95128.791 698.44608 698.44608 Loop time of 40.928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.111 ns/day, 11.369 hours/ns, 24.433 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.523 | 40.523 | 40.523 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097486 | 0.097486 | 0.097486 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27546 | 0.27546 | 0.27546 | 0.0 | 0.67 Other | | 0.03248 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550530 ave 550530 max 550530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550530 Ave neighs/atom = 137.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230653321073, Press = 1.22937075314283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 863000 -9072.0137 -9072.0137 -9234.3335 -9234.3335 314.01876 314.01876 95128.791 95128.791 698.44608 698.44608 864000 -9067.627 -9067.627 -9229.775 -9229.775 313.68636 313.68636 95090.68 95090.68 1784.1103 1784.1103 Loop time of 45.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.905 ns/day, 12.601 hours/ns, 22.044 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.954 | 44.954 | 44.954 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.58 Other | | 0.03453 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551256 ave 551256 max 551256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551256 Ave neighs/atom = 137.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23143846838, Press = 1.20938151664263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 864000 -9067.627 -9067.627 -9229.775 -9229.775 313.68636 313.68636 95090.68 95090.68 1784.1103 1784.1103 865000 -9075.6849 -9075.6849 -9236.6761 -9236.6761 311.44855 311.44855 95150.708 95150.708 1538.6557 1538.6557 Loop time of 49.7217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.812 hours/ns, 20.112 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.231 | 49.231 | 49.231 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078331 | 0.078331 | 0.078331 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36776 | 0.36776 | 0.36776 | 0.0 | 0.74 Other | | 0.04423 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 137.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233284562515, Press = 1.23724560828024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 865000 -9075.6849 -9075.6849 -9236.6761 -9236.6761 311.44855 311.44855 95150.708 95150.708 1538.6557 1538.6557 866000 -9069.8066 -9069.8066 -9232.166 -9232.166 314.09539 314.09539 95180.697 95180.697 -528.76062 -528.76062 Loop time of 37.9483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.352 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.554 | 37.554 | 37.554 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075541 | 0.075541 | 0.075541 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.66 Other | | 0.06727 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551176 ave 551176 max 551176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551176 Ave neighs/atom = 137.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232559871973, Press = 1.20873564254453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 866000 -9069.8066 -9069.8066 -9232.166 -9232.166 314.09539 314.09539 95180.697 95180.697 -528.76062 -528.76062 867000 -9076.3923 -9076.3923 -9236.1624 -9236.1624 309.08615 309.08615 95210.567 95210.567 -2975.1373 -2975.1373 Loop time of 42.7679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.880 hours/ns, 23.382 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.348 | 42.348 | 42.348 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07608 | 0.07608 | 0.07608 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30366 | 0.30366 | 0.30366 | 0.0 | 0.71 Other | | 0.03978 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550716 ave 550716 max 550716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550716 Ave neighs/atom = 137.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229944321378, Press = 1.23473818520306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 867000 -9076.3923 -9076.3923 -9236.1624 -9236.1624 309.08615 309.08615 95210.567 95210.567 -2975.1373 -2975.1373 868000 -9074.5797 -9074.5797 -9234.6862 -9234.6862 309.73689 309.73689 95149.241 95149.241 492.45102 492.45102 Loop time of 56.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.749 hours/ns, 17.638 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.051 | 56.051 | 56.051 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.49052 | 0.49052 | 0.49052 | 0.0 | 0.87 Other | | 0.0329 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550754 ave 550754 max 550754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550754 Ave neighs/atom = 137.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229872322194, Press = 1.24443374171036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 868000 -9074.5797 -9074.5797 -9234.6862 -9234.6862 309.73689 309.73689 95149.241 95149.241 492.45102 492.45102 869000 -9068.8652 -9068.8652 -9232.392 -9232.392 316.35357 316.35357 95103.428 95103.428 -750.74061 -750.74061 Loop time of 62.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.335 hours/ns, 16.024 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.723 | 61.723 | 61.723 | 0.0 | 98.90 Neigh | 0.06036 | 0.06036 | 0.06036 | 0.0 | 0.10 Comm | 0.09128 | 0.09128 | 0.09128 | 0.0 | 0.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.48362 | 0.48362 | 0.48362 | 0.0 | 0.77 Other | | 0.04931 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7096 ave 7096 max 7096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550764 ave 550764 max 550764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550764 Ave neighs/atom = 137.691 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228678311215, Press = 1.18820054499125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 869000 -9068.8652 -9068.8652 -9232.392 -9232.392 316.35357 316.35357 95103.428 95103.428 -750.74061 -750.74061 870000 -9076.527 -9076.527 -9236.3861 -9236.3861 309.25823 309.25823 95173.771 95173.771 -2126.8266 -2126.8266 Loop time of 49.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.844 hours/ns, 20.065 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.31 | 49.31 | 49.31 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33129 | 0.33129 | 0.33129 | 0.0 | 0.66 Other | | 0.0598 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551392 ave 551392 max 551392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551392 Ave neighs/atom = 137.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227203989867, Press = 1.20715709955466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 870000 -9076.527 -9076.527 -9236.3861 -9236.3861 309.25823 309.25823 95173.771 95173.771 -2126.8266 -2126.8266 871000 -9070.1253 -9070.1253 -9233.2138 -9233.2138 315.50582 315.50582 95184.684 95184.684 2000.5818 2000.5818 Loop time of 44.0606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.696 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.495 | 43.495 | 43.495 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41211 | 0.41211 | 0.41211 | 0.0 | 0.94 Other | | 0.04955 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550992 ave 550992 max 550992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550992 Ave neighs/atom = 137.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22561057955, Press = 1.22578711624617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 871000 -9070.1253 -9070.1253 -9233.2138 -9233.2138 315.50582 315.50582 95184.684 95184.684 2000.5818 2000.5818 872000 -9073.2374 -9073.2374 -9235.921 -9235.921 314.72232 314.72232 95260.524 95260.524 -833.00202 -833.00202 Loop time of 46.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.789 hours/ns, 21.720 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.402 | 45.402 | 45.402 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38341 | 0.38341 | 0.38341 | 0.0 | 0.83 Other | | 0.1002 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7100 ave 7100 max 7100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550648 ave 550648 max 550648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550648 Ave neighs/atom = 137.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226212643811, Press = 1.24391705935287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 872000 -9073.2374 -9073.2374 -9235.921 -9235.921 314.72232 314.72232 95260.524 95260.524 -833.00202 -833.00202 873000 -9075.5232 -9075.5232 -9233.7562 -9233.7562 306.11253 306.11253 95169.212 95169.212 2966.9843 2966.9843 Loop time of 34.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.166 | 34.166 | 34.166 | 0.0 | 98.59 Neigh | 0.033154 | 0.033154 | 0.033154 | 0.0 | 0.10 Comm | 0.099723 | 0.099723 | 0.099723 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33517 | 0.33517 | 0.33517 | 0.0 | 0.97 Other | | 0.02034 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550506 ave 550506 max 550506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550506 Ave neighs/atom = 137.626 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228097891076, Press = 1.22434372999192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 873000 -9075.5232 -9075.5232 -9233.7562 -9233.7562 306.11253 306.11253 95169.212 95169.212 2966.9843 2966.9843 874000 -9071.6993 -9071.6993 -9233.8046 -9233.8046 313.60369 313.60369 95288.907 95288.907 -1187.6849 -1187.6849 Loop time of 44.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.664 | 43.664 | 43.664 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.33 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.36516 | 0.36516 | 0.36516 | 0.0 | 0.82 Other | | 0.08973 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550850 ave 550850 max 550850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550850 Ave neighs/atom = 137.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227738718086, Press = 1.23379715464449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 874000 -9071.6993 -9071.6993 -9233.8046 -9233.8046 313.60369 313.60369 95288.907 95288.907 -1187.6849 -1187.6849 875000 -9074.6946 -9074.6946 -9235.7084 -9235.7084 311.4921 311.4921 95228.742 95228.742 1455.9159 1455.9159 Loop time of 47.805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.279 hours/ns, 20.918 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.168 | 47.168 | 47.168 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19672 | 0.19672 | 0.19672 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.40741 | 0.40741 | 0.40741 | 0.0 | 0.85 Other | | 0.0326 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550282 ave 550282 max 550282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550282 Ave neighs/atom = 137.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227356634935, Press = 1.19374537935978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 875000 -9074.6946 -9074.6946 -9235.7084 -9235.7084 311.4921 311.4921 95228.742 95228.742 1455.9159 1455.9159 876000 -9074.472 -9074.472 -9233.7049 -9233.7049 308.04695 308.04695 95175.313 95175.313 965.71836 965.71836 Loop time of 43.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.226 | 43.226 | 43.226 | 0.0 | 98.70 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.04 Comm | 0.21576 | 0.21576 | 0.21576 | 0.0 | 0.49 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30576 | 0.30576 | 0.30576 | 0.0 | 0.70 Other | | 0.03029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550766 ave 550766 max 550766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550766 Ave neighs/atom = 137.691 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228694870435, Press = 1.21581870023673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 876000 -9074.472 -9074.472 -9233.7049 -9233.7049 308.04695 308.04695 95175.313 95175.313 965.71836 965.71836 877000 -9068.2286 -9068.2286 -9230.7733 -9230.7733 314.45367 314.45367 95306.619 95306.619 -1928.0007 -1928.0007 Loop time of 46.8346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.010 hours/ns, 21.352 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.378 | 46.378 | 46.378 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 0.54 Other | | 0.06861 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550802 ave 550802 max 550802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550802 Ave neighs/atom = 137.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230010256914, Press = 1.23557549708287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 877000 -9068.2286 -9068.2286 -9230.7733 -9230.7733 314.45367 314.45367 95306.619 95306.619 -1928.0007 -1928.0007 878000 -9075.9322 -9075.9322 -9237.7969 -9237.7969 313.13816 313.13816 95324.805 95324.805 -2670.5268 -2670.5268 Loop time of 44.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.396 hours/ns, 22.409 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.212 | 44.212 | 44.212 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065078 | 0.065078 | 0.065078 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.317 | 0.317 | 0.317 | 0.0 | 0.71 Other | | 0.03197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550222 ave 550222 max 550222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550222 Ave neighs/atom = 137.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231641421127, Press = 1.17678787861743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 878000 -9075.9322 -9075.9322 -9237.7969 -9237.7969 313.13816 313.13816 95324.805 95324.805 -2670.5268 -2670.5268 879000 -9078.2316 -9078.2316 -9239.1809 -9239.1809 311.36729 311.36729 95234.918 95234.918 -132.76252 -132.76252 Loop time of 47.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.121 hours/ns, 21.170 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.663 | 46.663 | 46.663 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38829 | 0.38829 | 0.38829 | 0.0 | 0.82 Other | | 0.07942 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549458 ave 549458 max 549458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549458 Ave neighs/atom = 137.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232804301293, Press = 1.22687179715323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 879000 -9078.2316 -9078.2316 -9239.1809 -9239.1809 311.36729 311.36729 95234.918 95234.918 -132.76252 -132.76252 880000 -9074.7203 -9074.7203 -9236.2052 -9236.2052 312.40355 312.40355 95297.523 95297.523 1401.9927 1401.9927 Loop time of 48.2748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.790 ns/day, 13.410 hours/ns, 20.715 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.691 | 47.691 | 47.691 | 0.0 | 98.79 Neigh | 0.028335 | 0.028335 | 0.028335 | 0.0 | 0.06 Comm | 0.11552 | 0.11552 | 0.11552 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.42026 | 0.42026 | 0.42026 | 0.0 | 0.87 Other | | 0.01954 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550364 ave 550364 max 550364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550364 Ave neighs/atom = 137.591 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231832355561, Press = 1.17522629005232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 880000 -9074.7203 -9074.7203 -9236.2052 -9236.2052 312.40355 312.40355 95297.523 95297.523 1401.9927 1401.9927 881000 -9076.3018 -9076.3018 -9236.4166 -9236.4166 309.75302 309.75302 95338.292 95338.292 -344.51149 -344.51149 Loop time of 47.8751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.888 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.442 | 47.442 | 47.442 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0718 | 0.0718 | 0.0718 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32935 | 0.32935 | 0.32935 | 0.0 | 0.69 Other | | 0.03199 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549990 ave 549990 max 549990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549990 Ave neighs/atom = 137.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231859352758, Press = 1.18733728879173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 881000 -9076.3018 -9076.3018 -9236.4166 -9236.4166 309.75302 309.75302 95338.292 95338.292 -344.51149 -344.51149 882000 -9077.9591 -9077.9591 -9238.9069 -9238.9069 311.36448 311.36448 95277.429 95277.429 -435.81238 -435.81238 Loop time of 34.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.702 hours/ns, 28.631 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.581 | 34.581 | 34.581 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079184 | 0.079184 | 0.079184 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 0.71 Other | | 0.02032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549704 ave 549704 max 549704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549704 Ave neighs/atom = 137.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229077817905, Press = 1.20253844485838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 882000 -9077.9591 -9077.9591 -9238.9069 -9238.9069 311.36448 311.36448 95277.429 95277.429 -435.81238 -435.81238 883000 -9076.4667 -9076.4667 -9240.4599 -9240.4599 317.25597 317.25597 95269.24 95269.24 1711.5694 1711.5694 Loop time of 43.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.190 hours/ns, 22.786 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.37 | 43.37 | 43.37 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3624 | 0.3624 | 0.3624 | 0.0 | 0.83 Other | | 0.04959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550072 ave 550072 max 550072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550072 Ave neighs/atom = 137.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229261882512, Press = 1.24675890539431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 883000 -9076.4667 -9076.4667 -9240.4599 -9240.4599 317.25597 317.25597 95269.24 95269.24 1711.5694 1711.5694 884000 -9080.4447 -9080.4447 -9238.5461 -9238.5461 305.85793 305.85793 95409.783 95409.783 135.23889 135.23889 Loop time of 43.8005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.831 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.201 | 43.201 | 43.201 | 0.0 | 98.63 Neigh | 0.054137 | 0.054137 | 0.054137 | 0.0 | 0.12 Comm | 0.11497 | 0.11497 | 0.11497 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37028 | 0.37028 | 0.37028 | 0.0 | 0.85 Other | | 0.0599 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549446 ave 549446 max 549446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549446 Ave neighs/atom = 137.362 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227903303394, Press = 1.19548142217693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 884000 -9080.4447 -9080.4447 -9238.5461 -9238.5461 305.85793 305.85793 95409.783 95409.783 135.23889 135.23889 885000 -9080.7937 -9080.7937 -9242.42 -9242.42 312.67686 312.67686 95370.213 95370.213 345.67229 345.67229 Loop time of 34.0557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.364 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.651 | 33.651 | 33.651 | 0.0 | 98.81 Neigh | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.05 Comm | 0.055198 | 0.055198 | 0.055198 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29447 | 0.29447 | 0.29447 | 0.0 | 0.86 Other | | 0.03691 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549770 ave 549770 max 549770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549770 Ave neighs/atom = 137.442 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227038417947, Press = 1.19116760661448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 885000 -9080.7937 -9080.7937 -9242.42 -9242.42 312.67686 312.67686 95370.213 95370.213 345.67229 345.67229 886000 -9077.4267 -9077.4267 -9238.1748 -9238.1748 310.97805 310.97805 95381.285 95381.285 3782.8688 3782.8688 Loop time of 43.149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.986 hours/ns, 23.176 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.741 | 42.741 | 42.741 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091707 | 0.091707 | 0.091707 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27562 | 0.27562 | 0.27562 | 0.0 | 0.64 Other | | 0.04071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549620 ave 549620 max 549620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549620 Ave neighs/atom = 137.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224467735154, Press = 1.18575534324046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 886000 -9077.4267 -9077.4267 -9238.1748 -9238.1748 310.97805 310.97805 95381.285 95381.285 3782.8688 3782.8688 887000 -9076.9163 -9076.9163 -9240.2793 -9240.2793 316.03681 316.03681 95524.448 95524.448 -2362.7676 -2362.7676 Loop time of 50.5162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.032 hours/ns, 19.796 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.957 | 49.957 | 49.957 | 0.0 | 98.89 Neigh | 0.03809 | 0.03809 | 0.03809 | 0.0 | 0.08 Comm | 0.071338 | 0.071338 | 0.071338 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43038 | 0.43038 | 0.43038 | 0.0 | 0.85 Other | | 0.01983 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550018 ave 550018 max 550018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550018 Ave neighs/atom = 137.505 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222525635633, Press = 1.16967277606748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 887000 -9076.9163 -9076.9163 -9240.2793 -9240.2793 316.03681 316.03681 95524.448 95524.448 -2362.7676 -2362.7676 888000 -9086.2467 -9086.2467 -9244.7223 -9244.7223 306.5817 306.5817 95474.644 95474.644 -1249.7933 -1249.7933 Loop time of 46.1235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.812 hours/ns, 21.681 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.629 | 45.629 | 45.629 | 0.0 | 98.93 Neigh | 0.04015 | 0.04015 | 0.04015 | 0.0 | 0.09 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31642 | 0.31642 | 0.31642 | 0.0 | 0.69 Other | | 0.01971 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548966 ave 548966 max 548966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548966 Ave neighs/atom = 137.242 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221385981468, Press = 1.207371781772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 888000 -9086.2467 -9086.2467 -9244.7223 -9244.7223 306.5817 306.5817 95474.644 95474.644 -1249.7933 -1249.7933 889000 -9078.2762 -9078.2762 -9240.6387 -9240.6387 314.10122 314.10122 95349.699 95349.699 3314.1363 3314.1363 Loop time of 26.6176 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.394 hours/ns, 37.569 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.352 | 26.352 | 26.352 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083456 | 0.083456 | 0.083456 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.60 Other | | 0.02072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549106 ave 549106 max 549106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549106 Ave neighs/atom = 137.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219825015682, Press = 1.20917066785785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 889000 -9078.2762 -9078.2762 -9240.6387 -9240.6387 314.10122 314.10122 95349.699 95349.699 3314.1363 3314.1363 890000 -9080.7592 -9080.7592 -9239.3094 -9239.3094 306.72597 306.72597 95489.569 95489.569 -5309.0142 -5309.0142 Loop time of 43.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.035 hours/ns, 23.080 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.904 | 42.904 | 42.904 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087081 | 0.087081 | 0.087081 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29637 | 0.29637 | 0.29637 | 0.0 | 0.68 Other | | 0.03995 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550072 ave 550072 max 550072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550072 Ave neighs/atom = 137.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217967460149, Press = 1.19517608807307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 890000 -9080.7592 -9080.7592 -9239.3094 -9239.3094 306.72597 306.72597 95489.569 95489.569 -5309.0142 -5309.0142 891000 -9076.9852 -9076.9852 -9241.9113 -9241.9113 319.06073 319.06073 95362.94 95362.94 1579.4252 1579.4252 Loop time of 51.1554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.689 ns/day, 14.210 hours/ns, 19.548 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.438 | 50.438 | 50.438 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.50673 | 0.50673 | 0.50673 | 0.0 | 0.99 Other | | 0.04713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548992 ave 548992 max 548992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548992 Ave neighs/atom = 137.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218012987426, Press = 1.21705238601319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 891000 -9076.9852 -9076.9852 -9241.9113 -9241.9113 319.06073 319.06073 95362.94 95362.94 1579.4252 1579.4252 892000 -9081.4682 -9081.4682 -9241.2986 -9241.2986 309.20263 309.20263 95414.5 95414.5 264.59116 264.59116 Loop time of 46.6834 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.421 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.155 | 46.155 | 46.155 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3399 | 0.3399 | 0.3399 | 0.0 | 0.73 Other | | 0.03576 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549710 ave 549710 max 549710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549710 Ave neighs/atom = 137.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216171993487, Press = 1.19003004391111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 892000 -9081.4682 -9081.4682 -9241.2986 -9241.2986 309.20263 309.20263 95414.5 95414.5 264.59116 264.59116 893000 -9079.9244 -9079.9244 -9242.3681 -9242.3681 314.25829 314.25829 95376.59 95376.59 1201.2678 1201.2678 Loop time of 33.1222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.201 hours/ns, 30.191 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.756 | 32.756 | 32.756 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082828 | 0.082828 | 0.082828 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25362 | 0.25362 | 0.25362 | 0.0 | 0.77 Other | | 0.02954 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549050 ave 549050 max 549050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549050 Ave neighs/atom = 137.262 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214544200554, Press = 1.20359538231485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 893000 -9079.9244 -9079.9244 -9242.3681 -9242.3681 314.25829 314.25829 95376.59 95376.59 1201.2678 1201.2678 894000 -9075.9125 -9075.9125 -9238.4033 -9238.4033 314.34932 314.34932 95365.019 95365.019 581.54684 581.54684 Loop time of 47.1608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.100 hours/ns, 21.204 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.605 | 46.605 | 46.605 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078797 | 0.078797 | 0.078797 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39733 | 0.39733 | 0.39733 | 0.0 | 0.84 Other | | 0.07969 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549516 ave 549516 max 549516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549516 Ave neighs/atom = 137.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214334909628, Press = 1.20295941612718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 894000 -9075.9125 -9075.9125 -9238.4033 -9238.4033 314.34932 314.34932 95365.019 95365.019 581.54684 581.54684 895000 -9082.2602 -9082.2602 -9241.5306 -9241.5306 308.11928 308.11928 95329.91 95329.91 -1560.6343 -1560.6343 Loop time of 47.7962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.277 hours/ns, 20.922 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.259 | 47.259 | 47.259 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37132 | 0.37132 | 0.37132 | 0.0 | 0.78 Other | | 0.05482 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549650 ave 549650 max 549650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549650 Ave neighs/atom = 137.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216024267159, Press = 1.200241975886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 895000 -9082.2602 -9082.2602 -9241.5306 -9241.5306 308.11928 308.11928 95329.91 95329.91 -1560.6343 -1560.6343 896000 -9078.9709 -9078.9709 -9242.0993 -9242.0993 315.58312 315.58312 95406.457 95406.457 7.4162203 7.4162203 Loop time of 33.687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.357 hours/ns, 29.685 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.301 | 33.301 | 33.301 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22841 | 0.22841 | 0.22841 | 0.0 | 0.68 Other | | 0.0203 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550122 ave 550122 max 550122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550122 Ave neighs/atom = 137.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217037128446, Press = 1.17104796528676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 896000 -9078.9709 -9078.9709 -9242.0993 -9242.0993 315.58312 315.58312 95406.457 95406.457 7.4162203 7.4162203 897000 -9083.5228 -9083.5228 -9247.8142 -9247.8142 317.83273 317.83273 95331.921 95331.921 -1570.0379 -1570.0379 Loop time of 43.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.175 hours/ns, 22.816 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.3 | 43.3 | 43.3 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38596 | 0.38596 | 0.38596 | 0.0 | 0.88 Other | | 0.03007 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549234 ave 549234 max 549234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549234 Ave neighs/atom = 137.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217301457714, Press = 1.18726112317596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 897000 -9083.5228 -9083.5228 -9247.8142 -9247.8142 317.83273 317.83273 95331.921 95331.921 -1570.0379 -1570.0379 898000 -9074.0532 -9074.0532 -9239.3511 -9239.3511 319.78014 319.78014 95315.331 95315.331 -1031.6401 -1031.6401 Loop time of 46.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.445 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.088 | 46.088 | 46.088 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38498 | 0.38498 | 0.38498 | 0.0 | 0.83 Other | | 0.05099 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549778 ave 549778 max 549778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549778 Ave neighs/atom = 137.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219491668215, Press = 1.18870769045662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 898000 -9074.0532 -9074.0532 -9239.3511 -9239.3511 319.78014 319.78014 95315.331 95315.331 -1031.6401 -1031.6401 899000 -9081.9577 -9081.9577 -9243.5594 -9243.5594 312.62937 312.62937 95328.483 95328.483 -734.80614 -734.80614 Loop time of 48.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.586 hours/ns, 20.446 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.208 | 48.208 | 48.208 | 0.0 | 98.57 Neigh | 0.047897 | 0.047897 | 0.047897 | 0.0 | 0.10 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44849 | 0.44849 | 0.44849 | 0.0 | 0.92 Other | | 0.09931 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549368 ave 549368 max 549368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549368 Ave neighs/atom = 137.342 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220444356219, Press = 1.18223285414628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 899000 -9081.9577 -9081.9577 -9243.5594 -9243.5594 312.62937 312.62937 95328.483 95328.483 -734.80614 -734.80614 900000 -9072.025 -9072.025 -9237.3117 -9237.3117 319.75847 319.75847 95427.038 95427.038 -1028.4124 -1028.4124 Loop time of 35.4686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.194 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.126 | 35.126 | 35.126 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 0.60 Other | | 0.02065 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549952 ave 549952 max 549952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549952 Ave neighs/atom = 137.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222612092142, Press = 1.17400827008132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 900000 -9072.025 -9072.025 -9237.3117 -9237.3117 319.75847 319.75847 95427.038 95427.038 -1028.4124 -1028.4124 901000 -9083.4508 -9083.4508 -9248.0366 -9248.0366 318.40225 318.40225 95466.393 95466.393 -4662.6951 -4662.6951 Loop time of 46.5578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.479 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.033 | 46.033 | 46.033 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40596 | 0.40596 | 0.40596 | 0.0 | 0.87 Other | | 0.03973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549366 ave 549366 max 549366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549366 Ave neighs/atom = 137.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223270535403, Press = 1.15871111144441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 901000 -9083.4508 -9083.4508 -9248.0366 -9248.0366 318.40225 318.40225 95466.393 95466.393 -4662.6951 -4662.6951 902000 -9085.2129 -9085.2129 -9245.1084 -9245.1084 309.3288 309.3288 95429.271 95429.271 -1625.763 -1625.763 Loop time of 45.8304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.24 | 45.24 | 45.24 | 0.0 | 98.71 Neigh | 0.03812 | 0.03812 | 0.03812 | 0.0 | 0.08 Comm | 0.089005 | 0.089005 | 0.089005 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38123 | 0.38123 | 0.38123 | 0.0 | 0.83 Other | | 0.08184 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549056 ave 549056 max 549056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549056 Ave neighs/atom = 137.264 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223072928742, Press = 1.14201758469097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 902000 -9085.2129 -9085.2129 -9245.1084 -9245.1084 309.3288 309.3288 95429.271 95429.271 -1625.763 -1625.763 903000 -9082.1019 -9082.1019 -9242.571 -9242.571 310.43843 310.43843 95408.719 95408.719 654.71872 654.71872 Loop time of 39.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.848 hours/ns, 25.606 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.603 | 38.603 | 38.603 | 0.0 | 98.85 Neigh | 0.048223 | 0.048223 | 0.048223 | 0.0 | 0.12 Comm | 0.073702 | 0.073702 | 0.073702 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30773 | 0.30773 | 0.30773 | 0.0 | 0.79 Other | | 0.02051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549046 ave 549046 max 549046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549046 Ave neighs/atom = 137.262 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220596993271, Press = 1.20774133828496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 903000 -9082.1019 -9082.1019 -9242.571 -9242.571 310.43843 310.43843 95408.719 95408.719 654.71872 654.71872 904000 -9085.4119 -9085.4119 -9242.6353 -9242.6353 304.15923 304.15923 95519.017 95519.017 -2926.9264 -2926.9264 Loop time of 42.1383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.705 hours/ns, 23.731 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.665 | 41.665 | 41.665 | 0.0 | 98.88 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 0.08 Comm | 0.089498 | 0.089498 | 0.089498 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32072 | 0.32072 | 0.32072 | 0.0 | 0.76 Other | | 0.02808 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549724 ave 549724 max 549724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549724 Ave neighs/atom = 137.431 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219771548608, Press = 1.16198000915674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 904000 -9085.4119 -9085.4119 -9242.6353 -9242.6353 304.15923 304.15923 95519.017 95519.017 -2926.9264 -2926.9264 905000 -9078.8246 -9078.8246 -9240.3007 -9240.3007 312.38651 312.38651 95411.595 95411.595 -1148.3655 -1148.3655 Loop time of 47.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.836 ns/day, 13.075 hours/ns, 21.245 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.597 | 46.597 | 46.597 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33146 | 0.33146 | 0.33146 | 0.0 | 0.70 Other | | 0.02324 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548868 ave 548868 max 548868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548868 Ave neighs/atom = 137.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221204948268, Press = 1.16393825917733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 905000 -9078.8246 -9078.8246 -9240.3007 -9240.3007 312.38651 312.38651 95411.595 95411.595 -1148.3655 -1148.3655 906000 -9082.0117 -9082.0117 -9246.7238 -9246.7238 318.64674 318.64674 95398.561 95398.561 -333.76879 -333.76879 Loop time of 45.1505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.542 hours/ns, 22.148 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.728 | 44.728 | 44.728 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053218 | 0.053218 | 0.053218 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.30893 | 0.30893 | 0.30893 | 0.0 | 0.68 Other | | 0.0599 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549336 ave 549336 max 549336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549336 Ave neighs/atom = 137.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220972796143, Press = 1.16701685057774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 906000 -9082.0117 -9082.0117 -9246.7238 -9246.7238 318.64674 318.64674 95398.561 95398.561 -333.76879 -333.76879 907000 -9089.2823 -9089.2823 -9247.1504 -9247.1504 305.40666 305.40666 95345.639 95345.639 794.89774 794.89774 Loop time of 34.4529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.025 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.184 | 34.184 | 34.184 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080249 | 0.080249 | 0.080249 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.49 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549564 ave 549564 max 549564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549564 Ave neighs/atom = 137.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220087500376, Press = 1.16824952959924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 907000 -9089.2823 -9089.2823 -9247.1504 -9247.1504 305.40666 305.40666 95345.639 95345.639 794.89774 794.89774 908000 -9079.8063 -9079.8063 -9240.7455 -9240.7455 311.34789 311.34789 95342.724 95342.724 752.67781 752.67781 Loop time of 45.3058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.585 hours/ns, 22.072 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.713 | 44.713 | 44.713 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 0.89 Other | | 0.01961 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549798 ave 549798 max 549798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549798 Ave neighs/atom = 137.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218316235234, Press = 1.1704394628828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 908000 -9079.8063 -9079.8063 -9240.7455 -9240.7455 311.34789 311.34789 95342.724 95342.724 752.67781 752.67781 909000 -9082.112 -9082.112 -9245.0161 -9245.0161 315.14908 315.14908 95445.772 95445.772 879.52464 879.52464 Loop time of 45.6637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.684 hours/ns, 21.899 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.222 | 45.222 | 45.222 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31558 | 0.31558 | 0.31558 | 0.0 | 0.69 Other | | 0.01996 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549540 ave 549540 max 549540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549540 Ave neighs/atom = 137.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216562323189, Press = 1.1471039955318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 909000 -9082.112 -9082.112 -9245.0161 -9245.0161 315.14908 315.14908 95445.772 95445.772 879.52464 879.52464 910000 -9080.8033 -9080.8033 -9240.5174 -9240.5174 308.97787 308.97787 95358.183 95358.183 -1037.8988 -1037.8988 Loop time of 32.5997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.055 hours/ns, 30.675 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.267 | 32.267 | 32.267 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26695 | 0.26695 | 0.26695 | 0.0 | 0.82 Other | | 0.02019 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549226 ave 549226 max 549226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549226 Ave neighs/atom = 137.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.215028988874, Press = 1.17458239457288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 910000 -9080.8033 -9080.8033 -9240.5174 -9240.5174 308.97787 308.97787 95358.183 95358.183 -1037.8988 -1037.8988 911000 -9086.6086 -9086.6086 -9244.8793 -9244.8793 306.18536 306.18536 95367.394 95367.394 2906.2715 2906.2715 Loop time of 23.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 3.621 ns/day, 6.629 hours/ns, 41.906 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.604 | 23.604 | 23.604 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047314 | 0.047314 | 0.047314 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19044 | 0.19044 | 0.19044 | 0.0 | 0.80 Other | | 0.02047 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549660 ave 549660 max 549660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549660 Ave neighs/atom = 137.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21429041596, Press = 1.17545965860155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 911000 -9086.6086 -9086.6086 -9244.8793 -9244.8793 306.18536 306.18536 95367.394 95367.394 2906.2715 2906.2715 912000 -9080.8701 -9080.8701 -9243.8251 -9243.8251 315.24737 315.24737 95284.381 95284.381 4886.8401 4886.8401 Loop time of 23.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.475 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047346 | 0.047346 | 0.047346 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.70 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549560 ave 549560 max 549560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549560 Ave neighs/atom = 137.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212128331651, Press = 1.13542076729204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 912000 -9080.8701 -9080.8701 -9243.8251 -9243.8251 315.24737 315.24737 95284.381 95284.381 4886.8401 4886.8401 913000 -9087.139 -9087.139 -9246.9974 -9246.9974 309.25697 309.25697 95395.51 95395.51 573.33487 573.33487 Loop time of 22.7443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.318 hours/ns, 43.967 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.497 | 22.497 | 22.497 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046725 | 0.046725 | 0.046725 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.79 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550280 ave 550280 max 550280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550280 Ave neighs/atom = 137.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.21085303927, Press = 1.18129376584938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 913000 -9087.139 -9087.139 -9246.9974 -9246.9974 309.25697 309.25697 95395.51 95395.51 573.33487 573.33487 914000 -9082.9546 -9082.9546 -9246.3262 -9246.3262 316.05341 316.05341 95383.199 95383.199 -3706.183 -3706.183 Loop time of 22.724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.802 ns/day, 6.312 hours/ns, 44.006 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.475 | 22.475 | 22.475 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047228 | 0.047228 | 0.047228 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.80 Other | | 0.02068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549594 ave 549594 max 549594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549594 Ave neighs/atom = 137.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21137989871, Press = 1.15350775775168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 914000 -9082.9546 -9082.9546 -9246.3262 -9246.3262 316.05341 316.05341 95383.199 95383.199 -3706.183 -3706.183 915000 -9084.9618 -9084.9618 -9247.6802 -9247.6802 314.78984 314.78984 95421.196 95421.196 -487.62802 -487.62802 Loop time of 22.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.204 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.395 | 22.395 | 22.395 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046693 | 0.046693 | 0.046693 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.71 Other | | 0.02069 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549468 ave 549468 max 549468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549468 Ave neighs/atom = 137.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212651486791, Press = 1.15337594005408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 915000 -9084.9618 -9084.9618 -9247.6802 -9247.6802 314.78984 314.78984 95421.196 95421.196 -487.62802 -487.62802 916000 -9078.8468 -9078.8468 -9242.8048 -9242.8048 317.18797 317.18797 95443.317 95443.317 -2251.8713 -2251.8713 Loop time of 22.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.824 ns/day, 6.277 hours/ns, 44.254 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.348 | 22.348 | 22.348 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.72 Other | | 0.04029 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549416 ave 549416 max 549416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549416 Ave neighs/atom = 137.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214417612789, Press = 1.17533801137707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 916000 -9078.8468 -9078.8468 -9242.8048 -9242.8048 317.18797 317.18797 95443.317 95443.317 -2251.8713 -2251.8713 917000 -9081.8997 -9081.8997 -9243.1192 -9243.1192 311.89001 311.89001 95424.557 95424.557 2393.9456 2393.9456 Loop time of 23.0756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.744 ns/day, 6.410 hours/ns, 43.336 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.848 | 22.848 | 22.848 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.70 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549448 ave 549448 max 549448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549448 Ave neighs/atom = 137.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214399833401, Press = 1.16736105168581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 917000 -9081.8997 -9081.8997 -9243.1192 -9243.1192 311.89001 311.89001 95424.557 95424.557 2393.9456 2393.9456 918000 -9086.9276 -9086.9276 -9245.4847 -9245.4847 306.73952 306.73952 95392.067 95392.067 -964.99838 -964.99838 Loop time of 23.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.322 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.834 | 22.834 | 22.834 | 0.0 | 98.92 Neigh | 0.018691 | 0.018691 | 0.018691 | 0.0 | 0.08 Comm | 0.046997 | 0.046997 | 0.046997 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.70 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549082 ave 549082 max 549082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549082 Ave neighs/atom = 137.27 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214515640377, Press = 1.17871628903016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 918000 -9086.9276 -9086.9276 -9245.4847 -9245.4847 306.73952 306.73952 95392.067 95392.067 -964.99838 -964.99838 919000 -9085.2437 -9085.2437 -9247.0676 -9247.0676 313.05922 313.05922 95467.285 95467.285 156.1189 156.1189 Loop time of 22.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.840 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.582 | 22.582 | 22.582 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.70 Other | | 0.02068 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549582 ave 549582 max 549582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549582 Ave neighs/atom = 137.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215510278468, Press = 1.16639747585641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 919000 -9085.2437 -9085.2437 -9247.0676 -9247.0676 313.05922 313.05922 95467.285 95467.285 156.1189 156.1189 920000 -9083.7193 -9083.7193 -9244.7571 -9244.7571 311.5385 311.5385 95477.46 95477.46 -1591.2077 -1591.2077 Loop time of 22.8017 on 1 procs for 1000 steps with 4000 atoms Performance: 3.789 ns/day, 6.334 hours/ns, 43.856 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.556 | 22.556 | 22.556 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17657 | 0.17657 | 0.17657 | 0.0 | 0.77 Other | | 0.02062 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216555753471, Press = 1.17417732046163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 920000 -9083.7193 -9083.7193 -9244.7571 -9244.7571 311.5385 311.5385 95477.46 95477.46 -1591.2077 -1591.2077 921000 -9083.7912 -9083.7912 -9246.8196 -9246.8196 315.38948 315.38948 95348.57 95348.57 1351.6612 1351.6612 Loop time of 22.877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.777 ns/day, 6.355 hours/ns, 43.712 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046772 | 0.046772 | 0.046772 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 0.79 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549116 ave 549116 max 549116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549116 Ave neighs/atom = 137.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216102306317, Press = 1.15893167164079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 921000 -9083.7912 -9083.7912 -9246.8196 -9246.8196 315.38948 315.38948 95348.57 95348.57 1351.6612 1351.6612 922000 -9081.8694 -9081.8694 -9240.8459 -9240.8459 307.55094 307.55094 95436.081 95436.081 3881.311 3881.311 Loop time of 22.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.888 ns/day, 6.174 hours/ns, 44.995 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.995 | 21.995 | 21.995 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047719 | 0.047719 | 0.047719 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.72 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549842 ave 549842 max 549842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549842 Ave neighs/atom = 137.46 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217927240581, Press = 1.16268832176473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 922000 -9081.8694 -9081.8694 -9240.8459 -9240.8459 307.55094 307.55094 95436.081 95436.081 3881.311 3881.311 923000 -9081.3917 -9081.3917 -9243.8871 -9243.8871 314.35825 314.35825 95418.879 95418.879 94.469184 94.469184 Loop time of 21.5392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.983 hours/ns, 46.427 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.311 | 21.311 | 21.311 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549370 ave 549370 max 549370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549370 Ave neighs/atom = 137.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217814489144, Press = 1.16885120200099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 923000 -9081.3917 -9081.3917 -9243.8871 -9243.8871 314.35825 314.35825 95418.879 95418.879 94.469184 94.469184 924000 -9087.3787 -9087.3787 -9248.76 -9248.76 312.20294 312.20294 95458.126 95458.126 -2530.7873 -2530.7873 Loop time of 21.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.494 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.277 | 21.277 | 21.277 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046512 | 0.046512 | 0.046512 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.76 Other | | 0.02025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549228 ave 549228 max 549228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549228 Ave neighs/atom = 137.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215964035438, Press = 1.15471997625984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 924000 -9087.3787 -9087.3787 -9248.76 -9248.76 312.20294 312.20294 95458.126 95458.126 -2530.7873 -2530.7873 925000 -9084.6907 -9084.6907 -9249.52 -9249.52 318.87343 318.87343 95483.1 95483.1 -451.78791 -451.78791 Loop time of 21.8423 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.783 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16418 | 0.16418 | 0.16418 | 0.0 | 0.75 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549228 ave 549228 max 549228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549228 Ave neighs/atom = 137.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216873180037, Press = 1.17077369674853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 925000 -9084.6907 -9084.6907 -9249.52 -9249.52 318.87343 318.87343 95483.1 95483.1 -451.78791 -451.78791 926000 -9089.5558 -9089.5558 -9251.1996 -9251.1996 312.71078 312.71078 95466.283 95466.283 923.34606 923.34606 Loop time of 21.619 on 1 procs for 1000 steps with 4000 atoms Performance: 3.996 ns/day, 6.005 hours/ns, 46.256 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.376 | 21.376 | 21.376 | 0.0 | 98.87 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 0.07 Comm | 0.046627 | 0.046627 | 0.046627 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.74 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549008 ave 549008 max 549008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549008 Ave neighs/atom = 137.252 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217717153577, Press = 1.15896733220082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 926000 -9089.5558 -9089.5558 -9251.1996 -9251.1996 312.71078 312.71078 95466.283 95466.283 923.34606 923.34606 927000 -9082.1428 -9082.1428 -9244.7068 -9244.7068 314.49105 314.49105 95364.76 95364.76 1637.2279 1637.2279 Loop time of 21.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.134 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.448 | 21.448 | 21.448 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046383 | 0.046383 | 0.046383 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548926 ave 548926 max 548926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548926 Ave neighs/atom = 137.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216027032932, Press = 1.17529126320777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 927000 -9082.1428 -9082.1428 -9244.7068 -9244.7068 314.49105 314.49105 95364.76 95364.76 1637.2279 1637.2279 928000 -9093.5688 -9093.5688 -9250.5517 -9250.5517 303.69389 303.69389 95474.78 95474.78 -195.56776 -195.56776 Loop time of 21.6843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.023 hours/ns, 46.116 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.453 | 21.453 | 21.453 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047178 | 0.047178 | 0.047178 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.75 Other | | 0.02088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549744 ave 549744 max 549744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549744 Ave neighs/atom = 137.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214901102508, Press = 1.14538068103343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 928000 -9093.5688 -9093.5688 -9250.5517 -9250.5517 303.69389 303.69389 95474.78 95474.78 -195.56776 -195.56776 929000 -9081.5162 -9081.5162 -9244.2518 -9244.2518 314.82297 314.82297 95574.641 95574.641 -2202.6146 -2202.6146 Loop time of 21.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.026 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.496 | 21.496 | 21.496 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047159 | 0.047159 | 0.047159 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 0.75 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213652897588, Press = 1.10790998048152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 929000 -9081.5162 -9081.5162 -9244.2518 -9244.2518 314.82297 314.82297 95574.641 95574.641 -2202.6146 -2202.6146 930000 -9086.7968 -9086.7968 -9248.5223 -9248.5223 312.86897 312.86897 95469.309 95469.309 231.37824 231.37824 Loop time of 21.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.060 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.481 | 21.481 | 21.481 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047161 | 0.047161 | 0.047161 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.74 Other | | 0.02083 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548170 ave 548170 max 548170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548170 Ave neighs/atom = 137.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215329589601, Press = 1.14587030545003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 930000 -9086.7968 -9086.7968 -9248.5223 -9248.5223 312.86897 312.86897 95469.309 95469.309 231.37824 231.37824 931000 -9083.1308 -9083.1308 -9248.9533 -9248.9533 320.7949 320.7949 95474.057 95474.057 1827.3448 1827.3448 Loop time of 21.6356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.220 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046958 | 0.046958 | 0.046958 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.75 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548946 ave 548946 max 548946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548946 Ave neighs/atom = 137.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216409203686, Press = 1.13239550774072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 931000 -9083.1308 -9083.1308 -9248.9533 -9248.9533 320.7949 320.7949 95474.057 95474.057 1827.3448 1827.3448 932000 -9085.7163 -9085.7163 -9246.3545 -9246.3545 310.7655 310.7655 95461.635 95461.635 1097.0642 1097.0642 Loop time of 21.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.794 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046685 | 0.046685 | 0.046685 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.74 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549140 ave 549140 max 549140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549140 Ave neighs/atom = 137.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214262264264, Press = 1.15797291917011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 932000 -9085.7163 -9085.7163 -9246.3545 -9246.3545 310.7655 310.7655 95461.635 95461.635 1097.0642 1097.0642 933000 -9086.1732 -9086.1732 -9251.0798 -9251.0798 319.02298 319.02298 95461.169 95461.169 -3039.5233 -3039.5233 Loop time of 21.8499 on 1 procs for 1000 steps with 4000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.767 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.62 | 21.62 | 21.62 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046784 | 0.046784 | 0.046784 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16206 | 0.16206 | 0.16206 | 0.0 | 0.74 Other | | 0.02078 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549166 ave 549166 max 549166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549166 Ave neighs/atom = 137.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214479681307, Press = 1.1501714176768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 933000 -9086.1732 -9086.1732 -9251.0798 -9251.0798 319.02298 319.02298 95461.169 95461.169 -3039.5233 -3039.5233 934000 -9080.7844 -9080.7844 -9245.2032 -9245.2032 318.07924 318.07924 95367.63 95367.63 2415.7118 2415.7118 Loop time of 21.5136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.482 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.75 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549258 ave 549258 max 549258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549258 Ave neighs/atom = 137.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214976877632, Press = 1.14872953057774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 934000 -9080.7844 -9080.7844 -9245.2032 -9245.2032 318.07924 318.07924 95367.63 95367.63 2415.7118 2415.7118 935000 -9087.1902 -9087.1902 -9243.871 -9243.871 303.10968 303.10968 95440.705 95440.705 -1103.6581 -1103.6581 Loop time of 21.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.029 hours/ns, 46.074 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.76 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549726 ave 549726 max 549726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549726 Ave neighs/atom = 137.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216087842068, Press = 1.15673562988877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 935000 -9087.1902 -9087.1902 -9243.871 -9243.871 303.10968 303.10968 95440.705 95440.705 -1103.6581 -1103.6581 936000 -9084.5593 -9084.5593 -9247.7667 -9247.7667 315.73579 315.73579 95440.374 95440.374 2024.7328 2024.7328 Loop time of 21.687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.111 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04651 | 0.04651 | 0.04651 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.75 Other | | 0.02306 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549444 ave 549444 max 549444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549444 Ave neighs/atom = 137.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216458232665, Press = 1.14329234467622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 936000 -9084.5593 -9084.5593 -9247.7667 -9247.7667 315.73579 315.73579 95440.374 95440.374 2024.7328 2024.7328 937000 -9090.5307 -9090.5307 -9249.3777 -9249.3777 307.30036 307.30036 95448.913 95448.913 -2150.3638 -2150.3638 Loop time of 21.7927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.054 hours/ns, 45.887 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.563 | 21.563 | 21.563 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046369 | 0.046369 | 0.046369 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.75 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549364 ave 549364 max 549364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549364 Ave neighs/atom = 137.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214518102309, Press = 1.09970105324281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 937000 -9090.5307 -9090.5307 -9249.3777 -9249.3777 307.30036 307.30036 95448.913 95448.913 -2150.3638 -2150.3638 938000 -9085.1036 -9085.1036 -9247.0302 -9247.0302 313.25797 313.25797 95485.768 95485.768 313.40615 313.40615 Loop time of 21.9594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.935 ns/day, 6.100 hours/ns, 45.539 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.728 | 21.728 | 21.728 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046872 | 0.046872 | 0.046872 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.75 Other | | 0.02086 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549360 ave 549360 max 549360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549360 Ave neighs/atom = 137.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215213107131, Press = 1.13171554524541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 938000 -9085.1036 -9085.1036 -9247.0302 -9247.0302 313.25797 313.25797 95485.768 95485.768 313.40615 313.40615 939000 -9082.1728 -9082.1728 -9243.2903 -9243.2903 311.6929 311.6929 95519.713 95519.713 543.71678 543.71678 Loop time of 21.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.088 hours/ns, 45.623 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.688 | 21.688 | 21.688 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04755 | 0.04755 | 0.04755 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.74 Other | | 0.02102 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548996 ave 548996 max 548996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548996 Ave neighs/atom = 137.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215164841111, Press = 1.14504525923592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 939000 -9082.1728 -9082.1728 -9243.2903 -9243.2903 311.6929 311.6929 95519.713 95519.713 543.71678 543.71678 940000 -9084.5772 -9084.5772 -9247.1372 -9247.1372 314.4834 314.4834 95367.42 95367.42 1592.0734 1592.0734 Loop time of 21.6357 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.220 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.408 | 21.408 | 21.408 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046844 | 0.046844 | 0.046844 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.74 Other | | 0.0205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548920 ave 548920 max 548920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548920 Ave neighs/atom = 137.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213212923981, Press = 1.1576738255668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 940000 -9084.5772 -9084.5772 -9247.1372 -9247.1372 314.4834 314.4834 95367.42 95367.42 1592.0734 1592.0734 941000 -9091.177 -9091.177 -9249.5293 -9249.5293 306.34315 306.34315 95494.718 95494.718 -1715.6165 -1715.6165 Loop time of 21.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.089 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.466 | 21.466 | 21.466 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.76 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549696 ave 549696 max 549696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549696 Ave neighs/atom = 137.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2121749938, Press = 1.13189781043947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 941000 -9091.177 -9091.177 -9249.5293 -9249.5293 306.34315 306.34315 95494.718 95494.718 -1715.6165 -1715.6165 942000 -9089.8908 -9089.8908 -9247.9835 -9247.9835 305.84108 305.84108 95509.705 95509.705 -3963.2807 -3963.2807 Loop time of 21.6573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.174 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.426 | 21.426 | 21.426 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047817 | 0.047817 | 0.047817 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.75 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549156 ave 549156 max 549156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549156 Ave neighs/atom = 137.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211372028274, Press = 1.0952602035571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 942000 -9089.8908 -9089.8908 -9247.9835 -9247.9835 305.84108 305.84108 95509.705 95509.705 -3963.2807 -3963.2807 943000 -9084.486 -9084.486 -9245.2265 -9245.2265 310.96344 310.96344 95433.409 95433.409 4163.2697 4163.2697 Loop time of 21.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.069 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.478 | 21.478 | 21.478 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548662 ave 548662 max 548662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548662 Ave neighs/atom = 137.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209071053387, Press = 1.18344892369558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 943000 -9084.486 -9084.486 -9245.2265 -9245.2265 310.96344 310.96344 95433.409 95433.409 4163.2697 4163.2697 944000 -9089.9672 -9089.9672 -9246.6558 -9246.6558 303.12461 303.12461 95454.487 95454.487 1243.8714 1243.8714 Loop time of 21.6092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.277 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046322 | 0.046322 | 0.046322 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.75 Other | | 0.02022 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549304 ave 549304 max 549304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549304 Ave neighs/atom = 137.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208266396967, Press = 1.13105160646412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 944000 -9089.9672 -9089.9672 -9246.6558 -9246.6558 303.12461 303.12461 95454.487 95454.487 1243.8714 1243.8714 945000 -9083.8882 -9083.8882 -9249.4965 -9249.4965 320.38035 320.38035 95399.931 95399.931 5076.8393 5076.8393 Loop time of 21.8666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.732 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047059 | 0.047059 | 0.047059 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549230 ave 549230 max 549230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549230 Ave neighs/atom = 137.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206984710555, Press = 1.14749096294905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 945000 -9083.8882 -9083.8882 -9249.4965 -9249.4965 320.38035 320.38035 95399.931 95399.931 5076.8393 5076.8393 946000 -9086.1928 -9086.1928 -9247.609 -9247.609 312.27063 312.27063 95412.489 95412.489 -322.12831 -322.12831 Loop time of 21.6267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.995 ns/day, 6.007 hours/ns, 46.239 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.397 | 21.397 | 21.397 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046986 | 0.046986 | 0.046986 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.75 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549466 ave 549466 max 549466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549466 Ave neighs/atom = 137.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.207414943975, Press = 1.12958955437326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 946000 -9086.1928 -9086.1928 -9247.609 -9247.609 312.27063 312.27063 95412.489 95412.489 -322.12831 -322.12831 947000 -9079.614 -9079.614 -9242.2924 -9242.2924 314.71241 314.71241 95443.53 95443.53 -1678.234 -1678.234 Loop time of 21.6633 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.161 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.75 Other | | 0.02072 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549548 ave 549548 max 549548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549548 Ave neighs/atom = 137.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208660152865, Press = 1.11283840559431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 947000 -9079.614 -9079.614 -9242.2924 -9242.2924 314.71241 314.71241 95443.53 95443.53 -1678.234 -1678.234 948000 -9086.8609 -9086.8609 -9246.7056 -9246.7056 309.23055 309.23055 95456.059 95456.059 -1040.0224 -1040.0224 Loop time of 21.8452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.777 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.613 | 21.613 | 21.613 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04825 | 0.04825 | 0.04825 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.75 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549042 ave 549042 max 549042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549042 Ave neighs/atom = 137.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209638969087, Press = 1.11918342399905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 948000 -9086.8609 -9086.8609 -9246.7056 -9246.7056 309.23055 309.23055 95456.059 95456.059 -1040.0224 -1040.0224 949000 -9080.0888 -9080.0888 -9243.7323 -9243.7323 316.57947 316.57947 95459.369 95459.369 -3.3284145 -3.3284145 Loop time of 21.5907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.316 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.363 | 21.363 | 21.363 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046301 | 0.046301 | 0.046301 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.74 Other | | 0.02051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549206 ave 549206 max 549206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549206 Ave neighs/atom = 137.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209736252416, Press = 1.13694267621972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 949000 -9080.0888 -9080.0888 -9243.7323 -9243.7323 316.57947 316.57947 95459.369 95459.369 -3.3284145 -3.3284145 950000 -9087.9306 -9087.9306 -9245.8046 -9245.8046 305.41787 305.41787 95453.167 95453.167 1622.9881 1622.9881 Loop time of 21.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.056 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.482 | 21.482 | 21.482 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046764 | 0.046764 | 0.046764 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.75 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548820 ave 548820 max 548820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548820 Ave neighs/atom = 137.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210724978218, Press = 1.13856714361363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 950000 -9087.9306 -9087.9306 -9245.8046 -9245.8046 305.41787 305.41787 95453.167 95453.167 1622.9881 1622.9881 951000 -9085.2113 -9085.2113 -9247.3895 -9247.3895 313.74479 313.74479 95521.234 95521.234 1914.1775 1914.1775 Loop time of 21.9065 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.649 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.652 | 21.652 | 21.652 | 0.0 | 98.84 Neigh | 0.018712 | 0.018712 | 0.018712 | 0.0 | 0.09 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.77 Other | | 0.0207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7094 ave 7094 max 7094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548926 ave 548926 max 548926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548926 Ave neighs/atom = 137.232 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212650911434, Press = 1.11975360557309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 951000 -9085.2113 -9085.2113 -9247.3895 -9247.3895 313.74479 313.74479 95521.234 95521.234 1914.1775 1914.1775 952000 -9083.3473 -9083.3473 -9247.1106 -9247.1106 316.81125 316.81125 95505.853 95505.853 -439.19147 -439.19147 Loop time of 21.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.042 hours/ns, 45.978 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046791 | 0.046791 | 0.046791 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.74 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548708 ave 548708 max 548708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548708 Ave neighs/atom = 137.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214120191592, Press = 1.15363175049058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 952000 -9083.3473 -9083.3473 -9247.1106 -9247.1106 316.81125 316.81125 95505.853 95505.853 -439.19147 -439.19147 953000 -9085.3176 -9085.3176 -9243.4781 -9243.4781 305.97219 305.97219 95445.093 95445.093 1450.7599 1450.7599 Loop time of 21.7946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.964 ns/day, 6.054 hours/ns, 45.883 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.565 | 21.565 | 21.565 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046654 | 0.046654 | 0.046654 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.74 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548884 ave 548884 max 548884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548884 Ave neighs/atom = 137.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214260667674, Press = 1.16331644323783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 953000 -9085.3176 -9085.3176 -9243.4781 -9243.4781 305.97219 305.97219 95445.093 95445.093 1450.7599 1450.7599 954000 -9084.4523 -9084.4523 -9248.2633 -9248.2633 316.90353 316.90353 95517.957 95517.957 2972.7313 2972.7313 Loop time of 21.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.724 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.176 | 21.176 | 21.176 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046059 | 0.046059 | 0.046059 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.74 Other | | 0.02046 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549230 ave 549230 max 549230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549230 Ave neighs/atom = 137.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216744787907, Press = 1.11679724793203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 954000 -9084.4523 -9084.4523 -9248.2633 -9248.2633 316.90353 316.90353 95517.957 95517.957 2972.7313 2972.7313 955000 -9082.7394 -9082.7394 -9242.5723 -9242.5723 309.20757 309.20757 95497.987 95497.987 1085.3202 1085.3202 Loop time of 21.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.378 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.333 | 21.333 | 21.333 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046786 | 0.046786 | 0.046786 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.75 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548984 ave 548984 max 548984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548984 Ave neighs/atom = 137.246 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216258467814, Press = 1.15349773944256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 955000 -9082.7394 -9082.7394 -9242.5723 -9242.5723 309.20757 309.20757 95497.987 95497.987 1085.3202 1085.3202 956000 -9089.571 -9089.571 -9247.8693 -9247.8693 306.23873 306.23873 95473.475 95473.475 -1428.5916 -1428.5916 Loop time of 21.8016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.868 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04724 | 0.04724 | 0.04724 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.74 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548744 ave 548744 max 548744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548744 Ave neighs/atom = 137.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213732090754, Press = 1.12008054348636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 956000 -9089.571 -9089.571 -9247.8693 -9247.8693 306.23873 306.23873 95473.475 95473.475 -1428.5916 -1428.5916 957000 -9084.7205 -9084.7205 -9247.3054 -9247.3054 314.53164 314.53164 95544.676 95544.676 -1851.5315 -1851.5315 Loop time of 21.615 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.264 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046705 | 0.046705 | 0.046705 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.75 Other | | 0.02045 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549020 ave 549020 max 549020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549020 Ave neighs/atom = 137.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213280163866, Press = 1.12078905724364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 957000 -9084.7205 -9084.7205 -9247.3054 -9247.3054 314.53164 314.53164 95544.676 95544.676 -1851.5315 -1851.5315 958000 -9088.926 -9088.926 -9249.1318 -9249.1318 309.92905 309.92905 95530.512 95530.512 955.70746 955.70746 Loop time of 21.8982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.083 hours/ns, 45.666 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.665 | 21.665 | 21.665 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04857 | 0.04857 | 0.04857 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16439 | 0.16439 | 0.16439 | 0.0 | 0.75 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548378 ave 548378 max 548378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548378 Ave neighs/atom = 137.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213458819483, Press = 1.11562909885105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 958000 -9088.926 -9088.926 -9249.1318 -9249.1318 309.92905 309.92905 95530.512 95530.512 955.70746 955.70746 959000 -9081.1267 -9081.1267 -9242.9064 -9242.9064 312.97392 312.97392 95479.583 95479.583 815.92329 815.92329 Loop time of 21.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.170 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.431 | 21.431 | 21.431 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046475 | 0.046475 | 0.046475 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.75 Other | | 0.02059 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548698 ave 548698 max 548698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548698 Ave neighs/atom = 137.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214689509731, Press = 1.11030745424954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 959000 -9081.1267 -9081.1267 -9242.9064 -9242.9064 312.97392 312.97392 95479.583 95479.583 815.92329 815.92329 960000 -9086.4533 -9086.4533 -9249.5065 -9249.5065 315.43744 315.43744 95452.316 95452.316 -717.31008 -717.31008 Loop time of 21.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.399 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.323 | 21.323 | 21.323 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.76 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549204 ave 549204 max 549204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549204 Ave neighs/atom = 137.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215864732822, Press = 1.12200382959961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 960000 -9086.4533 -9086.4533 -9249.5065 -9249.5065 315.43744 315.43744 95452.316 95452.316 -717.31008 -717.31008 961000 -9082.8934 -9082.8934 -9244.4662 -9244.4662 312.57371 312.57371 95493.748 95493.748 -1091.5031 -1091.5031 Loop time of 21.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.662 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.668 | 21.668 | 21.668 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16403 | 0.16403 | 0.16403 | 0.0 | 0.75 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549234 ave 549234 max 549234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549234 Ave neighs/atom = 137.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215910907227, Press = 1.13465583832308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 961000 -9082.8934 -9082.8934 -9244.4662 -9244.4662 312.57371 312.57371 95493.748 95493.748 -1091.5031 -1091.5031 962000 -9085.6723 -9085.6723 -9245.1886 -9245.1886 308.59509 308.59509 95481.323 95481.323 2331.3624 2331.3624 Loop time of 21.902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.658 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.672 | 21.672 | 21.672 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046959 | 0.046959 | 0.046959 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548778 ave 548778 max 548778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548778 Ave neighs/atom = 137.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213888725817, Press = 1.15893936600775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 962000 -9085.6723 -9085.6723 -9245.1886 -9245.1886 308.59509 308.59509 95481.323 95481.323 2331.3624 2331.3624 963000 -9091.2712 -9091.2712 -9250.5831 -9250.5831 308.19964 308.19964 95493.692 95493.692 396.23233 396.23233 Loop time of 21.6782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.986 ns/day, 6.022 hours/ns, 46.129 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.448 | 21.448 | 21.448 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046832 | 0.046832 | 0.046832 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.75 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212959604449, Press = 1.11434471685174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 963000 -9091.2712 -9091.2712 -9250.5831 -9250.5831 308.19964 308.19964 95493.692 95493.692 396.23233 396.23233 964000 -9081.4677 -9081.4677 -9243.0466 -9243.0466 312.58523 312.58523 95479.587 95479.587 1895.6165 1895.6165 Loop time of 21.7761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.922 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 98.87 Neigh | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.08 Comm | 0.046718 | 0.046718 | 0.046718 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.74 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548918 ave 548918 max 548918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548918 Ave neighs/atom = 137.23 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211496302926, Press = 1.12148468308737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 964000 -9081.4677 -9081.4677 -9243.0466 -9243.0466 312.58523 312.58523 95479.587 95479.587 1895.6165 1895.6165 965000 -9084.2337 -9084.2337 -9245.169 -9245.169 311.34019 311.34019 95469.434 95469.434 3157.5012 3157.5012 Loop time of 21.8625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.740 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047694 | 0.047694 | 0.047694 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.74 Other | | 0.02054 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549172 ave 549172 max 549172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549172 Ave neighs/atom = 137.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211825430041, Press = 1.1246926503126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 965000 -9084.2337 -9084.2337 -9245.169 -9245.169 311.34019 311.34019 95469.434 95469.434 3157.5012 3157.5012 966000 -9086.3645 -9086.3645 -9246.4619 -9246.4619 309.7192 309.7192 95586.795 95586.795 721.77266 721.77266 Loop time of 21.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.453 | 21.453 | 21.453 | 0.0 | 98.86 Neigh | 0.018687 | 0.018687 | 0.018687 | 0.0 | 0.09 Comm | 0.046929 | 0.046929 | 0.046929 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.75 Other | | 0.02016 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548310 ave 548310 max 548310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548310 Ave neighs/atom = 137.077 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213744841395, Press = 1.0944469484195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 966000 -9086.3645 -9086.3645 -9246.4619 -9246.4619 309.7192 309.7192 95586.795 95586.795 721.77266 721.77266 967000 -9083.1026 -9083.1026 -9245.6815 -9245.6815 314.5199 314.5199 95553.243 95553.243 -99.70954 -99.70954 Loop time of 21.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.321 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.341 | 21.341 | 21.341 | 0.0 | 98.86 Neigh | 0.018628 | 0.018628 | 0.018628 | 0.0 | 0.09 Comm | 0.046795 | 0.046795 | 0.046795 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.75 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548334 ave 548334 max 548334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548334 Ave neighs/atom = 137.083 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214240701667, Press = 1.10119762884856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 967000 -9083.1026 -9083.1026 -9245.6815 -9245.6815 314.5199 314.5199 95553.243 95553.243 -99.70954 -99.70954 968000 -9083.6322 -9083.6322 -9245.8385 -9245.8385 313.79902 313.79902 95541.677 95541.677 -1079.6778 -1079.6778 Loop time of 21.713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.055 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.484 | 21.484 | 21.484 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046725 | 0.046725 | 0.046725 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548244 ave 548244 max 548244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548244 Ave neighs/atom = 137.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215299200684, Press = 1.1007437886812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 968000 -9083.6322 -9083.6322 -9245.8385 -9245.8385 313.79902 313.79902 95541.677 95541.677 -1079.6778 -1079.6778 969000 -9085.4247 -9085.4247 -9246.7468 -9246.7468 312.08853 312.08853 95475.57 95475.57 1380.0656 1380.0656 Loop time of 21.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.193 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047045 | 0.047045 | 0.047045 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.75 Other | | 0.0204 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548602 ave 548602 max 548602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548602 Ave neighs/atom = 137.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213102925032, Press = 1.14891542641111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 969000 -9085.4247 -9085.4247 -9246.7468 -9246.7468 312.08853 312.08853 95475.57 95475.57 1380.0656 1380.0656 970000 -9085.7199 -9085.7199 -9248.7562 -9248.7562 315.40485 315.40485 95547.318 95547.318 -1300.6547 -1300.6547 Loop time of 21.728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.024 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04827 | 0.04827 | 0.04827 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.75 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549168 ave 549168 max 549168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549168 Ave neighs/atom = 137.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212508153596, Press = 1.12625397063249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 970000 -9085.7199 -9085.7199 -9248.7562 -9248.7562 315.40485 315.40485 95547.318 95547.318 -1300.6547 -1300.6547 971000 -9086.2422 -9086.2422 -9247.3244 -9247.3244 311.62435 311.62435 95564.183 95564.183 -363.94149 -363.94149 Loop time of 21.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.017 ns/day, 5.975 hours/ns, 46.488 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.284 | 21.284 | 21.284 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045936 | 0.045936 | 0.045936 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.75 Other | | 0.02014 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548510 ave 548510 max 548510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548510 Ave neighs/atom = 137.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210980956168, Press = 1.12997162534156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 971000 -9086.2422 -9086.2422 -9247.3244 -9247.3244 311.62435 311.62435 95564.183 95564.183 -363.94149 -363.94149 972000 -9082.3842 -9082.3842 -9244.0388 -9244.0388 312.73175 312.73175 95578.51 95578.51 -2306.4971 -2306.4971 Loop time of 21.462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.962 hours/ns, 46.594 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.232 | 21.232 | 21.232 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047276 | 0.047276 | 0.047276 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.76 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548448 ave 548448 max 548448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548448 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211560213099, Press = 1.10059308419396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 972000 -9082.3842 -9082.3842 -9244.0388 -9244.0388 312.73175 312.73175 95578.51 95578.51 -2306.4971 -2306.4971 973000 -9084.7424 -9084.7424 -9247.8484 -9247.8484 315.53968 315.53968 95572.382 95572.382 871.87054 871.87054 Loop time of 21.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.092 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.464 | 21.464 | 21.464 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047852 | 0.047852 | 0.047852 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.75 Other | | 0.02076 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548438 ave 548438 max 548438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548438 Ave neighs/atom = 137.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210151053646, Press = 1.11195836764946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 973000 -9084.7424 -9084.7424 -9247.8484 -9247.8484 315.53968 315.53968 95572.382 95572.382 871.87054 871.87054 974000 -9084.4857 -9084.4857 -9247.4374 -9247.4374 315.24112 315.24112 95530.177 95530.177 1047.9995 1047.9995 Loop time of 21.5725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.355 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.343 | 21.343 | 21.343 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046759 | 0.046759 | 0.046759 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.75 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548690 ave 548690 max 548690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548690 Ave neighs/atom = 137.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2088927782, Press = 1.11561981970358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 974000 -9084.4857 -9084.4857 -9247.4374 -9247.4374 315.24112 315.24112 95530.177 95530.177 1047.9995 1047.9995 975000 -9087.3242 -9087.3242 -9246.8821 -9246.8821 308.67558 308.67558 95536.976 95536.976 56.726701 56.726701 Loop time of 21.6508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.422 | 21.422 | 21.422 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046185 | 0.046185 | 0.046185 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.75 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548898 ave 548898 max 548898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548898 Ave neighs/atom = 137.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206887437011, Press = 1.11455816833163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 975000 -9087.3242 -9087.3242 -9246.8821 -9246.8821 308.67558 308.67558 95536.976 95536.976 56.726701 56.726701 976000 -9088.142 -9088.142 -9247.7254 -9247.7254 308.72497 308.72497 95509.437 95509.437 -2340.4382 -2340.4382 Loop time of 21.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.597 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.232 | 21.232 | 21.232 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04649 | 0.04649 | 0.04649 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.75 Other | | 0.02056 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548502 ave 548502 max 548502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548502 Ave neighs/atom = 137.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206523074585, Press = 1.07769396928927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 976000 -9088.142 -9088.142 -9247.7254 -9247.7254 308.72497 308.72497 95509.437 95509.437 -2340.4382 -2340.4382 977000 -9079.034 -9079.034 -9247.7221 -9247.7221 326.33869 326.33869 95600.674 95600.674 -1207.7653 -1207.7653 Loop time of 21.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.274 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.381 | 21.381 | 21.381 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046818 | 0.046818 | 0.046818 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.75 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549064 ave 549064 max 549064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549064 Ave neighs/atom = 137.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.207978667613, Press = 1.10143838751611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 977000 -9079.034 -9079.034 -9247.7221 -9247.7221 326.33869 326.33869 95600.674 95600.674 -1207.7653 -1207.7653 978000 -9086.8701 -9086.8701 -9247.3896 -9247.3896 310.53592 310.53592 95530.212 95530.212 -289.57875 -289.57875 Loop time of 21.6033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.289 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.374 | 21.374 | 21.374 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046597 | 0.046597 | 0.046597 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548402 ave 548402 max 548402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548402 Ave neighs/atom = 137.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209068110634, Press = 1.09754777456997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 978000 -9086.8701 -9086.8701 -9247.3896 -9247.3896 310.53592 310.53592 95530.212 95530.212 -289.57875 -289.57875 979000 -9085.2223 -9085.2223 -9245.6523 -9245.6523 310.36284 310.36284 95646.553 95646.553 -1271.4283 -1271.4283 Loop time of 21.7767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.921 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 98.86 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.08 Comm | 0.047066 | 0.047066 | 0.047066 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.75 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548100 ave 548100 max 548100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548100 Ave neighs/atom = 137.025 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209197994437, Press = 1.08537519267945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 979000 -9085.2223 -9085.2223 -9245.6523 -9245.6523 310.36284 310.36284 95646.553 95646.553 -1271.4283 -1271.4283 980000 -9084.4986 -9084.4986 -9248.0675 -9248.0675 316.43507 316.43507 95553.897 95553.897 2035.7659 2035.7659 Loop time of 21.6285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.235 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.399 | 21.399 | 21.399 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.75 Other | | 0.02186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548134 ave 548134 max 548134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548134 Ave neighs/atom = 137.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208860493827, Press = 1.11902516697728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 980000 -9084.4986 -9084.4986 -9248.0675 -9248.0675 316.43507 316.43507 95553.897 95553.897 2035.7659 2035.7659 981000 -9086.4428 -9086.4428 -9251.0348 -9251.0348 318.41432 318.41432 95611.215 95611.215 -370.65564 -370.65564 Loop time of 21.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.068 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046767 | 0.046767 | 0.046767 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 0.76 Other | | 0.02067 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548726 ave 548726 max 548726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548726 Ave neighs/atom = 137.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210647247251, Press = 1.13960546916448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 981000 -9086.4428 -9086.4428 -9251.0348 -9251.0348 318.41432 318.41432 95611.215 95611.215 -370.65564 -370.65564 982000 -9089.2541 -9089.2541 -9249.4634 -9249.4634 309.93561 309.93561 95533.067 95533.067 1822.1378 1822.1378 Loop time of 21.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.032 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.496 | 21.496 | 21.496 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046536 | 0.046536 | 0.046536 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.74 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548020 ave 548020 max 548020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548020 Ave neighs/atom = 137.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210209951937, Press = 1.09240305769965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 982000 -9089.2541 -9089.2541 -9249.4634 -9249.4634 309.93561 309.93561 95533.067 95533.067 1822.1378 1822.1378 983000 -9088.1774 -9088.1774 -9250.7812 -9250.7812 314.56805 314.56805 95590.187 95590.187 -444.01052 -444.01052 Loop time of 21.9196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.089 hours/ns, 45.621 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.671 | 21.671 | 21.671 | 0.0 | 98.87 Neigh | 0.017804 | 0.017804 | 0.017804 | 0.0 | 0.08 Comm | 0.046919 | 0.046919 | 0.046919 | 0.0 | 0.21 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.74 Other | | 0.0202 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548710 ave 548710 max 548710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548710 Ave neighs/atom = 137.178 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210111717238, Press = 1.08530260066366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 983000 -9088.1774 -9088.1774 -9250.7812 -9250.7812 314.56805 314.56805 95590.187 95590.187 -444.01052 -444.01052 984000 -9083.0642 -9083.0642 -9246.8345 -9246.8345 316.8248 316.8248 95471.479 95471.479 4900.1431 4900.1431 Loop time of 21.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.817 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.595 | 21.595 | 21.595 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048648 | 0.048648 | 0.048648 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.74 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548192 ave 548192 max 548192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548192 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211061090453, Press = 1.14368602141403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 984000 -9083.0642 -9083.0642 -9246.8345 -9246.8345 316.8248 316.8248 95471.479 95471.479 4900.1431 4900.1431 985000 -9088.4936 -9088.4936 -9247.8463 -9247.8463 308.27858 308.27858 95539.166 95539.166 104.39176 104.39176 Loop time of 21.702 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.079 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16594 | 0.16594 | 0.16594 | 0.0 | 0.76 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549246 ave 549246 max 549246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549246 Ave neighs/atom = 137.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212189998847, Press = 1.09721676058512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 985000 -9088.4936 -9088.4936 -9247.8463 -9247.8463 308.27858 308.27858 95539.166 95539.166 104.39176 104.39176 986000 -9085.8191 -9085.8191 -9248.9283 -9248.9283 315.54578 315.54578 95660.474 95660.474 -631.70726 -631.70726 Loop time of 21.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.793 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.74 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548656 ave 548656 max 548656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548656 Ave neighs/atom = 137.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212788179592, Press = 1.07942715068074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 986000 -9085.8191 -9085.8191 -9248.9283 -9248.9283 315.54578 315.54578 95660.474 95660.474 -631.70726 -631.70726 987000 -9088.0433 -9088.0433 -9247.4144 -9247.4144 308.31423 308.31423 95553.883 95553.883 -633.54797 -633.54797 Loop time of 21.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.975 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.523 | 21.523 | 21.523 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046649 | 0.046649 | 0.046649 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.74 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548118 ave 548118 max 548118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548118 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213818658187, Press = 1.09486948117541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 987000 -9088.0433 -9088.0433 -9247.4144 -9247.4144 308.31423 308.31423 95553.883 95553.883 -633.54797 -633.54797 988000 -9081.9421 -9081.9421 -9247.7571 -9247.7571 320.78025 320.78025 95557.8 95557.8 3312.6084 3312.6084 Loop time of 21.7759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.968 ns/day, 6.049 hours/ns, 45.922 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048 | 0.048 | 0.048 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.74 Other | | 0.02065 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7099 ave 7099 max 7099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548464 ave 548464 max 548464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548464 Ave neighs/atom = 137.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214284215275, Press = 1.09612269569318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 988000 -9081.9421 -9081.9421 -9247.7571 -9247.7571 320.78025 320.78025 95557.8 95557.8 3312.6084 3312.6084 989000 -9085.178 -9085.178 -9247.5771 -9247.5771 314.17197 314.17197 95542.61 95542.61 -846.32504 -846.32504 Loop time of 21.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.970 ns/day, 6.046 hours/ns, 45.944 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.535 | 21.535 | 21.535 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04738 | 0.04738 | 0.04738 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.75 Other | | 0.02086 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548330 ave 548330 max 548330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548330 Ave neighs/atom = 137.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217090732353, Press = 1.11562901754932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 989000 -9085.178 -9085.178 -9247.5771 -9247.5771 314.17197 314.17197 95542.61 95542.61 -846.32504 -846.32504 990000 -9086.7295 -9086.7295 -9250.2028 -9250.2028 316.25007 316.25007 95663.095 95663.095 -1555.3473 -1555.3473 Loop time of 21.8605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.072 hours/ns, 45.745 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046395 | 0.046395 | 0.046395 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.74 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548520 ave 548520 max 548520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548520 Ave neighs/atom = 137.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217018284934, Press = 1.1031452384112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 990000 -9086.7295 -9086.7295 -9250.2028 -9250.2028 316.25007 316.25007 95663.095 95663.095 -1555.3473 -1555.3473 991000 -9086.5404 -9086.5404 -9247.9941 -9247.9941 312.34309 312.34309 95611.185 95611.185 -1876.8899 -1876.8899 Loop time of 21.8012 on 1 procs for 1000 steps with 4000 atoms Performance: 3.963 ns/day, 6.056 hours/ns, 45.869 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.569 | 21.569 | 21.569 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047038 | 0.047038 | 0.047038 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.75 Other | | 0.02108 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548014 ave 548014 max 548014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548014 Ave neighs/atom = 137.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218958535962, Press = 1.10496825126823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 991000 -9086.5404 -9086.5404 -9247.9941 -9247.9941 312.34309 312.34309 95611.185 95611.185 -1876.8899 -1876.8899 992000 -9088.3441 -9088.3441 -9252.2081 -9252.2081 317.00601 317.00601 95566.081 95566.081 1306.052 1306.052 Loop time of 21.6143 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.004 hours/ns, 46.266 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.384 | 21.384 | 21.384 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.75 Other | | 0.02115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548180 ave 548180 max 548180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548180 Ave neighs/atom = 137.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218871131307, Press = 1.06834341663202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 992000 -9088.3441 -9088.3441 -9252.2081 -9252.2081 317.00601 317.00601 95566.081 95566.081 1306.052 1306.052 993000 -9084.792 -9084.792 -9248.4007 -9248.4007 316.51221 316.51221 95522.752 95522.752 1799.1624 1799.1624 Loop time of 21.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.961 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.527 | 21.527 | 21.527 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.74 Other | | 0.02113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548678 ave 548678 max 548678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548678 Ave neighs/atom = 137.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218596774381, Press = 1.13541777546771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 993000 -9084.792 -9084.792 -9248.4007 -9248.4007 316.51221 316.51221 95522.752 95522.752 1799.1624 1799.1624 994000 -9092.5282 -9092.5282 -9252.9437 -9252.9437 310.3347 310.3347 95543.479 95543.479 3176.8951 3176.8951 Loop time of 21.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.910 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.553 | 21.553 | 21.553 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046971 | 0.046971 | 0.046971 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.74 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7109 ave 7109 max 7109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548904 ave 548904 max 548904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548904 Ave neighs/atom = 137.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217150380925, Press = 1.09560115534053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 994000 -9092.5282 -9092.5282 -9252.9437 -9252.9437 310.3347 310.3347 95543.479 95543.479 3176.8951 3176.8951 995000 -9086.0105 -9086.0105 -9247.7577 -9247.7577 312.9109 312.9109 95619.836 95619.836 -2221.3056 -2221.3056 Loop time of 21.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.084 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548870 ave 548870 max 548870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548870 Ave neighs/atom = 137.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216096027041, Press = 1.09022320126264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 995000 -9086.0105 -9086.0105 -9247.7577 -9247.7577 312.9109 312.9109 95619.836 95619.836 -2221.3056 -2221.3056 996000 -9086.4789 -9086.4789 -9246.6797 -9246.6797 309.91919 309.91919 95681.036 95681.036 -1517.2435 -1517.2435 Loop time of 21.8991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.945 ns/day, 6.083 hours/ns, 45.664 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.668 | 21.668 | 21.668 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047275 | 0.047275 | 0.047275 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.75 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548142 ave 548142 max 548142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548142 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214847719279, Press = 1.09690127778896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 996000 -9086.4789 -9086.4789 -9246.6797 -9246.6797 309.91919 309.91919 95681.036 95681.036 -1517.2435 -1517.2435 997000 -9091.4567 -9091.4567 -9251.3184 -9251.3184 309.2634 309.2634 95647.86 95647.86 -1100.4834 -1100.4834 Loop time of 21.878 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.708 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 98.88 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 0.08 Comm | 0.046612 | 0.046612 | 0.046612 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548246 ave 548246 max 548246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548246 Ave neighs/atom = 137.061 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214759515696, Press = 1.11515695372842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 997000 -9091.4567 -9091.4567 -9251.3184 -9251.3184 309.2634 309.2634 95647.86 95647.86 -1100.4834 -1100.4834 998000 -9087.8397 -9087.8397 -9250.3846 -9250.3846 314.45419 314.45419 95577.519 95577.519 1739.3885 1739.3885 Loop time of 21.9391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.581 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.708 | 21.708 | 21.708 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.74 Other | | 0.0214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547966 ave 547966 max 547966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547966 Ave neighs/atom = 136.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215624024318, Press = 1.07726594850165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 998000 -9087.8397 -9087.8397 -9250.3846 -9250.3846 314.45419 314.45419 95577.519 95577.519 1739.3885 1739.3885 999000 -9082.887 -9082.887 -9247.4713 -9247.4713 318.39947 318.39947 95641.195 95641.195 -4415.8019 -4415.8019 Loop time of 21.8758 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.077 hours/ns, 45.713 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.646 | 21.646 | 21.646 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046906 | 0.046906 | 0.046906 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.74 Other | | 0.0206 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548448 ave 548448 max 548448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548448 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216764122534, Press = 1.05812673937179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 999000 -9082.887 -9082.887 -9247.4713 -9247.4713 318.39947 318.39947 95641.195 95641.195 -4415.8019 -4415.8019 1000000 -9090.4263 -9090.4263 -9249.6996 -9249.6996 308.12501 308.12501 95593.735 95593.735 -345.78467 -345.78467 Loop time of 21.4276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.669 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.198 | 21.198 | 21.198 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046691 | 0.046691 | 0.046691 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.76 Other | | 0.02026 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548124 ave 548124 max 548124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548124 Ave neighs/atom = 137.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216964435523, Press = 1.08348372389232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000000 -9090.4263 -9090.4263 -9249.6996 -9249.6996 308.12501 308.12501 95593.735 95593.735 -345.78467 -345.78467 1001000 -9085.8643 -9085.8643 -9247.9821 -9247.9821 313.62794 313.62794 95613.761 95613.761 -977.04316 -977.04316 Loop time of 21.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.537 | 21.537 | 21.537 | 0.0 | 98.84 Neigh | 0.018864 | 0.018864 | 0.018864 | 0.0 | 0.09 Comm | 0.050069 | 0.050069 | 0.050069 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548150 ave 548150 max 548150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548150 Ave neighs/atom = 137.037 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218301953218, Press = 1.07774563784598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1001000 -9085.8643 -9085.8643 -9247.9821 -9247.9821 313.62794 313.62794 95613.761 95613.761 -977.04316 -977.04316 1002000 -9090.0724 -9090.0724 -9252.0634 -9252.0634 313.38247 313.38247 95621.44 95621.44 -1593.8133 -1593.8133 Loop time of 21.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.108 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.459 | 21.459 | 21.459 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046437 | 0.046437 | 0.046437 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16151 | 0.16151 | 0.16151 | 0.0 | 0.74 Other | | 0.0208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548252 ave 548252 max 548252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548252 Ave neighs/atom = 137.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219127637675, Press = 1.0796831456707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1002000 -9090.0724 -9090.0724 -9252.0634 -9252.0634 313.38247 313.38247 95621.44 95621.44 -1593.8133 -1593.8133 1003000 -9082.8126 -9082.8126 -9250.5576 -9250.5576 324.51417 324.51417 95702.79 95702.79 -1416.5608 -1416.5608 Loop time of 21.7497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.978 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.52 | 21.52 | 21.52 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047417 | 0.047417 | 0.047417 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547998 ave 547998 max 547998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547998 Ave neighs/atom = 137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220154647448, Press = 1.08031326629442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1003000 -9082.8126 -9082.8126 -9250.5576 -9250.5576 324.51417 324.51417 95702.79 95702.79 -1416.5608 -1416.5608 1004000 -9091.6091 -9091.6091 -9253.7582 -9253.7582 313.6885 313.6885 95604.204 95604.204 -185.35542 -185.35542 Loop time of 21.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.248 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.391 | 21.391 | 21.391 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.76 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547724 ave 547724 max 547724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547724 Ave neighs/atom = 136.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220467568269, Press = 1.10080854258158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1004000 -9091.6091 -9091.6091 -9253.7582 -9253.7582 313.6885 313.6885 95604.204 95604.204 -185.35542 -185.35542 1005000 -9086.573 -9086.573 -9246.5941 -9246.5941 309.57157 309.57157 95629.224 95629.224 1193.4073 1193.4073 Loop time of 21.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.168 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.432 | 21.432 | 21.432 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046558 | 0.046558 | 0.046558 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.74 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548482 ave 548482 max 548482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548482 Ave neighs/atom = 137.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219474868907, Press = 1.06680774046448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1005000 -9086.573 -9086.573 -9246.5941 -9246.5941 309.57157 309.57157 95629.224 95629.224 1193.4073 1193.4073 1006000 -9092.0221 -9092.0221 -9247.7643 -9247.7643 301.29384 301.29384 95570 95570 -445.02119 -445.02119 Loop time of 21.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.774 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.615 | 21.615 | 21.615 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047262 | 0.047262 | 0.047262 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16387 | 0.16387 | 0.16387 | 0.0 | 0.75 Other | | 0.02067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548146 ave 548146 max 548146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548146 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218953757414, Press = 1.07945713555572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1006000 -9092.0221 -9092.0221 -9247.7643 -9247.7643 301.29384 301.29384 95570 95570 -445.02119 -445.02119 1007000 -9087.0868 -9087.0868 -9248.6919 -9248.6919 312.63596 312.63596 95582.032 95582.032 3478.7912 3478.7912 Loop time of 21.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.708 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.65 | 21.65 | 21.65 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047181 | 0.047181 | 0.047181 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.74 Other | | 0.02053 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548482 ave 548482 max 548482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548482 Ave neighs/atom = 137.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218350834519, Press = 1.11147703349375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1007000 -9087.0868 -9087.0868 -9248.6919 -9248.6919 312.63596 312.63596 95582.032 95582.032 3478.7912 3478.7912 1008000 -9088.0794 -9088.0794 -9249.7611 -9249.7611 312.78424 312.78424 95542.179 95542.179 -971.39807 -971.39807 Loop time of 21.701 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047143 | 0.047143 | 0.047143 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.75 Other | | 0.02176 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548446 ave 548446 max 548446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548446 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217944471823, Press = 1.07299691446398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1008000 -9088.0794 -9088.0794 -9249.7611 -9249.7611 312.78424 312.78424 95542.179 95542.179 -971.39807 -971.39807 1009000 -9095.3305 -9095.3305 -9252.8264 -9252.8264 304.68655 304.68655 95563.146 95563.146 0.067941921 0.067941921 Loop time of 21.781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.912 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04633 | 0.04633 | 0.04633 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.74 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548998 ave 548998 max 548998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548998 Ave neighs/atom = 137.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21769641381, Press = 1.0966694867084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1009000 -9095.3305 -9095.3305 -9252.8264 -9252.8264 304.68655 304.68655 95563.146 95563.146 0.067941921 0.067941921 1010000 -9086.576 -9086.576 -9248.2036 -9248.2036 312.67959 312.67959 95649.464 95649.464 -1434.2455 -1434.2455 Loop time of 21.6359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.219 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.387 | 21.387 | 21.387 | 0.0 | 98.85 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 0.08 Comm | 0.046926 | 0.046926 | 0.046926 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16356 | 0.16356 | 0.16356 | 0.0 | 0.76 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547440 ave 547440 max 547440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547440 Ave neighs/atom = 136.86 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.215865945781, Press = 1.08348597481778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1010000 -9086.576 -9086.576 -9248.2036 -9248.2036 312.67959 312.67959 95649.464 95649.464 -1434.2455 -1434.2455 1011000 -9094.3886 -9094.3886 -9254.9604 -9254.9604 310.63701 310.63701 95634.559 95634.559 -1326.1106 -1326.1106 Loop time of 21.9286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.091 hours/ns, 45.603 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046864 | 0.046864 | 0.046864 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16415 | 0.16415 | 0.16415 | 0.0 | 0.75 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548258 ave 548258 max 548258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548258 Ave neighs/atom = 137.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214096290063, Press = 1.07444377368352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1011000 -9094.3886 -9094.3886 -9254.9604 -9254.9604 310.63701 310.63701 95634.559 95634.559 -1326.1106 -1326.1106 1012000 -9089.7049 -9089.7049 -9251.1442 -9251.1442 312.31538 312.31538 95617.62 95617.62 -234.43726 -234.43726 Loop time of 21.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.917 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.549 | 21.549 | 21.549 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.21 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.75 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548170 ave 548170 max 548170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548170 Ave neighs/atom = 137.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21295676646, Press = 1.06710415158137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1012000 -9089.7049 -9089.7049 -9251.1442 -9251.1442 312.31538 312.31538 95617.62 95617.62 -234.43726 -234.43726 1013000 -9086.1594 -9086.1594 -9248.9082 -9248.9082 314.84849 314.84849 95627.576 95627.576 -12.940112 -12.940112 Loop time of 21.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.998 ns/day, 6.004 hours/ns, 46.268 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.381 | 21.381 | 21.381 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049667 | 0.049667 | 0.049667 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.75 Other | | 0.02061 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548098 ave 548098 max 548098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548098 Ave neighs/atom = 137.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212925066359, Press = 1.06631597970497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1013000 -9086.1594 -9086.1594 -9248.9082 -9248.9082 314.84849 314.84849 95627.576 95627.576 -12.940112 -12.940112 1014000 -9098.0963 -9098.0963 -9253.1696 -9253.1696 299.99976 299.99976 95677.394 95677.394 -3454.2197 -3454.2197 Loop time of 21.3948 on 1 procs for 1000 steps with 4000 atoms Performance: 4.038 ns/day, 5.943 hours/ns, 46.740 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.165 | 21.165 | 21.165 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047593 | 0.047593 | 0.047593 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.76 Other | | 0.02043 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547868 ave 547868 max 547868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547868 Ave neighs/atom = 136.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211976575448, Press = 1.09613429649219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1014000 -9098.0963 -9098.0963 -9253.1696 -9253.1696 299.99976 299.99976 95677.394 95677.394 -3454.2197 -3454.2197 1015000 -9086.7705 -9086.7705 -9247.628 -9247.628 311.18969 311.18969 95606.845 95606.845 -191.06158 -191.06158 Loop time of 21.8714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.950 ns/day, 6.075 hours/ns, 45.722 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.642 | 21.642 | 21.642 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046365 | 0.046365 | 0.046365 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.74 Other | | 0.02057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547898 ave 547898 max 547898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547898 Ave neighs/atom = 136.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.210685005485, Press = 1.06485494556467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1015000 -9086.7705 -9086.7705 -9247.628 -9247.628 311.18969 311.18969 95606.845 95606.845 -191.06158 -191.06158 1016000 -9087.4989 -9087.4989 -9247.8901 -9247.8901 310.28773 310.28773 95557.314 95557.314 112.97342 112.97342 Loop time of 21.7888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.74 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548226 ave 548226 max 548226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548226 Ave neighs/atom = 137.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.20992590291, Press = 1.0880045968015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1016000 -9087.4989 -9087.4989 -9247.8901 -9247.8901 310.28773 310.28773 95557.314 95557.314 112.97342 112.97342 1017000 -9084.8176 -9084.8176 -9246.2611 -9246.2611 312.32338 312.32338 95616.249 95616.249 798.2551 798.2551 Loop time of 21.767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.941 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.537 | 21.537 | 21.537 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.75 Other | | 0.02046 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7089 ave 7089 max 7089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548520 ave 548520 max 548520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548520 Ave neighs/atom = 137.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209103802212, Press = 1.07909949084692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1017000 -9084.8176 -9084.8176 -9246.2611 -9246.2611 312.32338 312.32338 95616.249 95616.249 798.2551 798.2551 1018000 -9090.5254 -9090.5254 -9251.1368 -9251.1368 310.71354 310.71354 95619.729 95619.729 189.5653 189.5653 Loop time of 21.7446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.040 hours/ns, 45.988 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.515 | 21.515 | 21.515 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046532 | 0.046532 | 0.046532 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.75 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547980 ave 547980 max 547980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547980 Ave neighs/atom = 136.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209461381133, Press = 1.08180319457647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1018000 -9090.5254 -9090.5254 -9251.1368 -9251.1368 310.71354 310.71354 95619.729 95619.729 189.5653 189.5653 1019000 -9084.6062 -9084.6062 -9248.3165 -9248.3165 316.70865 316.70865 95526.83 95526.83 1808.7104 1808.7104 Loop time of 21.7803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.913 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.532 | 21.532 | 21.532 | 0.0 | 98.86 Neigh | 0.018645 | 0.018645 | 0.018645 | 0.0 | 0.09 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.75 Other | | 0.02038 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548122 ave 548122 max 548122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548122 Ave neighs/atom = 137.03 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210583239538, Press = 1.08884921356166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1019000 -9084.6062 -9084.6062 -9248.3165 -9248.3165 316.70865 316.70865 95526.83 95526.83 1808.7104 1808.7104 1020000 -9091.3095 -9091.3095 -9248.9034 -9248.9034 304.87617 304.87617 95630.853 95630.853 -1645.6525 -1645.6525 Loop time of 21.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.993 hours/ns, 46.347 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.346 | 21.346 | 21.346 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047141 | 0.047141 | 0.047141 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.75 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548778 ave 548778 max 548778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548778 Ave neighs/atom = 137.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212311411957, Press = 1.03546039330995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1020000 -9091.3095 -9091.3095 -9248.9034 -9248.9034 304.87617 304.87617 95630.853 95630.853 -1645.6525 -1645.6525 1021000 -9087.3509 -9087.3509 -9251.0721 -9251.0721 316.7298 316.7298 95646.665 95646.665 -2207.9728 -2207.9728 Loop time of 21.7388 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 46.001 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046803 | 0.046803 | 0.046803 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.75 Other | | 0.02048 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547942 ave 547942 max 547942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547942 Ave neighs/atom = 136.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213072872229, Press = 1.0815927859468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1021000 -9087.3509 -9087.3509 -9251.0721 -9251.0721 316.7298 316.7298 95646.665 95646.665 -2207.9728 -2207.9728 1022000 -9089.779 -9089.779 -9250.6712 -9250.6712 311.25692 311.25692 95637.914 95637.914 1404.2785 1404.2785 Loop time of 21.7909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.891 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.557 | 21.557 | 21.557 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047565 | 0.047565 | 0.047565 | 0.0 | 0.22 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.76 Other | | 0.02108 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548020 ave 548020 max 548020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548020 Ave neighs/atom = 137.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213084721777, Press = 1.09667462864171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1022000 -9089.779 -9089.779 -9250.6712 -9250.6712 311.25692 311.25692 95637.914 95637.914 1404.2785 1404.2785 1023000 -9089.244 -9089.244 -9251.9932 -9251.9932 314.84924 314.84924 95642.889 95642.889 -1807.6399 -1807.6399 Loop time of 21.5177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.015 ns/day, 5.977 hours/ns, 46.473 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.288 | 21.288 | 21.288 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046049 | 0.046049 | 0.046049 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16282 | 0.16282 | 0.16282 | 0.0 | 0.76 Other | | 0.02065 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547700 ave 547700 max 547700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547700 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214801330227, Press = 1.07731470247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1023000 -9089.244 -9089.244 -9251.9932 -9251.9932 314.84924 314.84924 95642.889 95642.889 -1807.6399 -1807.6399 1024000 -9087.0539 -9087.0539 -9249.7115 -9249.7115 314.67223 314.67223 95702.968 95702.968 -4119.6357 -4119.6357 Loop time of 21.6485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.193 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046388 | 0.046388 | 0.046388 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.75 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547992 ave 547992 max 547992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547992 Ave neighs/atom = 136.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214478356417, Press = 1.06520581766165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1024000 -9087.0539 -9087.0539 -9249.7115 -9249.7115 314.67223 314.67223 95702.968 95702.968 -4119.6357 -4119.6357 1025000 -9094.17 -9094.17 -9252.3902 -9252.3902 306.08776 306.08776 95685.616 95685.616 -520.79102 -520.79102 Loop time of 21.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.686 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.657 | 21.657 | 21.657 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046988 | 0.046988 | 0.046988 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 0.75 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547476 ave 547476 max 547476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547476 Ave neighs/atom = 136.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214239667261, Press = 1.08142241032164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1025000 -9094.17 -9094.17 -9252.3902 -9252.3902 306.08776 306.08776 95685.616 95685.616 -520.79102 -520.79102 1026000 -9088.6765 -9088.6765 -9251.128 -9251.128 314.27344 314.27344 95706.225 95706.225 -640.19432 -640.19432 Loop time of 21.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.002 hours/ns, 46.280 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.379 | 21.379 | 21.379 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046522 | 0.046522 | 0.046522 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.75 Other | | 0.02064 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547792 ave 547792 max 547792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547792 Ave neighs/atom = 136.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212815970639, Press = 1.07460815942279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1026000 -9088.6765 -9088.6765 -9251.128 -9251.128 314.27344 314.27344 95706.225 95706.225 -640.19432 -640.19432 1027000 -9090.5014 -9090.5014 -9250.1586 -9250.1586 308.86768 308.86768 95734.313 95734.313 -2990.8106 -2990.8106 Loop time of 21.843 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.781 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047728 | 0.047728 | 0.047728 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.75 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547810 ave 547810 max 547810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547810 Ave neighs/atom = 136.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212723760312, Press = 1.0696596473586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1027000 -9090.5014 -9090.5014 -9250.1586 -9250.1586 308.86768 308.86768 95734.313 95734.313 -2990.8106 -2990.8106 1028000 -9090.016 -9090.016 -9250.6853 -9250.6853 310.82572 310.82572 95641.417 95641.417 -871.25633 -871.25633 Loop time of 21.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.182 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 98.86 Neigh | 0.018219 | 0.018219 | 0.018219 | 0.0 | 0.08 Comm | 0.046757 | 0.046757 | 0.046757 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.75 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547866 ave 547866 max 547866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547866 Ave neighs/atom = 136.966 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214159915925, Press = 1.07555820989312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1028000 -9090.016 -9090.016 -9250.6853 -9250.6853 310.82572 310.82572 95641.417 95641.417 -871.25633 -871.25633 1029000 -9086.7291 -9086.7291 -9250.0855 -9250.0855 316.02417 316.02417 95579.877 95579.877 2077.5864 2077.5864 Loop time of 21.8908 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.656 | 21.656 | 21.656 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048125 | 0.048125 | 0.048125 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.76 Other | | 0.02076 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547624 ave 547624 max 547624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547624 Ave neighs/atom = 136.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213965258665, Press = 1.07328100977776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1029000 -9086.7291 -9086.7291 -9250.0855 -9250.0855 316.02417 316.02417 95579.877 95579.877 2077.5864 2077.5864 1030000 -9093.9228 -9093.9228 -9253.4193 -9253.4193 308.55675 308.55675 95589.646 95589.646 810.14782 810.14782 Loop time of 21.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.355 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.342 | 21.342 | 21.342 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046898 | 0.046898 | 0.046898 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.75 Other | | 0.02087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548268 ave 548268 max 548268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548268 Ave neighs/atom = 137.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212103163256, Press = 1.06088406709336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1030000 -9093.9228 -9093.9228 -9253.4193 -9253.4193 308.55675 308.55675 95589.646 95589.646 810.14782 810.14782 1031000 -9086.7024 -9086.7024 -9250.1847 -9250.1847 316.26764 316.26764 95648.839 95648.839 355.10036 355.10036 Loop time of 21.5848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.329 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.356 | 21.356 | 21.356 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046598 | 0.046598 | 0.046598 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.75 Other | | 0.02023 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548428 ave 548428 max 548428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548428 Ave neighs/atom = 137.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211584155115, Press = 1.07908177248678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1031000 -9086.7024 -9086.7024 -9250.1847 -9250.1847 316.26764 316.26764 95648.839 95648.839 355.10036 355.10036 1032000 -9090.9251 -9090.9251 -9252.0355 -9252.0355 311.67899 311.67899 95594.43 95594.43 3250.6437 3250.6437 Loop time of 21.5558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.391 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.326 | 21.326 | 21.326 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046717 | 0.046717 | 0.046717 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.75 Other | | 0.02108 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547954 ave 547954 max 547954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547954 Ave neighs/atom = 136.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213019880486, Press = 1.07207220201425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1032000 -9090.9251 -9090.9251 -9252.0355 -9252.0355 311.67899 311.67899 95594.43 95594.43 3250.6437 3250.6437 1033000 -9087.4864 -9087.4864 -9250.869 -9250.869 316.0747 316.0747 95754.195 95754.195 -3276.7172 -3276.7172 Loop time of 21.6725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.020 hours/ns, 46.141 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.439 | 21.439 | 21.439 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047292 | 0.047292 | 0.047292 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.77 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548118 ave 548118 max 548118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548118 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212590614057, Press = 1.07233298796444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1033000 -9087.4864 -9087.4864 -9250.869 -9250.869 316.0747 316.0747 95754.195 95754.195 -3276.7172 -3276.7172 1034000 -9087.1771 -9087.1771 -9248.7109 -9248.7109 312.49799 312.49799 95637.794 95637.794 -612.08396 -612.08396 Loop time of 21.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.219 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.407 | 21.407 | 21.407 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046519 | 0.046519 | 0.046519 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.75 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547226 ave 547226 max 547226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547226 Ave neighs/atom = 136.806 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212283740926, Press = 1.0714891373361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1034000 -9087.1771 -9087.1771 -9248.7109 -9248.7109 312.49799 312.49799 95637.794 95637.794 -612.08396 -612.08396 1035000 -9088.917 -9088.917 -9251.9326 -9251.9326 315.3647 315.3647 95564.719 95564.719 699.77219 699.77219 Loop time of 21.5916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.002 ns/day, 5.998 hours/ns, 46.314 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.346 | 21.346 | 21.346 | 0.0 | 98.86 Neigh | 0.016766 | 0.016766 | 0.016766 | 0.0 | 0.08 Comm | 0.047164 | 0.047164 | 0.047164 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.75 Other | | 0.02063 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548156 ave 548156 max 548156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548156 Ave neighs/atom = 137.039 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212789206193, Press = 1.03436525721095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1035000 -9088.917 -9088.917 -9251.9326 -9251.9326 315.3647 315.3647 95564.719 95564.719 699.77219 699.77219 1036000 -9092.1526 -9092.1526 -9256.4822 -9256.4822 317.90686 317.90686 95618.959 95618.959 2824.9858 2824.9858 Loop time of 21.755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.971 ns/day, 6.043 hours/ns, 45.966 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047198 | 0.047198 | 0.047198 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.75 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7090 ave 7090 max 7090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548376 ave 548376 max 548376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548376 Ave neighs/atom = 137.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212626090384, Press = 1.06499202535698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1036000 -9092.1526 -9092.1526 -9256.4822 -9256.4822 317.90686 317.90686 95618.959 95618.959 2824.9858 2824.9858 1037000 -9089.4703 -9089.4703 -9252.3878 -9252.3878 315.17484 315.17484 95652.025 95652.025 -246.66712 -246.66712 Loop time of 21.569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.006 ns/day, 5.991 hours/ns, 46.363 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.341 | 21.341 | 21.341 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047233 | 0.047233 | 0.047233 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.74 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547994 ave 547994 max 547994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547994 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214242073192, Press = 1.06939086297184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1037000 -9089.4703 -9089.4703 -9252.3878 -9252.3878 315.17484 315.17484 95652.025 95652.025 -246.66712 -246.66712 1038000 -9091.2828 -9091.2828 -9252.2573 -9252.2573 311.41619 311.41619 95672.019 95672.019 -1167.811 -1167.811 Loop time of 21.632 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.228 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.402 | 21.402 | 21.402 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046248 | 0.046248 | 0.046248 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16297 | 0.16297 | 0.16297 | 0.0 | 0.75 Other | | 0.0206 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547902 ave 547902 max 547902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547902 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21353191645, Press = 1.02424147904848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1038000 -9091.2828 -9091.2828 -9252.2573 -9252.2573 311.41619 311.41619 95672.019 95672.019 -1167.811 -1167.811 1039000 -9084.0437 -9084.0437 -9250.7934 -9250.7934 322.58862 322.58862 95535.325 95535.325 246.8894 246.8894 Loop time of 21.5429 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.419 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.315 | 21.315 | 21.315 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046273 | 0.046273 | 0.046273 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.75 Other | | 0.02055 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547560 ave 547560 max 547560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547560 Ave neighs/atom = 136.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2149951029, Press = 1.07983640077151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1039000 -9084.0437 -9084.0437 -9250.7934 -9250.7934 322.58862 322.58862 95535.325 95535.325 246.8894 246.8894 1040000 -9092.3166 -9092.3166 -9252.2667 -9252.2667 309.43431 309.43431 95626.251 95626.251 -613.66394 -613.66394 Loop time of 21.9305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.940 ns/day, 6.092 hours/ns, 45.599 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.698 | 21.698 | 21.698 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047176 | 0.047176 | 0.047176 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.75 Other | | 0.02042 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548838 ave 548838 max 548838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548838 Ave neighs/atom = 137.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215060375161, Press = 1.0493259984442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1040000 -9092.3166 -9092.3166 -9252.2667 -9252.2667 309.43431 309.43431 95626.251 95626.251 -613.66394 -613.66394 1041000 -9087.8935 -9087.8935 -9253.6251 -9253.6251 320.61892 320.61892 95562.34 95562.34 3044.125 3044.125 Loop time of 21.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.256 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046817 | 0.046817 | 0.046817 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.75 Other | | 0.0206 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548058 ave 548058 max 548058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548058 Ave neighs/atom = 137.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216133970216, Press = 1.03055737574958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1041000 -9087.8935 -9087.8935 -9253.6251 -9253.6251 320.61892 320.61892 95562.34 95562.34 3044.125 3044.125 1042000 -9085.0518 -9085.0518 -9249.2777 -9249.2777 317.70613 317.70613 95614.764 95614.764 -695.26189 -695.26189 Loop time of 21.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.109 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.457 | 21.457 | 21.457 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046441 | 0.046441 | 0.046441 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.75 Other | | 0.02105 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548452 ave 548452 max 548452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548452 Ave neighs/atom = 137.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217820055658, Press = 1.04097220513763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1042000 -9085.0518 -9085.0518 -9249.2777 -9249.2777 317.70613 317.70613 95614.764 95614.764 -695.26189 -695.26189 1043000 -9092.4451 -9092.4451 -9252.0846 -9252.0846 308.83349 308.83349 95573.761 95573.761 2451.8389 2451.8389 Loop time of 21.858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.953 ns/day, 6.072 hours/ns, 45.750 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.629 | 21.629 | 21.629 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.74 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548412 ave 548412 max 548412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548412 Ave neighs/atom = 137.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218021111656, Press = 1.04058588942205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1043000 -9092.4451 -9092.4451 -9252.0846 -9252.0846 308.83349 308.83349 95573.761 95573.761 2451.8389 2451.8389 1044000 -9089.1165 -9089.1165 -9250.1054 -9250.1054 311.44398 311.44398 95682.268 95682.268 1852.8028 1852.8028 Loop time of 21.6177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.997 ns/day, 6.005 hours/ns, 46.258 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.388 | 21.388 | 21.388 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047564 | 0.047564 | 0.047564 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.75 Other | | 0.02101 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548448 ave 548448 max 548448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548448 Ave neighs/atom = 137.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218007834926, Press = 1.03329226997586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1044000 -9089.1165 -9089.1165 -9250.1054 -9250.1054 311.44398 311.44398 95682.268 95682.268 1852.8028 1852.8028 1045000 -9085.8138 -9085.8138 -9248.2268 -9248.2268 314.19896 314.19896 95690.404 95690.404 -3359.0546 -3359.0546 Loop time of 21.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 3.949 ns/day, 6.078 hours/ns, 45.700 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.651 | 21.651 | 21.651 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046637 | 0.046637 | 0.046637 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.74 Other | | 0.02051 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547530 ave 547530 max 547530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547530 Ave neighs/atom = 136.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21898601496, Press = 1.03952122907228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1045000 -9085.8138 -9085.8138 -9248.2268 -9248.2268 314.19896 314.19896 95690.404 95690.404 -3359.0546 -3359.0546 1046000 -9092.1837 -9092.1837 -9255.0037 -9255.0037 314.98635 314.98635 95587.955 95587.955 -24.920417 -24.920417 Loop time of 21.763 on 1 procs for 1000 steps with 4000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.950 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 98.85 Neigh | 0.020076 | 0.020076 | 0.020076 | 0.0 | 0.09 Comm | 0.04693 | 0.04693 | 0.04693 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.75 Other | | 0.02036 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548508 ave 548508 max 548508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548508 Ave neighs/atom = 137.127 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220629324453, Press = 1.01081108153728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1046000 -9092.1837 -9092.1837 -9255.0037 -9255.0037 314.98635 314.98635 95587.955 95587.955 -24.920417 -24.920417 1047000 -9087.5508 -9087.5508 -9249.6767 -9249.6767 313.64351 313.64351 95642.743 95642.743 -1476.3042 -1476.3042 Loop time of 21.5772 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.345 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.347 | 21.347 | 21.347 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046632 | 0.046632 | 0.046632 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548342 ave 548342 max 548342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548342 Ave neighs/atom = 137.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220836432994, Press = 1.04189014534156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1047000 -9087.5508 -9087.5508 -9249.6767 -9249.6767 313.64351 313.64351 95642.743 95642.743 -1476.3042 -1476.3042 1048000 -9094.081 -9094.081 -9256.7307 -9256.7307 314.65693 314.65693 95591.844 95591.844 2567.9492 2567.9492 Loop time of 21.7824 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.051 hours/ns, 45.909 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047383 | 0.047383 | 0.047383 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.75 Other | | 0.02056 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547736 ave 547736 max 547736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547736 Ave neighs/atom = 136.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221855948065, Press = 1.03990842181999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1048000 -9094.081 -9094.081 -9256.7307 -9256.7307 314.65693 314.65693 95591.844 95591.844 2567.9492 2567.9492 1049000 -9086.4916 -9086.4916 -9249.687 -9249.687 315.71268 315.71268 95640.45 95640.45 -4115.3075 -4115.3075 Loop time of 21.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.051 hours/ns, 45.910 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.544 | 21.544 | 21.544 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050172 | 0.050172 | 0.050172 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.77 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548080 ave 548080 max 548080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548080 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223019061367, Press = 1.03444431070246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1049000 -9086.4916 -9086.4916 -9249.687 -9249.687 315.71268 315.71268 95640.45 95640.45 -4115.3075 -4115.3075 1050000 -9092.1988 -9092.1988 -9253.6668 -9253.6668 312.37065 312.37065 95614.448 95614.448 1390.0985 1390.0985 Loop time of 21.5611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.007 ns/day, 5.989 hours/ns, 46.380 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.325 | 21.325 | 21.325 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046227 | 0.046227 | 0.046227 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.78 Other | | 0.02199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548012 ave 548012 max 548012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548012 Ave neighs/atom = 137.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225220959964, Press = 1.03628439833875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1050000 -9092.1988 -9092.1988 -9253.6668 -9253.6668 312.37065 312.37065 95614.448 95614.448 1390.0985 1390.0985 1051000 -9088.7655 -9088.7655 -9249.491 -9249.491 310.93436 310.93436 95651.491 95651.491 -792.66775 -792.66775 Loop time of 21.4321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.031 ns/day, 5.953 hours/ns, 46.659 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.205 | 21.205 | 21.205 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046293 | 0.046293 | 0.046293 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.75 Other | | 0.02042 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548028 ave 548028 max 548028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548028 Ave neighs/atom = 137.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225766309385, Press = 1.03256091719412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1051000 -9088.7655 -9088.7655 -9249.491 -9249.491 310.93436 310.93436 95651.491 95651.491 -792.66775 -792.66775 1052000 -9096.1739 -9096.1739 -9254.8493 -9254.8493 306.96822 306.96822 95565.02 95565.02 2660.324 2660.324 Loop time of 21.6644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.159 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047369 | 0.047369 | 0.047369 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16366 | 0.16366 | 0.16366 | 0.0 | 0.76 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547864 ave 547864 max 547864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547864 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225417972495, Press = 1.04638917285675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1052000 -9096.1739 -9096.1739 -9254.8493 -9254.8493 306.96822 306.96822 95565.02 95565.02 2660.324 2660.324 1053000 -9088.8175 -9088.8175 -9250.7258 -9250.7258 313.22268 313.22268 95663.502 95663.502 -68.35726 -68.35726 Loop time of 21.6355 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.010 hours/ns, 46.220 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.405 | 21.405 | 21.405 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047106 | 0.047106 | 0.047106 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.75 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548374 ave 548374 max 548374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548374 Ave neighs/atom = 137.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224301231089, Press = 1.01774065545326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1053000 -9088.8175 -9088.8175 -9250.7258 -9250.7258 313.22268 313.22268 95663.502 95663.502 -68.35726 -68.35726 1054000 -9090.8207 -9090.8207 -9255.6771 -9255.6771 318.926 318.926 95616.925 95616.925 479.9043 479.9043 Loop time of 21.6009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.000 ns/day, 6.000 hours/ns, 46.294 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.37 | 21.37 | 21.37 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048058 | 0.048058 | 0.048058 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.75 Other | | 0.02044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548052 ave 548052 max 548052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548052 Ave neighs/atom = 137.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225863478598, Press = 1.02378970144033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1054000 -9090.8207 -9090.8207 -9255.6771 -9255.6771 318.926 318.926 95616.925 95616.925 479.9043 479.9043 1055000 -9090.6536 -9090.6536 -9251.5198 -9251.5198 311.20661 311.20661 95629.344 95629.344 -862.07392 -862.07392 Loop time of 21.7294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.021 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.499 | 21.499 | 21.499 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04666 | 0.04666 | 0.04666 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548192 ave 548192 max 548192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548192 Ave neighs/atom = 137.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225740403726, Press = 1.03565367924017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1055000 -9090.6536 -9090.6536 -9251.5198 -9251.5198 311.20661 311.20661 95629.344 95629.344 -862.07392 -862.07392 1056000 -9095.8613 -9095.8613 -9255.4856 -9255.4856 308.80403 308.80403 95646.209 95646.209 2659.6965 2659.6965 Loop time of 21.7907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.053 hours/ns, 45.891 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.559 | 21.559 | 21.559 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047564 | 0.047564 | 0.047564 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.75 Other | | 0.02114 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547954 ave 547954 max 547954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547954 Ave neighs/atom = 136.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224374681812, Press = 1.00334522481542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1056000 -9095.8613 -9095.8613 -9255.4856 -9255.4856 308.80403 308.80403 95646.209 95646.209 2659.6965 2659.6965 1057000 -9093.3679 -9093.3679 -9251.325 -9251.325 305.57854 305.57854 95623.681 95623.681 -1091.7946 -1091.7946 Loop time of 21.7793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.915 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.549 | 21.549 | 21.549 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0466 | 0.0466 | 0.0466 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.75 Other | | 0.02059 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547888 ave 547888 max 547888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547888 Ave neighs/atom = 136.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223865408248, Press = 1.01877719747074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1057000 -9093.3679 -9093.3679 -9251.325 -9251.325 305.57854 305.57854 95623.681 95623.681 -1091.7946 -1091.7946 1058000 -9088.5998 -9088.5998 -9250.5612 -9250.5612 313.32526 313.32526 95633.132 95633.132 -489.68608 -489.68608 Loop time of 21.6649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.158 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047189 | 0.047189 | 0.047189 | 0.0 | 0.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.75 Other | | 0.02039 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548038 ave 548038 max 548038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548038 Ave neighs/atom = 137.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222970657226, Press = 1.0210604575801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1058000 -9088.5998 -9088.5998 -9250.5612 -9250.5612 313.32526 313.32526 95633.132 95633.132 -489.68608 -489.68608 1059000 -9092.1997 -9092.1997 -9255.0173 -9255.0173 314.98176 314.98176 95626.918 95626.918 -1061.4034 -1061.4034 Loop time of 21.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.728 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047433 | 0.047433 | 0.047433 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.75 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548034 ave 548034 max 548034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548034 Ave neighs/atom = 137.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221808727747, Press = 1.01574896049097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1059000 -9092.1997 -9092.1997 -9255.0173 -9255.0173 314.98176 314.98176 95626.918 95626.918 -1061.4034 -1061.4034 1060000 -9088.7538 -9088.7538 -9251.215 -9251.215 314.29211 314.29211 95562.216 95562.216 1026.5044 1026.5044 Loop time of 21.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.667 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.199 | 21.199 | 21.199 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047591 | 0.047591 | 0.047591 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.75 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548352 ave 548352 max 548352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548352 Ave neighs/atom = 137.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222966179066, Press = 1.01465202308139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1060000 -9088.7538 -9088.7538 -9251.215 -9251.215 314.29211 314.29211 95562.216 95562.216 1026.5044 1026.5044 1061000 -9089.8984 -9089.8984 -9254.4548 -9254.4548 318.34548 318.34548 95649.865 95649.865 -371.1546 -371.1546 Loop time of 21.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.013 ns/day, 5.981 hours/ns, 46.443 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.303 | 21.303 | 21.303 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.75 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548320 ave 548320 max 548320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548320 Ave neighs/atom = 137.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222569170807, Press = 1.00390090562024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1061000 -9089.8984 -9089.8984 -9254.4548 -9254.4548 318.34548 318.34548 95649.865 95649.865 -371.1546 -371.1546 1062000 -9091.4817 -9091.4817 -9254.8524 -9254.8524 316.05178 316.05178 95743.879 95743.879 -1126.3336 -1126.3336 Loop time of 21.8419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.784 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.611 | 21.611 | 21.611 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047401 | 0.047401 | 0.047401 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.75 Other | | 0.02055 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547904 ave 547904 max 547904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547904 Ave neighs/atom = 136.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223986982377, Press = 1.00823819686486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1062000 -9091.4817 -9091.4817 -9254.8524 -9254.8524 316.05178 316.05178 95743.879 95743.879 -1126.3336 -1126.3336 1063000 -9085.3021 -9085.3021 -9251.3281 -9251.3281 321.18853 321.18853 95606.839 95606.839 2.274306 2.274306 Loop time of 21.7412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.996 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046378 | 0.046378 | 0.046378 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 0.74 Other | | 0.02035 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547622 ave 547622 max 547622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547622 Ave neighs/atom = 136.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224982379864, Press = 1.02905438447743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1063000 -9085.3021 -9085.3021 -9251.3281 -9251.3281 321.18853 321.18853 95606.839 95606.839 2.274306 2.274306 1064000 -9092.8166 -9092.8166 -9253.696 -9253.696 311.23221 311.23221 95619.003 95619.003 176.98985 176.98985 Loop time of 21.5942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.998 hours/ns, 46.309 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.365 | 21.365 | 21.365 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047036 | 0.047036 | 0.047036 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.75 Other | | 0.02058 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547978 ave 547978 max 547978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547978 Ave neighs/atom = 136.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22564937006, Press = 1.00041124707488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1064000 -9092.8166 -9092.8166 -9253.696 -9253.696 311.23221 311.23221 95619.003 95619.003 176.98985 176.98985 1065000 -9088.8749 -9088.8749 -9253.3013 -9253.3013 318.09408 318.09408 95581.098 95581.098 760.25935 760.25935 Loop time of 21.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.649 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.676 | 21.676 | 21.676 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.74 Other | | 0.02052 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548268 ave 548268 max 548268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548268 Ave neighs/atom = 137.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224045073199, Press = 1.04205758884941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1065000 -9088.8749 -9088.8749 -9253.3013 -9253.3013 318.09408 318.09408 95581.098 95581.098 760.25935 760.25935 1066000 -9088.4676 -9088.4676 -9250.9197 -9250.9197 314.27458 314.27458 95588.367 95588.367 474.51589 474.51589 Loop time of 21.7705 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.934 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047815 | 0.047815 | 0.047815 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.75 Other | | 0.02066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548464 ave 548464 max 548464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548464 Ave neighs/atom = 137.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223740671745, Press = 1.04063746545946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1066000 -9088.4676 -9088.4676 -9250.9197 -9250.9197 314.27458 314.27458 95588.367 95588.367 474.51589 474.51589 1067000 -9085.4094 -9085.4094 -9248.9825 -9248.9825 316.44324 316.44324 95666.159 95666.159 478.05206 478.05206 Loop time of 21.8409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.786 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.61 | 21.61 | 21.61 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046621 | 0.046621 | 0.046621 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.75 Other | | 0.02088 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548318 ave 548318 max 548318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548318 Ave neighs/atom = 137.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224034301834, Press = 1.02566165857383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1067000 -9085.4094 -9085.4094 -9248.9825 -9248.9825 316.44324 316.44324 95666.159 95666.159 478.05206 478.05206 1068000 -9092.3035 -9092.3035 -9256.1667 -9256.1667 317.00456 317.00456 95706.997 95706.997 -1679.5104 -1679.5104 Loop time of 21.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.400 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.32 | 21.32 | 21.32 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.76 Other | | 0.02165 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547880 ave 547880 max 547880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547880 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226025814161, Press = 0.98806203792003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1068000 -9092.3035 -9092.3035 -9256.1667 -9256.1667 317.00456 317.00456 95706.997 95706.997 -1679.5104 -1679.5104 1069000 -9095.9873 -9095.9873 -9257.008 -9257.008 311.50548 311.50548 95684.314 95684.314 -2698.6181 -2698.6181 Loop time of 21.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.415 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.313 | 21.313 | 21.313 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047188 | 0.047188 | 0.047188 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.75 Other | | 0.02141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225646405533, Press = 1.03049685987495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1069000 -9095.9873 -9095.9873 -9257.008 -9257.008 311.50548 311.50548 95684.314 95684.314 -2698.6181 -2698.6181 1070000 -9092.363 -9092.363 -9254.7079 -9254.7079 314.06716 314.06716 95699.331 95699.331 -3245.1458 -3245.1458 Loop time of 21.6588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.016 hours/ns, 46.171 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.428 | 21.428 | 21.428 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047586 | 0.047586 | 0.047586 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.75 Other | | 0.02041 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547490 ave 547490 max 547490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547490 Ave neighs/atom = 136.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224724340861, Press = 0.998652554296686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1070000 -9092.363 -9092.363 -9254.7079 -9254.7079 314.06716 314.06716 95699.331 95699.331 -3245.1458 -3245.1458 1071000 -9091.5031 -9091.5031 -9253.7541 -9253.7541 313.8855 313.8855 95639.455 95639.455 -21.108673 -21.108673 Loop time of 21.0858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.425 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.86 | 20.86 | 20.86 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046215 | 0.046215 | 0.046215 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15985 | 0.15985 | 0.15985 | 0.0 | 0.76 Other | | 0.02006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547644 ave 547644 max 547644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547644 Ave neighs/atom = 136.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224098555678, Press = 1.0036136550941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1071000 -9091.5031 -9091.5031 -9253.7541 -9253.7541 313.8855 313.8855 95639.455 95639.455 -21.108673 -21.108673 1072000 -9090.2349 -9090.2349 -9254.9612 -9254.9612 318.67403 318.67403 95604.972 95604.972 -3418.2957 -3418.2957 Loop time of 20.8115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.152 ns/day, 5.781 hours/ns, 48.050 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.57 | 20.57 | 20.57 | 0.0 | 98.84 Neigh | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.09 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.76 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548058 ave 548058 max 548058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548058 Ave neighs/atom = 137.014 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22450821838, Press = 1.00313314278795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1072000 -9090.2349 -9090.2349 -9254.9612 -9254.9612 318.67403 318.67403 95604.972 95604.972 -3418.2957 -3418.2957 1073000 -9089.2613 -9089.2613 -9251.0089 -9251.0089 312.91173 312.91173 95586.053 95586.053 1806.1402 1806.1402 Loop time of 21.0532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.811 | 20.811 | 20.811 | 0.0 | 98.85 Neigh | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.09 Comm | 0.045953 | 0.045953 | 0.045953 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 0.75 Other | | 0.01988 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548278 ave 548278 max 548278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548278 Ave neighs/atom = 137.07 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224279206793, Press = 1.05433703438171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1073000 -9089.2613 -9089.2613 -9251.0089 -9251.0089 312.91173 312.91173 95586.053 95586.053 1806.1402 1806.1402 1074000 -9093.9025 -9093.9025 -9251.5914 -9251.5914 305.05973 305.05973 95598.69 95598.69 -273.62511 -273.62511 Loop time of 20.8689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045636 | 0.045636 | 0.045636 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15794 | 0.15794 | 0.15794 | 0.0 | 0.76 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548318 ave 548318 max 548318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548318 Ave neighs/atom = 137.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224213059774, Press = 1.01644670049123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1074000 -9093.9025 -9093.9025 -9251.5914 -9251.5914 305.05973 305.05973 95598.69 95598.69 -273.62511 -273.62511 1075000 -9086.274 -9086.274 -9250.1718 -9250.1718 317.0715 317.0715 95675.331 95675.331 -461.41897 -461.41897 Loop time of 20.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 4.185 ns/day, 5.735 hours/ns, 48.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045597 | 0.045597 | 0.045597 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 0.76 Other | | 0.01999 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548200 ave 548200 max 548200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548200 Ave neighs/atom = 137.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224619978132, Press = 1.0192353252067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1075000 -9086.274 -9086.274 -9250.1718 -9250.1718 317.0715 317.0715 95675.331 95675.331 -461.41897 -461.41897 1076000 -9088.434 -9088.434 -9249.9823 -9249.9823 312.52622 312.52622 95531.49 95531.49 5353.2731 5353.2731 Loop time of 20.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 47.997 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045834 | 0.045834 | 0.045834 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15803 | 0.15803 | 0.15803 | 0.0 | 0.76 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547770 ave 547770 max 547770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547770 Ave neighs/atom = 136.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225128769332, Press = 1.02408726322667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1076000 -9088.434 -9088.434 -9249.9823 -9249.9823 312.52622 312.52622 95531.49 95531.49 5353.2731 5353.2731 1077000 -9093.3197 -9093.3197 -9252.9439 -9252.9439 308.80385 308.80385 95533.897 95533.897 3797.3502 3797.3502 Loop time of 20.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.151 ns/day, 5.781 hours/ns, 48.048 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045476 | 0.045476 | 0.045476 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.76 Other | | 0.02008 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548770 ave 548770 max 548770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548770 Ave neighs/atom = 137.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225673641253, Press = 1.00420558826133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1077000 -9093.3197 -9093.3197 -9252.9439 -9252.9439 308.80385 308.80385 95533.897 95533.897 3797.3502 3797.3502 1078000 -9083.0405 -9083.0405 -9251.0241 -9251.0241 324.9757 324.9757 95587.617 95587.617 1437.8293 1437.8293 Loop time of 20.9331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046146 | 0.046146 | 0.046146 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.76 Other | | 0.02014 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548550 ave 548550 max 548550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548550 Ave neighs/atom = 137.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227265463754, Press = 1.01591790193644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1078000 -9083.0405 -9083.0405 -9251.0241 -9251.0241 324.9757 324.9757 95587.617 95587.617 1437.8293 1437.8293 1079000 -9092.1176 -9092.1176 -9253.3052 -9253.3052 311.82834 311.82834 95656.088 95656.088 1496.4589 1496.4589 Loop time of 20.4371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.931 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.215 | 20.215 | 20.215 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045266 | 0.045266 | 0.045266 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.77 Other | | 0.01977 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548548 ave 548548 max 548548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548548 Ave neighs/atom = 137.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228062869776, Press = 1.01760437473862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1079000 -9092.1176 -9092.1176 -9253.3052 -9253.3052 311.82834 311.82834 95656.088 95656.088 1496.4589 1496.4589 1080000 -9089.8887 -9089.8887 -9251.482 -9251.482 312.6131 312.6131 95684.856 95684.856 -913.44115 -913.44115 Loop time of 20.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.138 ns/day, 5.800 hours/ns, 47.889 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.657 | 20.657 | 20.657 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046157 | 0.046157 | 0.046157 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.76 Other | | 0.01997 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547858 ave 547858 max 547858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547858 Ave neighs/atom = 136.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22894958207, Press = 1.01764053146513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1080000 -9089.8887 -9089.8887 -9251.482 -9251.482 312.6131 312.6131 95684.856 95684.856 -913.44115 -913.44115 1081000 -9090.9858 -9090.9858 -9251.9083 -9251.9083 311.31543 311.31543 95601.66 95601.66 1433.824 1433.824 Loop time of 20.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.524 | 20.524 | 20.524 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045695 | 0.045695 | 0.045695 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.76 Other | | 0.0198 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547866 ave 547866 max 547866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547866 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228924389785, Press = 0.989812220995305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1081000 -9090.9858 -9090.9858 -9251.9083 -9251.9083 311.31543 311.31543 95601.66 95601.66 1433.824 1433.824 1082000 -9086.3605 -9086.3605 -9252.7783 -9252.7783 321.94646 321.94646 95707.957 95707.957 -1317.4752 -1317.4752 Loop time of 20.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.641 | 20.641 | 20.641 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045994 | 0.045994 | 0.045994 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.76 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548254 ave 548254 max 548254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548254 Ave neighs/atom = 137.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230274586059, Press = 0.971611537739879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1082000 -9086.3605 -9086.3605 -9252.7783 -9252.7783 321.94646 321.94646 95707.957 95707.957 -1317.4752 -1317.4752 1083000 -9095.1248 -9095.1248 -9255.2706 -9255.2706 309.81301 309.81301 95591.792 95591.792 2786.6683 2786.6683 Loop time of 20.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.137 ns/day, 5.801 hours/ns, 47.887 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.658 | 20.658 | 20.658 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045928 | 0.045928 | 0.045928 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.76 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547586 ave 547586 max 547586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547586 Ave neighs/atom = 136.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229944252772, Press = 0.995187890666983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1083000 -9095.1248 -9095.1248 -9255.2706 -9255.2706 309.81301 309.81301 95591.792 95591.792 2786.6683 2786.6683 1084000 -9089.1968 -9089.1968 -9249.9795 -9249.9795 311.04497 311.04497 95676.127 95676.127 -1310.8675 -1310.8675 Loop time of 20.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.172 ns/day, 5.753 hours/ns, 48.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.486 | 20.486 | 20.486 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045826 | 0.045826 | 0.045826 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15799 | 0.15799 | 0.15799 | 0.0 | 0.76 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548116 ave 548116 max 548116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548116 Ave neighs/atom = 137.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229654931904, Press = 0.972773600198513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1084000 -9089.1968 -9089.1968 -9249.9795 -9249.9795 311.04497 311.04497 95676.127 95676.127 -1310.8675 -1310.8675 1085000 -9085.8906 -9085.8906 -9250.3015 -9250.3015 318.06408 318.06408 95662.745 95662.745 -1429.606 -1429.606 Loop time of 20.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 98.84 Neigh | 0.017015 | 0.017015 | 0.017015 | 0.0 | 0.08 Comm | 0.045867 | 0.045867 | 0.045867 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.76 Other | | 0.01983 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547992 ave 547992 max 547992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547992 Ave neighs/atom = 136.998 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230008065415, Press = 1.01245368975539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1085000 -9085.8906 -9085.8906 -9250.3015 -9250.3015 318.06408 318.06408 95662.745 95662.745 -1429.606 -1429.606 1086000 -9091.1703 -9091.1703 -9253.6589 -9253.6589 314.34511 314.34511 95628.558 95628.558 -531.27297 -531.27297 Loop time of 20.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.799 hours/ns, 47.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045617 | 0.045617 | 0.045617 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.76 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548162 ave 548162 max 548162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548162 Ave neighs/atom = 137.041 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232074462947, Press = 0.984379316845025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1086000 -9091.1703 -9091.1703 -9253.6589 -9253.6589 314.34511 314.34511 95628.558 95628.558 -531.27297 -531.27297 1087000 -9084.0613 -9084.0613 -9247.2737 -9247.2737 315.74536 315.74536 95673.373 95673.373 1007.0698 1007.0698 Loop time of 20.6871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.463 | 20.463 | 20.463 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.77 Other | | 0.01994 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547878 ave 547878 max 547878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547878 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232592525653, Press = 1.00953632904915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1087000 -9084.0613 -9084.0613 -9247.2737 -9247.2737 315.74536 315.74536 95673.373 95673.373 1007.0698 1007.0698 1088000 -9094.7186 -9094.7186 -9256.7721 -9256.7721 313.50345 313.50345 95627.307 95627.307 -127.24309 -127.24309 Loop time of 20.4285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.229 ns/day, 5.675 hours/ns, 48.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045015 | 0.045015 | 0.045015 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.77 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547706 ave 547706 max 547706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547706 Ave neighs/atom = 136.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233782511182, Press = 0.970654748619157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1088000 -9094.7186 -9094.7186 -9256.7721 -9256.7721 313.50345 313.50345 95627.307 95627.307 -127.24309 -127.24309 1089000 -9088.0017 -9088.0017 -9248.9 -9248.9 311.26858 311.26858 95599.685 95599.685 506.64739 506.64739 Loop time of 21.1289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.904 | 20.904 | 20.904 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 0.75 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548228 ave 548228 max 548228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548228 Ave neighs/atom = 137.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232534386311, Press = 0.984369599459262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1089000 -9088.0017 -9088.0017 -9248.9 -9248.9 311.26858 311.26858 95599.685 95599.685 506.64739 506.64739 1090000 -9092.0855 -9092.0855 -9252.1501 -9252.1501 309.6558 309.6558 95650.449 95650.449 2693.5356 2693.5356 Loop time of 20.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.278 | 20.278 | 20.278 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046042 | 0.046042 | 0.046042 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.76 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548128 ave 548128 max 548128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548128 Ave neighs/atom = 137.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232309984424, Press = 0.986670929399579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1090000 -9092.0855 -9092.0855 -9252.1501 -9252.1501 309.6558 309.6558 95650.449 95650.449 2693.5356 2693.5356 1091000 -9088.0134 -9088.0134 -9249.2006 -9249.2006 311.82758 311.82758 95648.114 95648.114 667.60851 667.60851 Loop time of 19.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548034 ave 548034 max 548034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548034 Ave neighs/atom = 137.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233624522804, Press = 0.984691166522566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1091000 -9088.0134 -9088.0134 -9249.2006 -9249.2006 311.82758 311.82758 95648.114 95648.114 667.60851 667.60851 1092000 -9094.0616 -9094.0616 -9255.0472 -9255.0472 311.43753 311.43753 95601.795 95601.795 1151.4241 1151.4241 Loop time of 19.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.328 ns/day, 5.546 hours/ns, 50.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.727 | 19.727 | 19.727 | 0.0 | 98.81 Neigh | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.09 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.77 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548094 ave 548094 max 548094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548094 Ave neighs/atom = 137.024 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233479828418, Press = 1.0194567747301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1092000 -9094.0616 -9094.0616 -9255.0472 -9255.0472 311.43753 311.43753 95601.795 95601.795 1151.4241 1151.4241 1093000 -9091.7928 -9091.7928 -9255.0573 -9255.0573 315.84619 315.84619 95658.311 95658.311 1920.1677 1920.1677 Loop time of 19.7048 on 1 procs for 1000 steps with 4000 atoms Performance: 4.385 ns/day, 5.474 hours/ns, 50.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044645 | 0.044645 | 0.044645 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548084 ave 548084 max 548084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548084 Ave neighs/atom = 137.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234134535159, Press = 1.01962498813662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1093000 -9091.7928 -9091.7928 -9255.0573 -9255.0573 315.84619 315.84619 95658.311 95658.311 1920.1677 1920.1677 1094000 -9089.47 -9089.47 -9251.0948 -9251.0948 312.67417 312.67417 95629.34 95629.34 164.35047 164.35047 Loop time of 20.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.783 | 19.783 | 19.783 | 0.0 | 98.80 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 0.09 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15736 | 0.15736 | 0.15736 | 0.0 | 0.79 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548686 ave 548686 max 548686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548686 Ave neighs/atom = 137.172 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233397911643, Press = 1.02018449144977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1094000 -9089.47 -9089.47 -9251.0948 -9251.0948 312.67417 312.67417 95629.34 95629.34 164.35047 164.35047 1095000 -9093.6192 -9093.6192 -9254.4383 -9254.4383 311.11549 311.11549 95573.43 95573.43 -580.28542 -580.28542 Loop time of 19.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.681 | 19.681 | 19.681 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044429 | 0.044429 | 0.044429 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547988 ave 547988 max 547988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547988 Ave neighs/atom = 136.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231063002675, Press = 1.01292407720283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1095000 -9093.6192 -9093.6192 -9254.4383 -9254.4383 311.11549 311.11549 95573.43 95573.43 -580.28542 -580.28542 1096000 -9093.8182 -9093.8182 -9254.6504 -9254.6504 311.14094 311.14094 95590.408 95590.408 392.33021 392.33021 Loop time of 19.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.833 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.455 | 19.455 | 19.455 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044414 | 0.044414 | 0.044414 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547918 ave 547918 max 547918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547918 Ave neighs/atom = 136.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230421008803, Press = 0.994840563590654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1096000 -9093.8182 -9093.8182 -9254.6504 -9254.6504 311.14094 311.14094 95590.408 95590.408 392.33021 392.33021 1097000 -9086.8237 -9086.8237 -9249.0374 -9249.0374 313.81344 313.81344 95644.925 95644.925 -2877.8327 -2877.8327 Loop time of 20.269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.048 | 20.048 | 20.048 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045196 | 0.045196 | 0.045196 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.77 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548414 ave 548414 max 548414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548414 Ave neighs/atom = 137.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229972741775, Press = 0.9705929071669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1097000 -9086.8237 -9086.8237 -9249.0374 -9249.0374 313.81344 313.81344 95644.925 95644.925 -2877.8327 -2877.8327 1098000 -9089.4171 -9089.4171 -9251.8808 -9251.8808 314.29708 314.29708 95722.342 95722.342 -3873.3292 -3873.3292 Loop time of 19.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044349 | 0.044349 | 0.044349 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548108 ave 548108 max 548108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548108 Ave neighs/atom = 137.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230365976852, Press = 0.984593480948943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1098000 -9089.4171 -9089.4171 -9251.8808 -9251.8808 314.29708 314.29708 95722.342 95722.342 -3873.3292 -3873.3292 1099000 -9092.0096 -9092.0096 -9252.7334 -9252.7334 310.93105 310.93105 95600.76 95600.76 -2619.308 -2619.308 Loop time of 20.0155 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.961 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.797 | 19.797 | 19.797 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044688 | 0.044688 | 0.044688 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547082 ave 547082 max 547082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547082 Ave neighs/atom = 136.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232469144632, Press = 0.966767835947283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1099000 -9092.0096 -9092.0096 -9252.7334 -9252.7334 310.93105 310.93105 95600.76 95600.76 -2619.308 -2619.308 1100000 -9086.9978 -9086.9978 -9248.9338 -9248.9338 313.27611 313.27611 95618.412 95618.412 -915.6905 -915.6905 Loop time of 19.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.498 hours/ns, 50.527 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.575 | 19.575 | 19.575 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.77 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548340 ave 548340 max 548340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548340 Ave neighs/atom = 137.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233054397527, Press = 1.00366048884461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1100000 -9086.9978 -9086.9978 -9248.9338 -9248.9338 313.27611 313.27611 95618.412 95618.412 -915.6905 -915.6905 1101000 -9090.161 -9090.161 -9253.5421 -9253.5421 316.07195 316.07195 95667.074 95667.074 -449.84807 -449.84807 Loop time of 19.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.333 | 19.333 | 19.333 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04461 | 0.04461 | 0.04461 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.80 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547806 ave 547806 max 547806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547806 Ave neighs/atom = 136.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232626934677, Press = 1.01109989155657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1101000 -9090.161 -9090.161 -9253.5421 -9253.5421 316.07195 316.07195 95667.074 95667.074 -449.84807 -449.84807 1102000 -9096.0878 -9096.0878 -9256.5789 -9256.5789 310.48109 310.48109 95630.037 95630.037 2878.7676 2878.7676 Loop time of 20.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.784 | 19.784 | 19.784 | 0.0 | 98.75 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 0.16 Comm | 0.045082 | 0.045082 | 0.045082 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.77 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548592 ave 548592 max 548592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548592 Ave neighs/atom = 137.148 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231588948392, Press = 0.998232959171597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1102000 -9096.0878 -9096.0878 -9256.5789 -9256.5789 310.48109 310.48109 95630.037 95630.037 2878.7676 2878.7676 1103000 -9092.3071 -9092.3071 -9256.3609 -9256.3609 317.37332 317.37332 95636.986 95636.986 4041.7813 4041.7813 Loop time of 20.1375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.291 ns/day, 5.594 hours/ns, 49.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044362 | 0.044362 | 0.044362 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547840 ave 547840 max 547840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547840 Ave neighs/atom = 136.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229707130673, Press = 1.00860074231201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1103000 -9092.3071 -9092.3071 -9256.3609 -9256.3609 317.37332 317.37332 95636.986 95636.986 4041.7813 4041.7813 1104000 -9086.7618 -9086.7618 -9251.9354 -9251.9354 319.53953 319.53953 95663.543 95663.543 1499.4837 1499.4837 Loop time of 20.4653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.243 | 20.243 | 20.243 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045266 | 0.045266 | 0.045266 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.157 | 0.157 | 0.157 | 0.0 | 0.77 Other | | 0.01984 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548026 ave 548026 max 548026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548026 Ave neighs/atom = 137.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230915522332, Press = 0.998311922088466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1104000 -9086.7618 -9086.7618 -9251.9354 -9251.9354 319.53953 319.53953 95663.543 95663.543 1499.4837 1499.4837 1105000 -9094.7177 -9094.7177 -9255.7639 -9255.7639 311.55486 311.55486 95657.904 95657.904 -746.10515 -746.10515 Loop time of 20.0331 on 1 procs for 1000 steps with 4000 atoms Performance: 4.313 ns/day, 5.565 hours/ns, 49.917 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.795 | 19.795 | 19.795 | 0.0 | 98.81 Neigh | 0.019002 | 0.019002 | 0.019002 | 0.0 | 0.09 Comm | 0.044991 | 0.044991 | 0.044991 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548002 ave 548002 max 548002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548002 Ave neighs/atom = 137 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231960074312, Press = 0.990594194469025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1105000 -9094.7177 -9094.7177 -9255.7639 -9255.7639 311.55486 311.55486 95657.904 95657.904 -746.10515 -746.10515 1106000 -9088.4502 -9088.4502 -9251.6051 -9251.6051 315.63413 315.63413 95729.753 95729.753 -5047.4712 -5047.4712 Loop time of 19.7383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.663 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.521 | 19.521 | 19.521 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044291 | 0.044291 | 0.044291 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547850 ave 547850 max 547850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547850 Ave neighs/atom = 136.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231910264608, Press = 0.983015497316684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1106000 -9088.4502 -9088.4502 -9251.6051 -9251.6051 315.63413 315.63413 95729.753 95729.753 -5047.4712 -5047.4712 1107000 -9090.8764 -9090.8764 -9256.3184 -9256.3184 320.05867 320.05867 95639.997 95639.997 -358.61326 -358.61326 Loop time of 19.687 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.47 | 19.47 | 19.47 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044365 | 0.044365 | 0.044365 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547234 ave 547234 max 547234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547234 Ave neighs/atom = 136.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232044720421, Press = 0.982272378359389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1107000 -9090.8764 -9090.8764 -9256.3184 -9256.3184 320.05867 320.05867 95639.997 95639.997 -358.61326 -358.61326 1108000 -9091.4894 -9091.4894 -9251.7626 -9251.7626 310.05921 310.05921 95645.197 95645.197 -2925.5803 -2925.5803 Loop time of 19.6928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.387 ns/day, 5.470 hours/ns, 50.780 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044294 | 0.044294 | 0.044294 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547996 ave 547996 max 547996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547996 Ave neighs/atom = 136.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231973397281, Press = 0.949901329896199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1108000 -9091.4894 -9091.4894 -9251.7626 -9251.7626 310.05921 310.05921 95645.197 95645.197 -2925.5803 -2925.5803 1109000 -9090.2216 -9090.2216 -9253.665 -9253.665 316.19229 316.19229 95734.695 95734.695 -186.41234 -186.41234 Loop time of 19.514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.421 hours/ns, 51.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.297 | 19.297 | 19.297 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044254 | 0.044254 | 0.044254 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548102 ave 548102 max 548102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548102 Ave neighs/atom = 137.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233834883216, Press = 0.9999758063885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1109000 -9090.2216 -9090.2216 -9253.665 -9253.665 316.19229 316.19229 95734.695 95734.695 -186.41234 -186.41234 1110000 -9092.7209 -9092.7209 -9256.2712 -9256.2712 316.39911 316.39911 95728.407 95728.407 1368.7735 1368.7735 Loop time of 19.831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.613 | 19.613 | 19.613 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044937 | 0.044937 | 0.044937 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1539 | 0.1539 | 0.1539 | 0.0 | 0.78 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547432 ave 547432 max 547432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547432 Ave neighs/atom = 136.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233381888445, Press = 0.969557120482508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1110000 -9092.7209 -9092.7209 -9256.2712 -9256.2712 316.39911 316.39911 95728.407 95728.407 1368.7735 1368.7735 1111000 -9093.3012 -9093.3012 -9253.2663 -9253.2663 309.46339 309.46339 95649.127 95649.127 -26.438093 -26.438093 Loop time of 20.0834 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.864 | 19.864 | 19.864 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.77 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547342 ave 547342 max 547342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547342 Ave neighs/atom = 136.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23312235134, Press = 0.993238140769899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1111000 -9093.3012 -9093.3012 -9253.2663 -9253.2663 309.46339 309.46339 95649.127 95649.127 -26.438093 -26.438093 1112000 -9090.5753 -9090.5753 -9251.563 -9251.563 311.44164 311.44164 95598.834 95598.834 3014.66 3014.66 Loop time of 19.8506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.376 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.632 | 19.632 | 19.632 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044678 | 0.044678 | 0.044678 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.78 Other | | 0.0195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547936 ave 547936 max 547936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547936 Ave neighs/atom = 136.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232640613666, Press = 0.986862102429474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1112000 -9090.5753 -9090.5753 -9251.563 -9251.563 311.44164 311.44164 95598.834 95598.834 3014.66 3014.66 1113000 -9095.206 -9095.206 -9257.4793 -9257.4793 313.92871 313.92871 95663.383 95663.383 -2141.0968 -2141.0968 Loop time of 20.0743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.576 hours/ns, 49.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.855 | 19.855 | 19.855 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.77 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548258 ave 548258 max 548258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548258 Ave neighs/atom = 137.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231940025841, Press = 0.990450588852387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1113000 -9095.206 -9095.206 -9257.4793 -9257.4793 313.92871 313.92871 95663.383 95663.383 -2141.0968 -2141.0968 1114000 -9087.7072 -9087.7072 -9250.2744 -9250.2744 314.49738 314.49738 95668.397 95668.397 578.50379 578.50379 Loop time of 19.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.680 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547984 ave 547984 max 547984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547984 Ave neighs/atom = 136.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23280838319, Press = 0.955955145102696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1114000 -9087.7072 -9087.7072 -9250.2744 -9250.2744 314.49738 314.49738 95668.397 95668.397 578.50379 578.50379 1115000 -9093.0155 -9093.0155 -9252.8927 -9252.8927 309.29326 309.29326 95662.993 95662.993 142.53516 142.53516 Loop time of 19.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.622 | 19.622 | 19.622 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044527 | 0.044527 | 0.044527 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548090 ave 548090 max 548090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548090 Ave neighs/atom = 137.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233642747906, Press = 0.966176986115415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1115000 -9093.0155 -9093.0155 -9252.8927 -9252.8927 309.29326 309.29326 95662.993 95662.993 142.53516 142.53516 1116000 -9089.3913 -9089.3913 -9250.3477 -9250.3477 311.38104 311.38104 95747.819 95747.819 -3584.4332 -3584.4332 Loop time of 19.6476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 98.80 Neigh | 0.018757 | 0.018757 | 0.018757 | 0.0 | 0.10 Comm | 0.044454 | 0.044454 | 0.044454 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547778 ave 547778 max 547778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547778 Ave neighs/atom = 136.945 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235382361268, Press = 0.949518839576129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1116000 -9089.3913 -9089.3913 -9250.3477 -9250.3477 311.38104 311.38104 95747.819 95747.819 -3584.4332 -3584.4332 1117000 -9091.6034 -9091.6034 -9253.3188 -9253.3188 312.84942 312.84942 95606.551 95606.551 -914.6731 -914.6731 Loop time of 19.7143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044584 | 0.044584 | 0.044584 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547420 ave 547420 max 547420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547420 Ave neighs/atom = 136.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23560955797, Press = 0.963747480794341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1117000 -9091.6034 -9091.6034 -9253.3188 -9253.3188 312.84942 312.84942 95606.551 95606.551 -914.6731 -914.6731 1118000 -9087.7482 -9087.7482 -9250.2271 -9250.2271 314.32654 314.32654 95603.442 95603.442 1614.0974 1614.0974 Loop time of 19.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.668 | 19.668 | 19.668 | 0.0 | 98.81 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 0.09 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.77 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547802 ave 547802 max 547802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547802 Ave neighs/atom = 136.951 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236968316359, Press = 0.952529787939805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1118000 -9087.7482 -9087.7482 -9250.2271 -9250.2271 314.32654 314.32654 95603.442 95603.442 1614.0974 1614.0974 1119000 -9092.9536 -9092.9536 -9253.8735 -9253.8735 311.31043 311.31043 95585.199 95585.199 2113.2648 2113.2648 Loop time of 19.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044249 | 0.044249 | 0.044249 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548458 ave 548458 max 548458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548458 Ave neighs/atom = 137.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237162445647, Press = 0.978726175510061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1119000 -9092.9536 -9092.9536 -9253.8735 -9253.8735 311.31043 311.31043 95585.199 95585.199 2113.2648 2113.2648 1120000 -9088.3985 -9088.3985 -9251.3123 -9251.3123 315.16783 315.16783 95652.687 95652.687 -1189.373 -1189.373 Loop time of 19.9231 on 1 procs for 1000 steps with 4000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.704 | 19.704 | 19.704 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.77 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548414 ave 548414 max 548414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548414 Ave neighs/atom = 137.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23787703166, Press = 0.964901845904591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1120000 -9088.3985 -9088.3985 -9251.3123 -9251.3123 315.16783 315.16783 95652.687 95652.687 -1189.373 -1189.373 1121000 -9092.8918 -9092.8918 -9256.6736 -9256.6736 316.84701 316.84701 95701.969 95701.969 -1415.4912 -1415.4912 Loop time of 19.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.641 | 19.641 | 19.641 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044607 | 0.044607 | 0.044607 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547750 ave 547750 max 547750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547750 Ave neighs/atom = 136.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238385263444, Press = 0.942714045207097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1121000 -9092.8918 -9092.8918 -9256.6736 -9256.6736 316.84701 316.84701 95701.969 95701.969 -1415.4912 -1415.4912 1122000 -9090.7377 -9090.7377 -9252.3177 -9252.3177 312.5875 312.5875 95725.366 95725.366 -2078.7533 -2078.7533 Loop time of 20.1959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.976 | 19.976 | 19.976 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15576 | 0.15576 | 0.15576 | 0.0 | 0.77 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547716 ave 547716 max 547716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547716 Ave neighs/atom = 136.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240422660515, Press = 0.931155309475459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1122000 -9090.7377 -9090.7377 -9252.3177 -9252.3177 312.5875 312.5875 95725.366 95725.366 -2078.7533 -2078.7533 1123000 -9092.6506 -9092.6506 -9254.8901 -9254.8901 313.86327 313.86327 95707.988 95707.988 -1033.3668 -1033.3668 Loop time of 19.9452 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045147 | 0.045147 | 0.045147 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547384 ave 547384 max 547384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547384 Ave neighs/atom = 136.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240567310494, Press = 0.962115191441791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1123000 -9092.6506 -9092.6506 -9254.8901 -9254.8901 313.86327 313.86327 95707.988 95707.988 -1033.3668 -1033.3668 1124000 -9086.5502 -9086.5502 -9252.8998 -9252.8998 321.81458 321.81458 95711.414 95711.414 -948.98468 -948.98468 Loop time of 20.067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.847 | 19.847 | 19.847 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044849 | 0.044849 | 0.044849 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.77 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547610 ave 547610 max 547610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547610 Ave neighs/atom = 136.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242495923783, Press = 0.94642096014957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1124000 -9086.5502 -9086.5502 -9252.8998 -9252.8998 321.81458 321.81458 95711.414 95711.414 -948.98468 -948.98468 1125000 -9092.9417 -9092.9417 -9254.1681 -9254.1681 311.90341 311.90341 95705.775 95705.775 -1372.2164 -1372.2164 Loop time of 19.988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.552 hours/ns, 50.030 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.769 | 19.769 | 19.769 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044688 | 0.044688 | 0.044688 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15461 | 0.15461 | 0.15461 | 0.0 | 0.77 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547658 ave 547658 max 547658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547658 Ave neighs/atom = 136.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24403720252, Press = 0.956725289219409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1125000 -9092.9417 -9092.9417 -9254.1681 -9254.1681 311.90341 311.90341 95705.775 95705.775 -1372.2164 -1372.2164 1126000 -9089.5919 -9089.5919 -9254.2807 -9254.2807 318.60176 318.60176 95633.96 95633.96 1155.8456 1155.8456 Loop time of 20.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.623 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045289 | 0.045289 | 0.045289 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.76 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547494 ave 547494 max 547494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547494 Ave neighs/atom = 136.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244051399025, Press = 0.966134103806166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1126000 -9089.5919 -9089.5919 -9254.2807 -9254.2807 318.60176 318.60176 95633.96 95633.96 1155.8456 1155.8456 1127000 -9091.0711 -9091.0711 -9251.6842 -9251.6842 310.71688 310.71688 95580.986 95580.986 2013.2336 2013.2336 Loop time of 19.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.368 ns/day, 5.495 hours/ns, 50.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044522 | 0.044522 | 0.044522 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548144 ave 548144 max 548144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548144 Ave neighs/atom = 137.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244216868488, Press = 0.987537133185689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1127000 -9091.0711 -9091.0711 -9251.6842 -9251.6842 310.71688 310.71688 95580.986 95580.986 2013.2336 2013.2336 1128000 -9096.6304 -9096.6304 -9256.7934 -9256.7934 309.84602 309.84602 95647.085 95647.085 508.39218 508.39218 Loop time of 18.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.712 | 18.712 | 18.712 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04371 | 0.04371 | 0.04371 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548480 ave 548480 max 548480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548480 Ave neighs/atom = 137.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243637287629, Press = 0.958048225444376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1128000 -9096.6304 -9096.6304 -9256.7934 -9256.7934 309.84602 309.84602 95647.085 95647.085 508.39218 508.39218 1129000 -9089.5694 -9089.5694 -9249.5712 -9249.5712 309.53423 309.53423 95635.235 95635.235 1496.5695 1496.5695 Loop time of 20.4 on 1 procs for 1000 steps with 4000 atoms Performance: 4.235 ns/day, 5.667 hours/ns, 49.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.179 | 20.179 | 20.179 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045426 | 0.045426 | 0.045426 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.76 Other | | 0.01969 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547886 ave 547886 max 547886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547886 Ave neighs/atom = 136.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241471325285, Press = 0.965740909115163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1129000 -9089.5694 -9089.5694 -9249.5712 -9249.5712 309.53423 309.53423 95635.235 95635.235 1496.5695 1496.5695 1130000 -9094.3353 -9094.3353 -9255.069 -9255.069 310.95015 310.95015 95696.999 95696.999 -890.383 -890.383 Loop time of 19.595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.034 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.377 | 19.377 | 19.377 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044416 | 0.044416 | 0.044416 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.79 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548006 ave 548006 max 548006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548006 Ave neighs/atom = 137.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240847643738, Press = 0.955519653493405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1130000 -9094.3353 -9094.3353 -9255.069 -9255.069 310.95015 310.95015 95696.999 95696.999 -890.383 -890.383 1131000 -9087.5847 -9087.5847 -9250.8834 -9250.8834 315.9124 315.9124 95672.671 95672.671 -657.49483 -657.49483 Loop time of 19.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.455 hours/ns, 50.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.422 | 19.422 | 19.422 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044683 | 0.044683 | 0.044683 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.78 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547666 ave 547666 max 547666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547666 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240025228706, Press = 0.956252580560216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1131000 -9087.5847 -9087.5847 -9250.8834 -9250.8834 315.9124 315.9124 95672.671 95672.671 -657.49483 -657.49483 1132000 -9098.983 -9098.983 -9257.0789 -9257.0789 305.8472 305.8472 95701.764 95701.764 -1205.6159 -1205.6159 Loop time of 19.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.377 | 19.377 | 19.377 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044424 | 0.044424 | 0.044424 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.78 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548022 ave 548022 max 548022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548022 Ave neighs/atom = 137.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239719866315, Press = 0.938656408047232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1132000 -9098.983 -9098.983 -9257.0789 -9257.0789 305.8472 305.8472 95701.764 95701.764 -1205.6159 -1205.6159 1133000 -9087.9889 -9087.9889 -9251.4106 -9251.4106 316.15036 316.15036 95631.466 95631.466 823.72295 823.72295 Loop time of 19.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.687 | 19.687 | 19.687 | 0.0 | 98.81 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.09 Comm | 0.045081 | 0.045081 | 0.045081 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.77 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548072 ave 548072 max 548072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548072 Ave neighs/atom = 137.018 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238252916187, Press = 0.947492515393693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1133000 -9087.9889 -9087.9889 -9251.4106 -9251.4106 316.15036 316.15036 95631.466 95631.466 823.72295 823.72295 1134000 -9091.5051 -9091.5051 -9251.5521 -9251.5521 309.62185 309.62185 95615.225 95615.225 -165.92997 -165.92997 Loop time of 19.5782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0442 | 0.0442 | 0.0442 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15269 | 0.15269 | 0.15269 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548002 ave 548002 max 548002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548002 Ave neighs/atom = 137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239370082604, Press = 0.932917567692656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1134000 -9091.5051 -9091.5051 -9251.5521 -9251.5521 309.62185 309.62185 95615.225 95615.225 -165.92997 -165.92997 1135000 -9090.9854 -9090.9854 -9254.8307 -9254.8307 316.96981 316.96981 95679.89 95679.89 -2595.3428 -2595.3428 Loop time of 19.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.807 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.465 | 19.465 | 19.465 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044377 | 0.044377 | 0.044377 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548120 ave 548120 max 548120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548120 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23904053047, Press = 0.940064427954963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1135000 -9090.9854 -9090.9854 -9254.8307 -9254.8307 316.96981 316.96981 95679.89 95679.89 -2595.3428 -2595.3428 1136000 -9091.9321 -9091.9321 -9254.4451 -9254.4451 314.39247 314.39247 95627.493 95627.493 541.15402 541.15402 Loop time of 19.9438 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.141 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.726 | 19.726 | 19.726 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044758 | 0.044758 | 0.044758 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547776 ave 547776 max 547776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547776 Ave neighs/atom = 136.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239304318911, Press = 0.939490234595812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1136000 -9091.9321 -9091.9321 -9254.4451 -9254.4451 314.39247 314.39247 95627.493 95627.493 541.15402 541.15402 1137000 -9091.8889 -9091.8889 -9255.9666 -9255.9666 317.41946 317.41946 95652.833 95652.833 -1175.0986 -1175.0986 Loop time of 19.8218 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.591 | 19.591 | 19.591 | 0.0 | 98.83 Neigh | 0.013099 | 0.013099 | 0.013099 | 0.0 | 0.07 Comm | 0.044893 | 0.044893 | 0.044893 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547680 ave 547680 max 547680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547680 Ave neighs/atom = 136.92 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240428046252, Press = 0.952772281647186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1137000 -9091.8889 -9091.8889 -9255.9666 -9255.9666 317.41946 317.41946 95652.833 95652.833 -1175.0986 -1175.0986 1138000 -9089.1445 -9089.1445 -9247.6401 -9247.6401 306.62048 306.62048 95708.568 95708.568 114.65642 114.65642 Loop time of 19.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.229 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.691 | 19.691 | 19.691 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044379 | 0.044379 | 0.044379 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.77 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547970 ave 547970 max 547970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547970 Ave neighs/atom = 136.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240681764856, Press = 0.948930217365932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1138000 -9089.1445 -9089.1445 -9247.6401 -9247.6401 306.62048 306.62048 95708.568 95708.568 114.65642 114.65642 1139000 -9092.1874 -9092.1874 -9255.9803 -9255.9803 316.86862 316.86862 95661.098 95661.098 511.91506 511.91506 Loop time of 20.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.569 hours/ns, 49.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.83 | 19.83 | 19.83 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15555 | 0.15555 | 0.15555 | 0.0 | 0.78 Other | | 0.01963 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547518 ave 547518 max 547518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547518 Ave neighs/atom = 136.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242308075447, Press = 0.968099436627351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1139000 -9092.1874 -9092.1874 -9255.9803 -9255.9803 316.86862 316.86862 95661.098 95661.098 511.91506 511.91506 1140000 -9093.1351 -9093.1351 -9256.2534 -9256.2534 315.56326 315.56326 95519.466 95519.466 1416.4146 1416.4146 Loop time of 19.9124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.694 | 19.694 | 19.694 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547790 ave 547790 max 547790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547790 Ave neighs/atom = 136.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241507005201, Press = 0.972404006048671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1140000 -9093.1351 -9093.1351 -9256.2534 -9256.2534 315.56326 315.56326 95519.466 95519.466 1416.4146 1416.4146 1141000 -9088.4919 -9088.4919 -9251.7296 -9251.7296 315.79435 315.79435 95629.041 95629.041 3232.7033 3232.7033 Loop time of 20.0251 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.563 hours/ns, 49.937 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 98.82 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.09 Comm | 0.044669 | 0.044669 | 0.044669 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 0.77 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547832 ave 547832 max 547832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547832 Ave neighs/atom = 136.958 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241212651733, Press = 0.953487527560749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1141000 -9088.4919 -9088.4919 -9251.7296 -9251.7296 315.79435 315.79435 95629.041 95629.041 3232.7033 3232.7033 1142000 -9092.1179 -9092.1179 -9254.4343 -9254.4343 314.01209 314.01209 95695.528 95695.528 1883.6608 1883.6608 Loop time of 19.7991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.581 | 19.581 | 19.581 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044686 | 0.044686 | 0.044686 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7091 ave 7091 max 7091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548078 ave 548078 max 548078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548078 Ave neighs/atom = 137.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239665439487, Press = 0.936680329569321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1142000 -9092.1179 -9092.1179 -9254.4343 -9254.4343 314.01209 314.01209 95695.528 95695.528 1883.6608 1883.6608 1143000 -9096.1304 -9096.1304 -9256.513 -9256.513 310.27095 310.27095 95647.565 95647.565 -750.42004 -750.42004 Loop time of 19.7524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.535 | 19.535 | 19.535 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044366 | 0.044366 | 0.044366 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547740 ave 547740 max 547740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547740 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239477183191, Press = 0.94354640380767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1143000 -9096.1304 -9096.1304 -9256.513 -9256.513 310.27095 310.27095 95647.565 95647.565 -750.42004 -750.42004 1144000 -9088.7247 -9088.7247 -9256.0485 -9256.0485 323.69918 323.69918 95625.97 95625.97 -1219.4082 -1219.4082 Loop time of 19.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.515 hours/ns, 50.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.636 | 19.636 | 19.636 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044821 | 0.044821 | 0.044821 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547912 ave 547912 max 547912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547912 Ave neighs/atom = 136.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237682424043, Press = 0.956108297781346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1144000 -9088.7247 -9088.7247 -9256.0485 -9256.0485 323.69918 323.69918 95625.97 95625.97 -1219.4082 -1219.4082 1145000 -9090.3914 -9090.3914 -9254.1788 -9254.1788 316.8578 316.8578 95613.239 95613.239 -373.06206 -373.06206 Loop time of 19.8112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.476 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.593 | 19.593 | 19.593 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548220 ave 548220 max 548220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548220 Ave neighs/atom = 137.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23973827314, Press = 0.923332166710721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1145000 -9090.3914 -9090.3914 -9254.1788 -9254.1788 316.8578 316.8578 95613.239 95613.239 -373.06206 -373.06206 1146000 -9096.7519 -9096.7519 -9255.9965 -9255.9965 308.06948 308.06948 95665.829 95665.829 -428.01746 -428.01746 Loop time of 19.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.464 hours/ns, 50.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548580 ave 548580 max 548580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548580 Ave neighs/atom = 137.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239943062388, Press = 0.945945539922261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1146000 -9096.7519 -9096.7519 -9255.9965 -9255.9965 308.06948 308.06948 95665.829 95665.829 -428.01746 -428.01746 1147000 -9088.2674 -9088.2674 -9254.012 -9254.012 320.64425 320.64425 95653.255 95653.255 750.02936 750.02936 Loop time of 19.2835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.357 hours/ns, 51.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 98.81 Neigh | 0.013018 | 0.013018 | 0.013018 | 0.0 | 0.07 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547780 ave 547780 max 547780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547780 Ave neighs/atom = 136.945 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238688300116, Press = 0.969960018992845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1147000 -9088.2674 -9088.2674 -9254.012 -9254.012 320.64425 320.64425 95653.255 95653.255 750.02936 750.02936 1148000 -9090.2921 -9090.2921 -9252.1885 -9252.1885 313.19944 313.19944 95684.455 95684.455 -2111.5768 -2111.5768 Loop time of 20.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.121 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.137 | 20.137 | 20.137 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045268 | 0.045268 | 0.045268 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.77 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547666 ave 547666 max 547666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547666 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239536966355, Press = 0.956479575123193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1148000 -9090.2921 -9090.2921 -9252.1885 -9252.1885 313.19944 313.19944 95684.455 95684.455 -2111.5768 -2111.5768 1149000 -9091.8827 -9091.8827 -9253.9307 -9253.9307 313.49281 313.49281 95654.656 95654.656 2290.3641 2290.3641 Loop time of 19.6505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.434 | 19.434 | 19.434 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 0.78 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547520 ave 547520 max 547520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547520 Ave neighs/atom = 136.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23911012367, Press = 0.969404945456069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1149000 -9091.8827 -9091.8827 -9253.9307 -9253.9307 313.49281 313.49281 95654.656 95654.656 2290.3641 2290.3641 1150000 -9096.441 -9096.441 -9257.1882 -9257.1882 310.97633 310.97633 95644.66 95644.66 1091.1049 1091.1049 Loop time of 20.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044705 | 0.044705 | 0.044705 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15437 | 0.15437 | 0.15437 | 0.0 | 0.77 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547688 ave 547688 max 547688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547688 Ave neighs/atom = 136.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238919098648, Press = 0.932693308589088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1150000 -9096.441 -9096.441 -9257.1882 -9257.1882 310.97633 310.97633 95644.66 95644.66 1091.1049 1091.1049 1151000 -9085.6673 -9085.6673 -9250.2277 -9250.2277 318.3533 318.3533 95717.575 95717.575 -1159.4723 -1159.4723 Loop time of 19.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.369 ns/day, 5.494 hours/ns, 50.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.56 | 19.56 | 19.56 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547872 ave 547872 max 547872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547872 Ave neighs/atom = 136.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238943403183, Press = 0.947449917363202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1151000 -9085.6673 -9085.6673 -9250.2277 -9250.2277 318.3533 318.3533 95717.575 95717.575 -1159.4723 -1159.4723 1152000 -9093.7197 -9093.7197 -9252.5795 -9252.5795 307.3252 307.3252 95617.724 95617.724 1935.998 1935.998 Loop time of 19.0115 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.281 hours/ns, 52.600 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 98.81 Neigh | 0.013202 | 0.013202 | 0.013202 | 0.0 | 0.07 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.79 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547512 ave 547512 max 547512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547512 Ave neighs/atom = 136.878 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240333430186, Press = 0.944652228157971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1152000 -9093.7197 -9093.7197 -9252.5795 -9252.5795 307.3252 307.3252 95617.724 95617.724 1935.998 1935.998 1153000 -9091.0286 -9091.0286 -9253.8019 -9253.8019 314.89597 314.89597 95682.453 95682.453 -1011.2227 -1011.2227 Loop time of 19.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.418 hours/ns, 51.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.289 | 19.289 | 19.289 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.78 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547932 ave 547932 max 547932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547932 Ave neighs/atom = 136.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241715974738, Press = 0.931859186360201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1153000 -9091.0286 -9091.0286 -9253.8019 -9253.8019 314.89597 314.89597 95682.453 95682.453 -1011.2227 -1011.2227 1154000 -9095.8035 -9095.8035 -9256.7659 -9256.7659 311.39259 311.39259 95725.176 95725.176 3097.6784 3097.6784 Loop time of 20.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.639 hours/ns, 49.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.078 | 20.078 | 20.078 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045359 | 0.045359 | 0.045359 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.77 Other | | 0.01978 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547562 ave 547562 max 547562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547562 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241999217347, Press = 0.927958925810443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1154000 -9095.8035 -9095.8035 -9256.7659 -9256.7659 311.39259 311.39259 95725.176 95725.176 3097.6784 3097.6784 1155000 -9091.7904 -9091.7904 -9253.896 -9253.896 313.60436 313.60436 95725.117 95725.117 -725.4921 -725.4921 Loop time of 19.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.69 | 19.69 | 19.69 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.77 Other | | 0.0194 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547354 ave 547354 max 547354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547354 Ave neighs/atom = 136.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240725128733, Press = 0.933064517791675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1155000 -9091.7904 -9091.7904 -9253.896 -9253.896 313.60436 313.60436 95725.117 95725.117 -725.4921 -725.4921 1156000 -9095.1133 -9095.1133 -9253.3761 -9253.3761 306.17004 306.17004 95640.366 95640.366 1081.1018 1081.1018 Loop time of 19.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.142 | 19.142 | 19.142 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043921 | 0.043921 | 0.043921 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547392 ave 547392 max 547392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547392 Ave neighs/atom = 136.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23986641754, Press = 0.922589345194283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1156000 -9095.1133 -9095.1133 -9253.3761 -9253.3761 306.17004 306.17004 95640.366 95640.366 1081.1018 1081.1018 1157000 -9088.5638 -9088.5638 -9251.3347 -9251.3347 314.89143 314.89143 95732.868 95732.868 -1635.8317 -1635.8317 Loop time of 19.5628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.346 | 19.346 | 19.346 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547988 ave 547988 max 547988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547988 Ave neighs/atom = 136.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240837173072, Press = 0.954040115503142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1157000 -9088.5638 -9088.5638 -9251.3347 -9251.3347 314.89143 314.89143 95732.868 95732.868 -1635.8317 -1635.8317 1158000 -9093.5709 -9093.5709 -9254.7111 -9254.7111 311.73661 311.73661 95630.322 95630.322 1467.167 1467.167 Loop time of 19.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.363 hours/ns, 51.799 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.091 | 19.091 | 19.091 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547318 ave 547318 max 547318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547318 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240296305115, Press = 0.922468107456457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1158000 -9093.5709 -9093.5709 -9254.7111 -9254.7111 311.73661 311.73661 95630.322 95630.322 1467.167 1467.167 1159000 -9082.8001 -9082.8001 -9249.5604 -9249.5604 322.60916 322.60916 95761.111 95761.111 -633.48558 -633.48558 Loop time of 19.9289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.335 ns/day, 5.536 hours/ns, 50.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.71 | 19.71 | 19.71 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044666 | 0.044666 | 0.044666 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.78 Other | | 0.01967 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548020 ave 548020 max 548020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548020 Ave neighs/atom = 137.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240849813017, Press = 0.927944082029544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1159000 -9082.8001 -9082.8001 -9249.5604 -9249.5604 322.60916 322.60916 95761.111 95761.111 -633.48558 -633.48558 1160000 -9092.446 -9092.446 -9252.2905 -9252.2905 309.23016 309.23016 95693.544 95693.544 2595.6067 2595.6067 Loop time of 19.5709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044279 | 0.044279 | 0.044279 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.78 Other | | 0.01939 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547370 ave 547370 max 547370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547370 Ave neighs/atom = 136.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242471152514, Press = 0.946093735705513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1160000 -9092.446 -9092.446 -9252.2905 -9252.2905 309.23016 309.23016 95693.544 95693.544 2595.6067 2595.6067 1161000 -9086.7249 -9086.7249 -9250.6866 -9250.6866 317.19497 317.19497 95592.161 95592.161 206.98546 206.98546 Loop time of 20.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044464 | 0.044464 | 0.044464 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 0.78 Other | | 0.01941 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547508 ave 547508 max 547508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547508 Ave neighs/atom = 136.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242888288312, Press = 0.926142738911829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1161000 -9086.7249 -9086.7249 -9250.6866 -9250.6866 317.19497 317.19497 95592.161 95592.161 206.98546 206.98546 1162000 -9091.1963 -9091.1963 -9253.8124 -9253.8124 314.59205 314.59205 95684.854 95684.854 685.68475 685.68475 Loop time of 19.3976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 98.82 Neigh | 0.013148 | 0.013148 | 0.013148 | 0.0 | 0.07 Comm | 0.044142 | 0.044142 | 0.044142 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547576 ave 547576 max 547576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547576 Ave neighs/atom = 136.894 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24529787098, Press = 0.925226914580193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1162000 -9091.1963 -9091.1963 -9253.8124 -9253.8124 314.59205 314.59205 95684.854 95684.854 685.68475 685.68475 1163000 -9086.6621 -9086.6621 -9249.2942 -9249.2942 314.62281 314.62281 95636.913 95636.913 3474.1705 3474.1705 Loop time of 20.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.577 hours/ns, 49.810 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.843 | 19.843 | 19.843 | 0.0 | 98.84 Neigh | 0.01364 | 0.01364 | 0.01364 | 0.0 | 0.07 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.77 Other | | 0.01962 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548356 ave 548356 max 548356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548356 Ave neighs/atom = 137.089 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.245346266624, Press = 0.937546170842715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1163000 -9086.6621 -9086.6621 -9249.2942 -9249.2942 314.62281 314.62281 95636.913 95636.913 3474.1705 3474.1705 1164000 -9095.3319 -9095.3319 -9256.6687 -9256.6687 312.11699 312.11699 95749.157 95749.157 -1093.2403 -1093.2403 Loop time of 19.771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044817 | 0.044817 | 0.044817 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 0.78 Other | | 0.01959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547776 ave 547776 max 547776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547776 Ave neighs/atom = 136.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245787528055, Press = 0.913245135952559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1164000 -9095.3319 -9095.3319 -9256.6687 -9256.6687 312.11699 312.11699 95749.157 95749.157 -1093.2403 -1093.2403 1165000 -9090.5634 -9090.5634 -9254.1734 -9254.1734 316.51465 316.51465 95617.989 95617.989 1893.5774 1893.5774 Loop time of 19.8368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.356 ns/day, 5.510 hours/ns, 50.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.618 | 19.618 | 19.618 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044563 | 0.044563 | 0.044563 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.78 Other | | 0.01967 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547372 ave 547372 max 547372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547372 Ave neighs/atom = 136.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244982392173, Press = 0.943721043391687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1165000 -9090.5634 -9090.5634 -9254.1734 -9254.1734 316.51465 316.51465 95617.989 95617.989 1893.5774 1893.5774 1166000 -9088.2323 -9088.2323 -9252.2591 -9252.2591 317.32091 317.32091 95693.186 95693.186 1460.238 1460.238 Loop time of 19.9242 on 1 procs for 1000 steps with 4000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.69 | 19.69 | 19.69 | 0.0 | 98.82 Neigh | 0.013103 | 0.013103 | 0.013103 | 0.0 | 0.07 Comm | 0.044761 | 0.044761 | 0.044761 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.79 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547964 ave 547964 max 547964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547964 Ave neighs/atom = 136.991 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243628522965, Press = 0.907221137708375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1166000 -9088.2323 -9088.2323 -9252.2591 -9252.2591 317.32091 317.32091 95693.186 95693.186 1460.238 1460.238 1167000 -9100.7497 -9100.7497 -9257.7111 -9257.7111 303.65246 303.65246 95638.641 95638.641 -781.89495 -781.89495 Loop time of 20.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.611 hours/ns, 49.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.978 | 19.978 | 19.978 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045368 | 0.045368 | 0.045368 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.77 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547530 ave 547530 max 547530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547530 Ave neighs/atom = 136.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242564793877, Press = 0.938543946043175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1167000 -9100.7497 -9100.7497 -9257.7111 -9257.7111 303.65246 303.65246 95638.641 95638.641 -781.89495 -781.89495 1168000 -9089.1189 -9089.1189 -9252.4728 -9252.4728 316.01904 316.01904 95666.628 95666.628 187.63116 187.63116 Loop time of 19.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.83 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.07 Comm | 0.044137 | 0.044137 | 0.044137 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7088 ave 7088 max 7088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547442 ave 547442 max 547442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547442 Ave neighs/atom = 136.861 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241314415897, Press = 0.923448860537042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1168000 -9089.1189 -9089.1189 -9252.4728 -9252.4728 316.01904 316.01904 95666.628 95666.628 187.63116 187.63116 1169000 -9091.5002 -9091.5002 -9252.2139 -9252.2139 310.91161 310.91161 95667.593 95667.593 2691.8209 2691.8209 Loop time of 19.6734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.456 | 19.456 | 19.456 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044501 | 0.044501 | 0.044501 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547772 ave 547772 max 547772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547772 Ave neighs/atom = 136.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241348146329, Press = 0.92130272143382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1169000 -9091.5002 -9091.5002 -9252.2139 -9252.2139 310.91161 310.91161 95667.593 95667.593 2691.8209 2691.8209 1170000 -9090.7721 -9090.7721 -9253.1361 -9253.1361 314.10422 314.10422 95715.013 95715.013 -376.75729 -376.75729 Loop time of 19.6376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.455 hours/ns, 50.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.42 | 19.42 | 19.42 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044098 | 0.044098 | 0.044098 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.78 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547890 ave 547890 max 547890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547890 Ave neighs/atom = 136.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240341940897, Press = 0.920425615499304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1170000 -9090.7721 -9090.7721 -9253.1361 -9253.1361 314.10422 314.10422 95715.013 95715.013 -376.75729 -376.75729 1171000 -9091.9099 -9091.9099 -9252.9165 -9252.9165 311.47823 311.47823 95730.927 95730.927 133.40835 133.40835 Loop time of 19.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.694 | 19.694 | 19.694 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547630 ave 547630 max 547630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547630 Ave neighs/atom = 136.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238427448432, Press = 0.916629722629032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1171000 -9091.9099 -9091.9099 -9252.9165 -9252.9165 311.47823 311.47823 95730.927 95730.927 133.40835 133.40835 1172000 -9091.177 -9091.177 -9253.7247 -9253.7247 314.45949 314.45949 95808.473 95808.473 -3137.8553 -3137.8553 Loop time of 19.907 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.689 | 19.689 | 19.689 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547292 ave 547292 max 547292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547292 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237782203515, Press = 0.903898838701547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1172000 -9091.177 -9091.177 -9253.7247 -9253.7247 314.45949 314.45949 95808.473 95808.473 -3137.8553 -3137.8553 1173000 -9088.3463 -9088.3463 -9252.0704 -9252.0704 316.7354 316.7354 95667.022 95667.022 83.051199 83.051199 Loop time of 20.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 98.81 Neigh | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.09 Comm | 0.045044 | 0.045044 | 0.045044 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15533 | 0.15533 | 0.15533 | 0.0 | 0.77 Other | | 0.0208 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548204 ave 548204 max 548204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548204 Ave neighs/atom = 137.051 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237095957921, Press = 0.899933058585742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1173000 -9088.3463 -9088.3463 -9252.0704 -9252.0704 316.7354 316.7354 95667.022 95667.022 83.051199 83.051199 1174000 -9096.1195 -9096.1195 -9257.675 -9257.675 312.54004 312.54004 95690.781 95690.781 1425.4993 1425.4993 Loop time of 20.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.307 ns/day, 5.572 hours/ns, 49.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.821 | 19.821 | 19.821 | 0.0 | 98.81 Neigh | 0.017774 | 0.017774 | 0.017774 | 0.0 | 0.09 Comm | 0.045216 | 0.045216 | 0.045216 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547412 ave 547412 max 547412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547412 Ave neighs/atom = 136.853 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237107552315, Press = 0.904136260496548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1174000 -9096.1195 -9096.1195 -9257.675 -9257.675 312.54004 312.54004 95690.781 95690.781 1425.4993 1425.4993 1175000 -9095.3375 -9095.3375 -9255.8314 -9255.8314 310.48637 310.48637 95787.225 95787.225 630.84283 630.84283 Loop time of 19.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043809 | 0.043809 | 0.043809 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547682 ave 547682 max 547682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547682 Ave neighs/atom = 136.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235976823592, Press = 0.927657021436767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1175000 -9095.3375 -9095.3375 -9255.8314 -9255.8314 310.48637 310.48637 95787.225 95787.225 630.84283 630.84283 1176000 -9092.1446 -9092.1446 -9253.9271 -9253.9271 312.97919 312.97919 95773.165 95773.165 -2849.3737 -2849.3737 Loop time of 19.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.625 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.536 | 19.536 | 19.536 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044094 | 0.044094 | 0.044094 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547112 ave 547112 max 547112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547112 Ave neighs/atom = 136.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235555186847, Press = 0.895190654280809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1176000 -9092.1446 -9092.1446 -9253.9271 -9253.9271 312.97919 312.97919 95773.165 95773.165 -2849.3737 -2849.3737 1177000 -9094.7526 -9094.7526 -9255.3633 -9255.3633 310.71229 310.71229 95673.87 95673.87 904.04766 904.04766 Loop time of 19.9014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547198 ave 547198 max 547198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547198 Ave neighs/atom = 136.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234394872853, Press = 0.917230329666756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1177000 -9094.7526 -9094.7526 -9255.3633 -9255.3633 310.71229 310.71229 95673.87 95673.87 904.04766 904.04766 1178000 -9088.1347 -9088.1347 -9254.0697 -9254.0697 321.01258 321.01258 95724.598 95724.598 -495.61998 -495.61998 Loop time of 20.1321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.913 | 19.913 | 19.913 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547828 ave 547828 max 547828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547828 Ave neighs/atom = 136.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23503926903, Press = 0.910622754640171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1178000 -9088.1347 -9088.1347 -9254.0697 -9254.0697 321.01258 321.01258 95724.598 95724.598 -495.61998 -495.61998 1179000 -9094.7069 -9094.7069 -9253.0124 -9253.0124 306.25272 306.25272 95792.431 95792.431 -69.639918 -69.639918 Loop time of 19.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044405 | 0.044405 | 0.044405 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15211 | 0.15211 | 0.15211 | 0.0 | 0.79 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547480 ave 547480 max 547480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547480 Ave neighs/atom = 136.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235226783366, Press = 0.937777292697061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1179000 -9094.7069 -9094.7069 -9253.0124 -9253.0124 306.25272 306.25272 95792.431 95792.431 -69.639918 -69.639918 1180000 -9088.198 -9088.198 -9252.3181 -9252.3181 317.50161 317.50161 95699.487 95699.487 1135.4209 1135.4209 Loop time of 19.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.354 ns/day, 5.512 hours/ns, 50.397 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.625 | 19.625 | 19.625 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044667 | 0.044667 | 0.044667 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.77 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547062 ave 547062 max 547062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547062 Ave neighs/atom = 136.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237328260011, Press = 0.889843287457092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1180000 -9088.198 -9088.198 -9252.3181 -9252.3181 317.50161 317.50161 95699.487 95699.487 1135.4209 1135.4209 1181000 -9091.9313 -9091.9313 -9253.1516 -9253.1516 311.89168 311.89168 95705.918 95705.918 -2037.0644 -2037.0644 Loop time of 19.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.299 | 19.299 | 19.299 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044549 | 0.044549 | 0.044549 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.79 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547574 ave 547574 max 547574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547574 Ave neighs/atom = 136.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237683200852, Press = 0.919342239250232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1181000 -9091.9313 -9091.9313 -9253.1516 -9253.1516 311.89168 311.89168 95705.918 95705.918 -2037.0644 -2037.0644 1182000 -9086.9186 -9086.9186 -9252.1738 -9252.1738 319.69722 319.69722 95725.111 95725.111 -1416.8653 -1416.8653 Loop time of 19.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.78 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547518 ave 547518 max 547518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547518 Ave neighs/atom = 136.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239251120255, Press = 0.906521405342219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1182000 -9086.9186 -9086.9186 -9252.1738 -9252.1738 319.69722 319.69722 95725.111 95725.111 -1416.8653 -1416.8653 1183000 -9091.0526 -9091.0526 -9251.7947 -9251.7947 310.96659 310.96659 95733.626 95733.626 332.44264 332.44264 Loop time of 19.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.414 | 19.414 | 19.414 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044533 | 0.044533 | 0.044533 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15358 | 0.15358 | 0.15358 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547624 ave 547624 max 547624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547624 Ave neighs/atom = 136.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238733771603, Press = 0.930862495313438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1183000 -9091.0526 -9091.0526 -9251.7947 -9251.7947 310.96659 310.96659 95733.626 95733.626 332.44264 332.44264 1184000 -9088.7976 -9088.7976 -9250.7051 -9250.7051 313.2211 313.2211 95673.744 95673.744 1932.3675 1932.3675 Loop time of 20.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.791 | 19.791 | 19.791 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044895 | 0.044895 | 0.044895 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547186 ave 547186 max 547186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547186 Ave neighs/atom = 136.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238716244294, Press = 0.911960578637737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1184000 -9088.7976 -9088.7976 -9250.7051 -9250.7051 313.2211 313.2211 95673.744 95673.744 1932.3675 1932.3675 1185000 -9094.0227 -9094.0227 -9256.0352 -9256.0352 313.42417 313.42417 95700.377 95700.377 629.04078 629.04078 Loop time of 20.0073 on 1 procs for 1000 steps with 4000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044643 | 0.044643 | 0.044643 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1565 | 0.1565 | 0.1565 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547560 ave 547560 max 547560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547560 Ave neighs/atom = 136.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237855765445, Press = 0.919825775181571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1185000 -9094.0227 -9094.0227 -9256.0352 -9256.0352 313.42417 313.42417 95700.377 95700.377 629.04078 629.04078 1186000 -9090.5691 -9090.5691 -9251.25 -9251.25 310.84808 310.84808 95740.843 95740.843 123.24987 123.24987 Loop time of 19.0888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.874 | 18.874 | 18.874 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043923 | 0.043923 | 0.043923 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547600 ave 547600 max 547600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547600 Ave neighs/atom = 136.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236956227755, Press = 0.911682094021935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1186000 -9090.5691 -9090.5691 -9251.25 -9251.25 310.84808 310.84808 95740.843 95740.843 123.24987 123.24987 1187000 -9099.1866 -9099.1866 -9257.6453 -9257.6453 306.54899 306.54899 95770.299 95770.299 -3365.429 -3365.429 Loop time of 20.0002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 50.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045494 | 0.045494 | 0.045494 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.77 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547540 ave 547540 max 547540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547540 Ave neighs/atom = 136.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235200644779, Press = 0.895058663635638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1187000 -9099.1866 -9099.1866 -9257.6453 -9257.6453 306.54899 306.54899 95770.299 95770.299 -3365.429 -3365.429 1188000 -9092.2831 -9092.2831 -9253.9866 -9253.9866 312.82641 312.82641 95749.1 95749.1 -1799.4714 -1799.4714 Loop time of 19.6257 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.408 | 19.408 | 19.408 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044696 | 0.044696 | 0.044696 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15338 | 0.15338 | 0.15338 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547312 ave 547312 max 547312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547312 Ave neighs/atom = 136.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234399857225, Press = 0.884707187295562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1188000 -9092.2831 -9092.2831 -9253.9866 -9253.9866 312.82641 312.82641 95749.1 95749.1 -1799.4714 -1799.4714 1189000 -9092.4875 -9092.4875 -9254.3746 -9254.3746 313.18154 313.18154 95734.705 95734.705 5.6569882 5.6569882 Loop time of 19.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.315 | 19.315 | 19.315 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547320 ave 547320 max 547320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547320 Ave neighs/atom = 136.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233082201328, Press = 0.901935109867276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1189000 -9092.4875 -9092.4875 -9254.3746 -9254.3746 313.18154 313.18154 95734.705 95734.705 5.6569882 5.6569882 1190000 -9092.7329 -9092.7329 -9252.5788 -9252.5788 309.23281 309.23281 95677.952 95677.952 2406.0497 2406.0497 Loop time of 19.8058 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.587 | 19.587 | 19.587 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044437 | 0.044437 | 0.044437 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15526 | 0.15526 | 0.15526 | 0.0 | 0.78 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547076 ave 547076 max 547076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547076 Ave neighs/atom = 136.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233809634296, Press = 0.917306428127619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1190000 -9092.7329 -9092.7329 -9252.5788 -9252.5788 309.23281 309.23281 95677.952 95677.952 2406.0497 2406.0497 1191000 -9093.1508 -9093.1508 -9254.3269 -9254.3269 311.80616 311.80616 95737.207 95737.207 557.92287 557.92287 Loop time of 19.8664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044683 | 0.044683 | 0.044683 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.78 Other | | 0.01953 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547776 ave 547776 max 547776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547776 Ave neighs/atom = 136.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23299040998, Press = 0.899964971478424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1191000 -9093.1508 -9093.1508 -9254.3269 -9254.3269 311.80616 311.80616 95737.207 95737.207 557.92287 557.92287 1192000 -9087.9118 -9087.9118 -9252.1695 -9252.1695 317.76766 317.76766 95725.535 95725.535 -428.03621 -428.03621 Loop time of 19.6328 on 1 procs for 1000 steps with 4000 atoms Performance: 4.401 ns/day, 5.454 hours/ns, 50.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.399 | 19.399 | 19.399 | 0.0 | 98.81 Neigh | 0.016722 | 0.016722 | 0.016722 | 0.0 | 0.09 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547942 ave 547942 max 547942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547942 Ave neighs/atom = 136.986 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234522622809, Press = 0.897337107092933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1192000 -9087.9118 -9087.9118 -9252.1695 -9252.1695 317.76766 317.76766 95725.535 95725.535 -428.03621 -428.03621 1193000 -9093.9424 -9093.9424 -9255.3033 -9255.3033 312.16364 312.16364 95752.638 95752.638 -642.51365 -642.51365 Loop time of 19.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.500 hours/ns, 50.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.583 | 19.583 | 19.583 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044702 | 0.044702 | 0.044702 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547474 ave 547474 max 547474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547474 Ave neighs/atom = 136.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236039930537, Press = 0.908952450866604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1193000 -9093.9424 -9093.9424 -9255.3033 -9255.3033 312.16364 312.16364 95752.638 95752.638 -642.51365 -642.51365 1194000 -9090.5324 -9090.5324 -9256.1411 -9256.1411 320.38128 320.38128 95749.966 95749.966 -248.23298 -248.23298 Loop time of 19.6978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.767 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.48 | 19.48 | 19.48 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044219 | 0.044219 | 0.044219 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 0.78 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547206 ave 547206 max 547206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547206 Ave neighs/atom = 136.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235838158298, Press = 0.875755972284663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1194000 -9090.5324 -9090.5324 -9256.1411 -9256.1411 320.38128 320.38128 95749.966 95749.966 -248.23298 -248.23298 1195000 -9092.312 -9092.312 -9253.4576 -9253.4576 311.74708 311.74708 95730.542 95730.542 830.8277 830.8277 Loop time of 19.3296 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.78 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547216 ave 547216 max 547216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547216 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237492286309, Press = 0.906557724620485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1195000 -9092.312 -9092.312 -9253.4576 -9253.4576 311.74708 311.74708 95730.542 95730.542 830.8277 830.8277 1196000 -9094.813 -9094.813 -9253.5208 -9253.5208 307.03098 307.03098 95694.745 95694.745 -407.31331 -407.31331 Loop time of 20.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 4.315 ns/day, 5.562 hours/ns, 49.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.804 | 19.804 | 19.804 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044884 | 0.044884 | 0.044884 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.78 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547398 ave 547398 max 547398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547398 Ave neighs/atom = 136.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236652654979, Press = 0.884476875870239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1196000 -9094.813 -9094.813 -9253.5208 -9253.5208 307.03098 307.03098 95694.745 95694.745 -407.31331 -407.31331 1197000 -9092.2425 -9092.2425 -9255.637 -9255.637 316.09779 316.09779 95784.765 95784.765 -3540.3912 -3540.3912 Loop time of 19.748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04433 | 0.04433 | 0.04433 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547758 ave 547758 max 547758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547758 Ave neighs/atom = 136.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237574393059, Press = 0.884395548330159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1197000 -9092.2425 -9092.2425 -9255.637 -9255.637 316.09779 316.09779 95784.765 95784.765 -3540.3912 -3540.3912 1198000 -9098.2758 -9098.2758 -9256.8878 -9256.8878 306.84552 306.84552 95662.506 95662.506 2391.5441 2391.5441 Loop time of 20.086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044765 | 0.044765 | 0.044765 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546966 ave 546966 max 546966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546966 Ave neighs/atom = 136.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236165849805, Press = 0.883699704208103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1198000 -9098.2758 -9098.2758 -9256.8878 -9256.8878 306.84552 306.84552 95662.506 95662.506 2391.5441 2391.5441 1199000 -9089.1754 -9089.1754 -9252.0941 -9252.0941 315.17733 315.17733 95721.767 95721.767 -1492.0387 -1492.0387 Loop time of 19.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.555 | 19.555 | 19.555 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044467 | 0.044467 | 0.044467 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.78 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548082 ave 548082 max 548082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548082 Ave neighs/atom = 137.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235951496684, Press = 0.92472695208932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1199000 -9089.1754 -9089.1754 -9252.0941 -9252.0941 315.17733 315.17733 95721.767 95721.767 -1492.0387 -1492.0387 1200000 -9093.4284 -9093.4284 -9252.8694 -9252.8694 308.44947 308.44947 95720.686 95720.686 -1262.8256 -1262.8256 Loop time of 20.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.923 | 19.923 | 19.923 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044762 | 0.044762 | 0.044762 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 0.77 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547486 ave 547486 max 547486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547486 Ave neighs/atom = 136.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236314530331, Press = 0.8803663704221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1200000 -9093.4284 -9093.4284 -9252.8694 -9252.8694 308.44947 308.44947 95720.686 95720.686 -1262.8256 -1262.8256 1201000 -9089.4912 -9089.4912 -9254.5638 -9254.5638 319.34428 319.34428 95782.406 95782.406 1649.6795 1649.6795 Loop time of 19.69 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.473 | 19.473 | 19.473 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044275 | 0.044275 | 0.044275 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.78 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547542 ave 547542 max 547542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547542 Ave neighs/atom = 136.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237938024145, Press = 0.912256554623301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1201000 -9089.4912 -9089.4912 -9254.5638 -9254.5638 319.34428 319.34428 95782.406 95782.406 1649.6795 1649.6795 1202000 -9092.9715 -9092.9715 -9258.6668 -9258.6668 320.54878 320.54878 95776.687 95776.687 -640.17342 -640.17342 Loop time of 19.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.522 hours/ns, 50.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044403 | 0.044403 | 0.044403 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.77 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547000 ave 547000 max 547000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547000 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236849390634, Press = 0.899940803498502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1202000 -9092.9715 -9092.9715 -9258.6668 -9258.6668 320.54878 320.54878 95776.687 95776.687 -640.17342 -640.17342 1203000 -9096.5883 -9096.5883 -9253.1468 -9253.1468 302.87317 302.87317 95758.112 95758.112 -2570.5263 -2570.5263 Loop time of 20.001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.320 ns/day, 5.556 hours/ns, 49.997 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.781 | 19.781 | 19.781 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044699 | 0.044699 | 0.044699 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15545 | 0.15545 | 0.15545 | 0.0 | 0.78 Other | | 0.01951 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547200 ave 547200 max 547200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547200 Ave neighs/atom = 136.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236225187167, Press = 0.886436460477502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1203000 -9096.5883 -9096.5883 -9253.1468 -9253.1468 302.87317 302.87317 95758.112 95758.112 -2570.5263 -2570.5263 1204000 -9093.2281 -9093.2281 -9253.6452 -9253.6452 310.33774 310.33774 95754.608 95754.608 163.28166 163.28166 Loop time of 19.385 on 1 procs for 1000 steps with 4000 atoms Performance: 4.457 ns/day, 5.385 hours/ns, 51.586 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044138 | 0.044138 | 0.044138 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547250 ave 547250 max 547250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547250 Ave neighs/atom = 136.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234901639635, Press = 0.896140531559109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1204000 -9093.2281 -9093.2281 -9253.6452 -9253.6452 310.33774 310.33774 95754.608 95754.608 163.28166 163.28166 1205000 -9089.4975 -9089.4975 -9253.6746 -9253.6746 317.6116 317.6116 95819.04 95819.04 -1193.589 -1193.589 Loop time of 19.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.484 hours/ns, 50.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.524 | 19.524 | 19.524 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044411 | 0.044411 | 0.044411 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547348 ave 547348 max 547348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547348 Ave neighs/atom = 136.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233509246206, Press = 0.875201820911823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1205000 -9089.4975 -9089.4975 -9253.6746 -9253.6746 317.6116 317.6116 95819.04 95819.04 -1193.589 -1193.589 1206000 -9092.1787 -9092.1787 -9253.6376 -9253.6376 312.35322 312.35322 95838.292 95838.292 -3030.7042 -3030.7042 Loop time of 19.4906 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044183 | 0.044183 | 0.044183 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.78 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546924 ave 546924 max 546924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546924 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233573237473, Press = 0.866849140830724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1206000 -9092.1787 -9092.1787 -9253.6376 -9253.6376 312.35322 312.35322 95838.292 95838.292 -3030.7042 -3030.7042 1207000 -9092.4414 -9092.4414 -9255.6398 -9255.6398 315.71849 315.71849 95729.451 95729.451 -523.13079 -523.13079 Loop time of 20.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.540 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.966 | 19.966 | 19.966 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044934 | 0.044934 | 0.044934 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.77 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546662 ave 546662 max 546662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546662 Ave neighs/atom = 136.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235264207385, Press = 0.877826191542084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1207000 -9092.4414 -9092.4414 -9255.6398 -9255.6398 315.71849 315.71849 95729.451 95729.451 -523.13079 -523.13079 1208000 -9091.5465 -9091.5465 -9251.5881 -9251.5881 309.61135 309.61135 95767.036 95767.036 -1411.3957 -1411.3957 Loop time of 19.8302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.613 | 19.613 | 19.613 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547550 ave 547550 max 547550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547550 Ave neighs/atom = 136.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235955770496, Press = 0.895482737570326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1208000 -9091.5465 -9091.5465 -9251.5881 -9251.5881 309.61135 309.61135 95767.036 95767.036 -1411.3957 -1411.3957 1209000 -9092.678 -9092.678 -9255.7969 -9255.7969 315.56462 315.56462 95695.409 95695.409 -980.8356 -980.8356 Loop time of 19.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.415 hours/ns, 51.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.78 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547368 ave 547368 max 547368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547368 Ave neighs/atom = 136.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237981173739, Press = 0.863931352101794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1209000 -9092.678 -9092.678 -9255.7969 -9255.7969 315.56462 315.56462 95695.409 95695.409 -980.8356 -980.8356 1210000 -9092.1501 -9092.1501 -9256.6507 -9256.6507 318.23758 318.23758 95752.465 95752.465 717.18339 717.18339 Loop time of 20.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.293 ns/day, 5.591 hours/ns, 49.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.906 | 19.906 | 19.906 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045159 | 0.045159 | 0.045159 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.77 Other | | 0.01966 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547832 ave 547832 max 547832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547832 Ave neighs/atom = 136.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238440748665, Press = 0.889397959728099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1210000 -9092.1501 -9092.1501 -9256.6507 -9256.6507 318.23758 318.23758 95752.465 95752.465 717.18339 717.18339 1211000 -9092.1205 -9092.1205 -9255.1504 -9255.1504 315.39231 315.39231 95812.136 95812.136 -716.24349 -716.24349 Loop time of 19.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.529 hours/ns, 50.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044307 | 0.044307 | 0.044307 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15466 | 0.15466 | 0.15466 | 0.0 | 0.78 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547374 ave 547374 max 547374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547374 Ave neighs/atom = 136.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237967653466, Press = 0.876723977439143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1211000 -9092.1205 -9092.1205 -9255.1504 -9255.1504 315.39231 315.39231 95812.136 95812.136 -716.24349 -716.24349 1212000 -9096.2064 -9096.2064 -9254.7554 -9254.7554 306.72373 306.72373 95690.324 95690.324 1609.6715 1609.6715 Loop time of 20.267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.341 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.046 | 20.046 | 20.046 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045002 | 0.045002 | 0.045002 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.77 Other | | 0.01976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546966 ave 546966 max 546966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546966 Ave neighs/atom = 136.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237514919421, Press = 0.90339791761394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1212000 -9096.2064 -9096.2064 -9254.7554 -9254.7554 306.72373 306.72373 95690.324 95690.324 1609.6715 1609.6715 1213000 -9092.6118 -9092.6118 -9254.7367 -9254.7367 313.64158 313.64158 95711.015 95711.015 285.05831 285.05831 Loop time of 19.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.689 | 19.689 | 19.689 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044424 | 0.044424 | 0.044424 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.77 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547880 ave 547880 max 547880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547880 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237470272741, Press = 0.87661837795236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1213000 -9092.6118 -9092.6118 -9254.7367 -9254.7367 313.64158 313.64158 95711.015 95711.015 285.05831 285.05831 1214000 -9091.6613 -9091.6613 -9254.8935 -9254.8935 315.78378 315.78378 95669.863 95669.863 4427.5685 4427.5685 Loop time of 19.1152 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.79 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547774 ave 547774 max 547774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547774 Ave neighs/atom = 136.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235852270381, Press = 0.888615656485697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1214000 -9091.6613 -9091.6613 -9254.8935 -9254.8935 315.78378 315.78378 95669.863 95669.863 4427.5685 4427.5685 1215000 -9097.2832 -9097.2832 -9258.3454 -9258.3454 311.58558 311.58558 95710.233 95710.233 -315.05413 -315.05413 Loop time of 19.7094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 98.80 Neigh | 0.018537 | 0.018537 | 0.018537 | 0.0 | 0.09 Comm | 0.04446 | 0.04446 | 0.04446 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15329 | 0.15329 | 0.15329 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547394 ave 547394 max 547394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547394 Ave neighs/atom = 136.849 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234717464849, Press = 0.89399558232265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1215000 -9097.2832 -9097.2832 -9258.3454 -9258.3454 311.58558 311.58558 95710.233 95710.233 -315.05413 -315.05413 1216000 -9088.1691 -9088.1691 -9254.4949 -9254.4949 321.76866 321.76866 95731.087 95731.087 402.22807 402.22807 Loop time of 19.4404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.400 hours/ns, 51.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 19.206 | 19.206 | 0.0 | 98.79 Neigh | 0.018389 | 0.018389 | 0.018389 | 0.0 | 0.09 Comm | 0.044278 | 0.044278 | 0.044278 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547158 ave 547158 max 547158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547158 Ave neighs/atom = 136.79 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23556847624, Press = 0.89033109942162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1216000 -9088.1691 -9088.1691 -9254.4949 -9254.4949 321.76866 321.76866 95731.087 95731.087 402.22807 402.22807 1217000 -9096.0048 -9096.0048 -9253.8442 -9253.8442 305.35112 305.35112 95745.145 95745.145 -184.57059 -184.57059 Loop time of 19.1734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.959 | 18.959 | 18.959 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043568 | 0.043568 | 0.043568 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547658 ave 547658 max 547658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547658 Ave neighs/atom = 136.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234923278293, Press = 0.877480728685333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1217000 -9096.0048 -9096.0048 -9253.8442 -9253.8442 305.35112 305.35112 95745.145 95745.145 -184.57059 -184.57059 1218000 -9097.1247 -9097.1247 -9257.6321 -9257.6321 310.51245 310.51245 95738.78 95738.78 383.18866 383.18866 Loop time of 19.8476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.384 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15421 | 0.15421 | 0.15421 | 0.0 | 0.78 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547494 ave 547494 max 547494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547494 Ave neighs/atom = 136.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232656652298, Press = 0.893258048204339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1218000 -9097.1247 -9097.1247 -9257.6321 -9257.6321 310.51245 310.51245 95738.78 95738.78 383.18866 383.18866 1219000 -9089.5859 -9089.5859 -9254.3856 -9254.3856 318.81617 318.81617 95685.884 95685.884 889.45574 889.45574 Loop time of 19.5374 on 1 procs for 1000 steps with 4000 atoms Performance: 4.422 ns/day, 5.427 hours/ns, 51.184 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.322 | 19.322 | 19.322 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15251 | 0.15251 | 0.15251 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547514 ave 547514 max 547514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547514 Ave neighs/atom = 136.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232282791887, Press = 0.886863550079105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1219000 -9089.5859 -9089.5859 -9254.3856 -9254.3856 318.81617 318.81617 95685.884 95685.884 889.45574 889.45574 1220000 -9100.9368 -9100.9368 -9258.8382 -9258.8382 305.47096 305.47096 95699.743 95699.743 270.93947 270.93947 Loop time of 19.6079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 51.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.391 | 19.391 | 19.391 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044207 | 0.044207 | 0.044207 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548216 ave 548216 max 548216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548216 Ave neighs/atom = 137.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230874374996, Press = 0.887562890293922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1220000 -9100.9368 -9100.9368 -9258.8382 -9258.8382 305.47096 305.47096 95699.743 95699.743 270.93947 270.93947 1221000 -9092.0379 -9092.0379 -9257.3028 -9257.3028 319.71613 319.71613 95728.203 95728.203 -1325.3906 -1325.3906 Loop time of 19.7501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.633 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.532 | 19.532 | 19.532 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044564 | 0.044564 | 0.044564 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.78 Other | | 0.01948 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547814 ave 547814 max 547814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547814 Ave neighs/atom = 136.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230194241461, Press = 0.879634395137284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1221000 -9092.0379 -9092.0379 -9257.3028 -9257.3028 319.71613 319.71613 95728.203 95728.203 -1325.3906 -1325.3906 1222000 -9098.7881 -9098.7881 -9259.5849 -9259.5849 311.0722 311.0722 95739.869 95739.869 1320.7038 1320.7038 Loop time of 19.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.404 ns/day, 5.450 hours/ns, 50.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.403 | 19.403 | 19.403 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044168 | 0.044168 | 0.044168 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.78 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547564 ave 547564 max 547564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547564 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228701113885, Press = 0.891855102159248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1222000 -9098.7881 -9098.7881 -9259.5849 -9259.5849 311.0722 311.0722 95739.869 95739.869 1320.7038 1320.7038 1223000 -9095.0647 -9095.0647 -9257.1235 -9257.1235 313.5137 313.5137 95700.064 95700.064 1668.4305 1668.4305 Loop time of 19.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.514 hours/ns, 50.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.631 | 19.631 | 19.631 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044457 | 0.044457 | 0.044457 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 0.78 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547516 ave 547516 max 547516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547516 Ave neighs/atom = 136.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228719308824, Press = 0.889384166769075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1223000 -9095.0647 -9095.0647 -9257.1235 -9257.1235 313.5137 313.5137 95700.064 95700.064 1668.4305 1668.4305 1224000 -9088.3973 -9088.3973 -9253.6951 -9253.6951 319.77993 319.77993 95740.693 95740.693 321.93026 321.93026 Loop time of 19.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.464 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044438 | 0.044438 | 0.044438 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547958 ave 547958 max 547958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547958 Ave neighs/atom = 136.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229448713427, Press = 0.898964140584177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1224000 -9088.3973 -9088.3973 -9253.6951 -9253.6951 319.77993 319.77993 95740.693 95740.693 321.93026 321.93026 1225000 -9093.2941 -9093.2941 -9254.9295 -9254.9295 312.69464 312.69464 95720.628 95720.628 -298.60689 -298.60689 Loop time of 19.5146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.244 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.298 | 19.298 | 19.298 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043878 | 0.043878 | 0.043878 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.78 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547524 ave 547524 max 547524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547524 Ave neighs/atom = 136.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229505184291, Press = 0.862084249482113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1225000 -9093.2941 -9093.2941 -9254.9295 -9254.9295 312.69464 312.69464 95720.628 95720.628 -298.60689 -298.60689 1226000 -9095.6577 -9095.6577 -9255.2323 -9255.2323 308.70788 308.70788 95765.987 95765.987 -3211.9019 -3211.9019 Loop time of 19.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044252 | 0.044252 | 0.044252 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547670 ave 547670 max 547670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547670 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22884515342, Press = 0.872030837626747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1226000 -9095.6577 -9095.6577 -9255.2323 -9255.2323 308.70788 308.70788 95765.987 95765.987 -3211.9019 -3211.9019 1227000 -9094.0851 -9094.0851 -9254.1561 -9254.1561 309.66812 309.66812 95724.912 95724.912 -423.21388 -423.21388 Loop time of 19.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.133 | 19.133 | 19.133 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043968 | 0.043968 | 0.043968 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 0.79 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547368 ave 547368 max 547368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547368 Ave neighs/atom = 136.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226921894837, Press = 0.89256060752733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1227000 -9094.0851 -9094.0851 -9254.1561 -9254.1561 309.66812 309.66812 95724.912 95724.912 -423.21388 -423.21388 1228000 -9095.1711 -9095.1711 -9254.4561 -9254.4561 308.14767 308.14767 95678.288 95678.288 1039.7756 1039.7756 Loop time of 19.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.496 hours/ns, 50.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.557 | 19.557 | 19.557 | 0.0 | 98.84 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 0.07 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.78 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547502 ave 547502 max 547502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547502 Ave neighs/atom = 136.875 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226657072437, Press = 0.904181356381019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1228000 -9095.1711 -9095.1711 -9254.4561 -9254.4561 308.14767 308.14767 95678.288 95678.288 1039.7756 1039.7756 1229000 -9090.2854 -9090.2854 -9252.7155 -9252.7155 314.23201 314.23201 95674.19 95674.19 -1875.7228 -1875.7228 Loop time of 20.243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.023 | 20.023 | 20.023 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044954 | 0.044954 | 0.044954 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15561 | 0.15561 | 0.15561 | 0.0 | 0.77 Other | | 0.01947 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548104 ave 548104 max 548104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548104 Ave neighs/atom = 137.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226897534424, Press = 0.866120517280994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1229000 -9090.2854 -9090.2854 -9252.7155 -9252.7155 314.23201 314.23201 95674.19 95674.19 -1875.7228 -1875.7228 1230000 -9095.1217 -9095.1217 -9252.1306 -9252.1306 303.7444 303.7444 95841.942 95841.942 -989.81824 -989.81824 Loop time of 19.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547864 ave 547864 max 547864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547864 Ave neighs/atom = 136.966 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228075108433, Press = 0.864685534345619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1230000 -9095.1217 -9095.1217 -9252.1306 -9252.1306 303.7444 303.7444 95841.942 95841.942 -989.81824 -989.81824 1231000 -9088.3623 -9088.3623 -9255.2965 -9255.2965 322.94567 322.94567 95737.92 95737.92 -85.398906 -85.398906 Loop time of 19.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044384 | 0.044384 | 0.044384 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.78 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546960 ave 546960 max 546960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546960 Ave neighs/atom = 136.74 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229374366049, Press = 0.867384778254874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1231000 -9088.3623 -9088.3623 -9255.2965 -9255.2965 322.94567 322.94567 95737.92 95737.92 -85.398906 -85.398906 1232000 -9093.8264 -9093.8264 -9255.5599 -9255.5599 312.88438 312.88438 95761.316 95761.316 -540.50623 -540.50623 Loop time of 19.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.059 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.79 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547324 ave 547324 max 547324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547324 Ave neighs/atom = 136.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229910466434, Press = 0.864164431681073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1232000 -9093.8264 -9093.8264 -9255.5599 -9255.5599 312.88438 312.88438 95761.316 95761.316 -540.50623 -540.50623 1233000 -9095.6954 -9095.6954 -9257.0473 -9257.0473 312.14605 312.14605 95715.878 95715.878 943.25081 943.25081 Loop time of 19.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.611 | 19.611 | 19.611 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 0.23 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.78 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547438 ave 547438 max 547438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547438 Ave neighs/atom = 136.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230329377155, Press = 0.856046909108342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1233000 -9095.6954 -9095.6954 -9257.0473 -9257.0473 312.14605 312.14605 95715.878 95715.878 943.25081 943.25081 1234000 -9093.1778 -9093.1778 -9254.4793 -9254.4793 312.04857 312.04857 95792.157 95792.157 1531.7882 1531.7882 Loop time of 19.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.399 ns/day, 5.456 hours/ns, 50.916 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.423 | 19.423 | 19.423 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044565 | 0.044565 | 0.044565 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547562 ave 547562 max 547562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547562 Ave neighs/atom = 136.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230481514861, Press = 0.866042019501205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1234000 -9093.1778 -9093.1778 -9254.4793 -9254.4793 312.04857 312.04857 95792.157 95792.157 1531.7882 1531.7882 1235000 -9092.7358 -9092.7358 -9256.0899 -9256.0899 316.01961 316.01961 95690.687 95690.687 1948.4218 1948.4218 Loop time of 20.5764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.355 | 20.355 | 20.355 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045156 | 0.045156 | 0.045156 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.76 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547216 ave 547216 max 547216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547216 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229377870375, Press = 0.872675805591405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1235000 -9092.7358 -9092.7358 -9256.0899 -9256.0899 316.01961 316.01961 95690.687 95690.687 1948.4218 1948.4218 1236000 -9097.3596 -9097.3596 -9255.516 -9255.516 305.96418 305.96418 95724.595 95724.595 273.97381 273.97381 Loop time of 19.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.796 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.47 | 19.47 | 19.47 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044463 | 0.044463 | 0.044463 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.78 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547966 ave 547966 max 547966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547966 Ave neighs/atom = 136.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228409251627, Press = 0.846397901972625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1236000 -9097.3596 -9097.3596 -9255.516 -9255.516 305.96418 305.96418 95724.595 95724.595 273.97381 273.97381 1237000 -9088.2957 -9088.2957 -9254.1216 -9254.1216 320.80136 320.80136 95742.596 95742.596 1063.0409 1063.0409 Loop time of 19.6453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.903 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.416 | 19.416 | 19.416 | 0.0 | 98.83 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 0.07 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.78 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547324 ave 547324 max 547324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547324 Ave neighs/atom = 136.831 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228856810854, Press = 0.884548397525969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1237000 -9088.2957 -9088.2957 -9254.1216 -9254.1216 320.80136 320.80136 95742.596 95742.596 1063.0409 1063.0409 1238000 -9096.3818 -9096.3818 -9261.1017 -9261.1017 318.66181 318.66181 95704.122 95704.122 -400.71451 -400.71451 Loop time of 19.863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044412 | 0.044412 | 0.044412 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547374 ave 547374 max 547374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547374 Ave neighs/atom = 136.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22963118464, Press = 0.865966907545903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1238000 -9096.3818 -9096.3818 -9261.1017 -9261.1017 318.66181 318.66181 95704.122 95704.122 -400.71451 -400.71451 1239000 -9095.4632 -9095.4632 -9253.2116 -9253.2116 305.17491 305.17491 95613.938 95613.938 2353.1792 2353.1792 Loop time of 20.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.681 hours/ns, 48.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.211 | 20.211 | 20.211 | 0.0 | 98.83 Neigh | 0.01815 | 0.01815 | 0.01815 | 0.0 | 0.09 Comm | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15671 | 0.15671 | 0.15671 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547764 ave 547764 max 547764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547764 Ave neighs/atom = 136.941 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229694098774, Press = 0.853456104099395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1239000 -9095.4632 -9095.4632 -9253.2116 -9253.2116 305.17491 305.17491 95613.938 95613.938 2353.1792 2353.1792 1240000 -9092.2833 -9092.2833 -9251.678 -9251.678 308.35981 308.35981 95727.083 95727.083 4565.228 4565.228 Loop time of 19.7064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.489 | 19.489 | 19.489 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04426 | 0.04426 | 0.04426 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15371 | 0.15371 | 0.15371 | 0.0 | 0.78 Other | | 0.01952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548376 ave 548376 max 548376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548376 Ave neighs/atom = 137.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228649860224, Press = 0.893889236017347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1240000 -9092.2833 -9092.2833 -9251.678 -9251.678 308.35981 308.35981 95727.083 95727.083 4565.228 4565.228 1241000 -9092.8032 -9092.8032 -9255.0496 -9255.0496 313.87675 313.87675 95681.506 95681.506 4702.2013 4702.2013 Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 98.83 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 0.06 Comm | 0.044796 | 0.044796 | 0.044796 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.78 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547502 ave 547502 max 547502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547502 Ave neighs/atom = 136.875 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227990637576, Press = 0.906040829767872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1241000 -9092.8032 -9092.8032 -9255.0496 -9255.0496 313.87675 313.87675 95681.506 95681.506 4702.2013 4702.2013 1242000 -9098.6078 -9098.6078 -9255.7365 -9255.7365 303.97602 303.97602 95716.811 95716.811 719.29291 719.29291 Loop time of 19.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.081 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.359 | 19.359 | 19.359 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04454 | 0.04454 | 0.04454 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15367 | 0.15367 | 0.15367 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547880 ave 547880 max 547880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547880 Ave neighs/atom = 136.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226229428898, Press = 0.874100029163024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1242000 -9098.6078 -9098.6078 -9255.7365 -9255.7365 303.97602 303.97602 95716.811 95716.811 719.29291 719.29291 1243000 -9096.5855 -9096.5855 -9259.3805 -9259.3805 314.93803 314.93803 95727.695 95727.695 -1308.0424 -1308.0424 Loop time of 19.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.158 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.312 | 19.312 | 19.312 | 0.0 | 98.80 Neigh | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.10 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547354 ave 547354 max 547354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547354 Ave neighs/atom = 136.839 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.2262015344, Press = 0.855695537890822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1243000 -9096.5855 -9096.5855 -9259.3805 -9259.3805 314.93803 314.93803 95727.695 95727.695 -1308.0424 -1308.0424 1244000 -9090.4418 -9090.4418 -9250.3308 -9250.3308 309.3162 309.3162 95792.361 95792.361 56.088096 56.088096 Loop time of 19.4229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.395 hours/ns, 51.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 98.79 Neigh | 0.018855 | 0.018855 | 0.018855 | 0.0 | 0.10 Comm | 0.044305 | 0.044305 | 0.044305 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.78 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547626 ave 547626 max 547626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547626 Ave neighs/atom = 136.906 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227216810154, Press = 0.834546794716254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1244000 -9090.4418 -9090.4418 -9250.3308 -9250.3308 309.3162 309.3162 95792.361 95792.361 56.088096 56.088096 1245000 -9095.5637 -9095.5637 -9255.2675 -9255.2675 308.95786 308.95786 95737.721 95737.721 522.23066 522.23066 Loop time of 19.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.511 | 19.511 | 19.511 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044508 | 0.044508 | 0.044508 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547518 ave 547518 max 547518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547518 Ave neighs/atom = 136.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22850137056, Press = 0.865305309555086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1245000 -9095.5637 -9095.5637 -9255.2675 -9255.2675 308.95786 308.95786 95737.721 95737.721 522.23066 522.23066 1246000 -9086.2654 -9086.2654 -9254.3237 -9254.3237 325.12027 325.12027 95731.049 95731.049 2009.4972 2009.4972 Loop time of 19.5783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044661 | 0.044661 | 0.044661 | 0.0 | 0.23 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.15326 | 0.15326 | 0.15326 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547466 ave 547466 max 547466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547466 Ave neighs/atom = 136.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229100305382, Press = 0.84319941443925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1246000 -9086.2654 -9086.2654 -9254.3237 -9254.3237 325.12027 325.12027 95731.049 95731.049 2009.4972 2009.4972 1247000 -9096.6332 -9096.6332 -9255.1242 -9255.1242 306.61164 306.61164 95707.679 95707.679 -1170.4488 -1170.4488 Loop time of 20.0026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.556 hours/ns, 49.993 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.783 | 19.783 | 19.783 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044616 | 0.044616 | 0.044616 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.78 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547666 ave 547666 max 547666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547666 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229662569463, Press = 0.858523004250221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1247000 -9096.6332 -9096.6332 -9255.1242 -9255.1242 306.61164 306.61164 95707.679 95707.679 -1170.4488 -1170.4488 1248000 -9091.3445 -9091.3445 -9250.8987 -9250.8987 308.66849 308.66849 95782.584 95782.584 565.59223 565.59223 Loop time of 20.1877 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.968 | 19.968 | 19.968 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15517 | 0.15517 | 0.15517 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547910 ave 547910 max 547910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547910 Ave neighs/atom = 136.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230670593202, Press = 0.856998327337302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1248000 -9091.3445 -9091.3445 -9250.8987 -9250.8987 308.66849 308.66849 95782.584 95782.584 565.59223 565.59223 1249000 -9095.1899 -9095.1899 -9255.3539 -9255.3539 309.84816 309.84816 95752.895 95752.895 165.0244 165.0244 Loop time of 19.771 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.579 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.554 | 19.554 | 19.554 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044614 | 0.044614 | 0.044614 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15317 | 0.15317 | 0.15317 | 0.0 | 0.77 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547470 ave 547470 max 547470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547470 Ave neighs/atom = 136.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231808851589, Press = 0.873702140465465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1249000 -9095.1899 -9095.1899 -9255.3539 -9255.3539 309.84816 309.84816 95752.895 95752.895 165.0244 165.0244 1250000 -9092.1933 -9092.1933 -9251.4407 -9251.4407 308.07482 308.07482 95718.932 95718.932 643.13731 643.13731 Loop time of 19.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.789 | 18.789 | 18.789 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.81 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547320 ave 547320 max 547320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547320 Ave neighs/atom = 136.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232373621032, Press = 0.842561412844458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1250000 -9092.1933 -9092.1933 -9251.4407 -9251.4407 308.07482 308.07482 95718.932 95718.932 643.13731 643.13731 1251000 -9097.9242 -9097.9242 -9258.3472 -9258.3472 310.34904 310.34904 95716.868 95716.868 -339.579 -339.579 Loop time of 20.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045476 | 0.045476 | 0.045476 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15611 | 0.15611 | 0.15611 | 0.0 | 0.77 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547646 ave 547646 max 547646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547646 Ave neighs/atom = 136.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231611722138, Press = 0.864572061141853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1251000 -9097.9242 -9097.9242 -9258.3472 -9258.3472 310.34904 310.34904 95716.868 95716.868 -339.579 -339.579 1252000 -9090.5317 -9090.5317 -9253.524 -9253.524 315.3196 315.3196 95807.773 95807.773 112.51826 112.51826 Loop time of 20.0846 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.77 Other | | 0.01944 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547836 ave 547836 max 547836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547836 Ave neighs/atom = 136.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231475208787, Press = 0.847780892238981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1252000 -9090.5317 -9090.5317 -9253.524 -9253.524 315.3196 315.3196 95807.773 95807.773 112.51826 112.51826 1253000 -9094.8169 -9094.8169 -9258.2578 -9258.2578 316.18746 316.18746 95752.439 95752.439 -1294.5575 -1294.5575 Loop time of 19.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044624 | 0.044624 | 0.044624 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.78 Other | | 0.01945 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546886 ave 546886 max 546886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546886 Ave neighs/atom = 136.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231609266156, Press = 0.865360703856606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1253000 -9094.8169 -9094.8169 -9258.2578 -9258.2578 316.18746 316.18746 95752.439 95752.439 -1294.5575 -1294.5575 1254000 -9094.0299 -9094.0299 -9255.1282 -9255.1282 311.65552 311.65552 95727.425 95727.425 -232.77814 -232.77814 Loop time of 20.2496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.014 | 20.014 | 20.014 | 0.0 | 98.84 Neigh | 0.01551 | 0.01551 | 0.01551 | 0.0 | 0.08 Comm | 0.044779 | 0.044779 | 0.044779 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.77 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547024 ave 547024 max 547024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547024 Ave neighs/atom = 136.756 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231164540938, Press = 0.855465741004167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1254000 -9094.0299 -9094.0299 -9255.1282 -9255.1282 311.65552 311.65552 95727.425 95727.425 -232.77814 -232.77814 1255000 -9096.3247 -9096.3247 -9254.902 -9254.902 306.77839 306.77839 95717.482 95717.482 -2545.147 -2545.147 Loop time of 19.6358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.78 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547790 ave 547790 max 547790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547790 Ave neighs/atom = 136.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230144363054, Press = 0.82816857993452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1255000 -9096.3247 -9096.3247 -9254.902 -9254.902 306.77839 306.77839 95717.482 95717.482 -2545.147 -2545.147 1256000 -9094.8107 -9094.8107 -9256.1982 -9256.1982 312.21504 312.21504 95671.246 95671.246 843.22764 843.22764 Loop time of 20.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 4.304 ns/day, 5.577 hours/ns, 49.810 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.857 | 19.857 | 19.857 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.77 Other | | 0.01965 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547702 ave 547702 max 547702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547702 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230045794658, Press = 0.842694816144155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1256000 -9094.8107 -9094.8107 -9256.1982 -9256.1982 312.21504 312.21504 95671.246 95671.246 843.22764 843.22764 1257000 -9096.4286 -9096.4286 -9258.899 -9258.899 314.30998 314.30998 95735.32 95735.32 -965.92183 -965.92183 Loop time of 19.8794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044416 | 0.044416 | 0.044416 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.78 Other | | 0.01931 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548022 ave 548022 max 548022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548022 Ave neighs/atom = 137.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229558944277, Press = 0.829940059014743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1257000 -9096.4286 -9096.4286 -9258.899 -9258.899 314.30998 314.30998 95735.32 95735.32 -965.92183 -965.92183 1258000 -9095.5396 -9095.5396 -9255.9999 -9255.9999 310.42129 310.42129 95745.104 95745.104 -1804.7726 -1804.7726 Loop time of 19.8582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.351 ns/day, 5.516 hours/ns, 50.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.639 | 19.639 | 19.639 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547702 ave 547702 max 547702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547702 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230697046726, Press = 0.852172759979579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1258000 -9095.5396 -9095.5396 -9255.9999 -9255.9999 310.42129 310.42129 95745.104 95745.104 -1804.7726 -1804.7726 1259000 -9090.7862 -9090.7862 -9256.4651 -9256.4651 320.51697 320.51697 95789.385 95789.385 -295.39251 -295.39251 Loop time of 20.1725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.283 ns/day, 5.603 hours/ns, 49.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.77 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547702 ave 547702 max 547702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547702 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231457465919, Press = 0.813701432915163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1259000 -9090.7862 -9090.7862 -9256.4651 -9256.4651 320.51697 320.51697 95789.385 95789.385 -295.39251 -295.39251 1260000 -9094.2028 -9094.2028 -9254.5542 -9254.5542 310.21066 310.21066 95717.666 95717.666 1053.8827 1053.8827 Loop time of 20.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.292 ns/day, 5.592 hours/ns, 49.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.91 | 19.91 | 19.91 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044861 | 0.044861 | 0.044861 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.77 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546998 ave 546998 max 546998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546998 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233437661474, Press = 0.857074830405747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1260000 -9094.2028 -9094.2028 -9254.5542 -9254.5542 310.21066 310.21066 95717.666 95717.666 1053.8827 1053.8827 1261000 -9092.6566 -9092.6566 -9253.8161 -9253.8161 311.77382 311.77382 95742.097 95742.097 -13.484799 -13.484799 Loop time of 19.3535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.138 | 19.138 | 19.138 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547954 ave 547954 max 547954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547954 Ave neighs/atom = 136.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233757688539, Press = 0.855287654095931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1261000 -9092.6566 -9092.6566 -9253.8161 -9253.8161 311.77382 311.77382 95742.097 95742.097 -13.484799 -13.484799 1262000 -9097.7756 -9097.7756 -9257.9825 -9257.9825 309.93114 309.93114 95763.655 95763.655 -2649.4052 -2649.4052 Loop time of 19.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.591 | 19.591 | 19.591 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.78 Other | | 0.01955 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547502 ave 547502 max 547502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547502 Ave neighs/atom = 136.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233761007117, Press = 0.839269258657969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1262000 -9097.7756 -9097.7756 -9257.9825 -9257.9825 309.93114 309.93114 95763.655 95763.655 -2649.4052 -2649.4052 1263000 -9089.188 -9089.188 -9253.7035 -9253.7035 318.26639 318.26639 95754.275 95754.275 479.1567 479.1567 Loop time of 19.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.328 | 19.328 | 19.328 | 0.0 | 98.83 Neigh | 0.012955 | 0.012955 | 0.012955 | 0.0 | 0.07 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.78 Other | | 0.01919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547540 ave 547540 max 547540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547540 Ave neighs/atom = 136.885 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235154545381, Press = 0.828547346894585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1263000 -9089.188 -9089.188 -9253.7035 -9253.7035 318.26639 318.26639 95754.275 95754.275 479.1567 479.1567 1264000 -9092.475 -9092.475 -9259.7931 -9259.7931 323.68829 323.68829 95740.527 95740.527 -911.67419 -911.67419 Loop time of 19.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.514 ns/day, 5.317 hours/ns, 52.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.926 | 18.926 | 18.926 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547316 ave 547316 max 547316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547316 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234778379477, Press = 0.846869140657813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1264000 -9092.475 -9092.475 -9259.7931 -9259.7931 323.68829 323.68829 95740.527 95740.527 -911.67419 -911.67419 1265000 -9090.4025 -9090.4025 -9254.7811 -9254.7811 318.00153 318.00153 95772.591 95772.591 -1665.1214 -1665.1214 Loop time of 18.6114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547646 ave 547646 max 547646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547646 Ave neighs/atom = 136.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235514159264, Press = 0.851946012900999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1265000 -9090.4025 -9090.4025 -9254.7811 -9254.7811 318.00153 318.00153 95772.591 95772.591 -1665.1214 -1665.1214 1266000 -9092.6902 -9092.6902 -9254.3272 -9254.3272 312.69765 312.69765 95764.471 95764.471 -802.86164 -802.86164 Loop time of 18.8344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044542 | 0.044542 | 0.044542 | 0.0 | 0.24 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547286 ave 547286 max 547286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547286 Ave neighs/atom = 136.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235756092301, Press = 0.829530539170948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1266000 -9092.6902 -9092.6902 -9254.3272 -9254.3272 312.69765 312.69765 95764.471 95764.471 -802.86164 -802.86164 1267000 -9098.0881 -9098.0881 -9259.5216 -9259.5216 312.30414 312.30414 95817.37 95817.37 -1490.232 -1490.232 Loop time of 18.2636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.054 | 18.054 | 18.054 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547362 ave 547362 max 547362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547362 Ave neighs/atom = 136.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235767689173, Press = 0.825530699227991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1267000 -9098.0881 -9098.0881 -9259.5216 -9259.5216 312.30414 312.30414 95817.37 95817.37 -1490.232 -1490.232 1268000 -9092.7865 -9092.7865 -9252.3136 -9252.3136 308.61613 308.61613 95678.109 95678.109 4820.6432 4820.6432 Loop time of 17.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.947 hours/ns, 56.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042317 | 0.042317 | 0.042317 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.83 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546916 ave 546916 max 546916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546916 Ave neighs/atom = 136.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234532430003, Press = 0.802880605498139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1268000 -9092.7865 -9092.7865 -9252.3136 -9252.3136 308.61613 308.61613 95678.109 95678.109 4820.6432 4820.6432 1269000 -9102.1325 -9102.1325 -9259.2524 -9259.2524 303.95923 303.95923 95726.996 95726.996 3300.0714 3300.0714 Loop time of 18.7512 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.54 | 18.54 | 18.54 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042932 | 0.042932 | 0.042932 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547846 ave 547846 max 547846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547846 Ave neighs/atom = 136.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233407770163, Press = 0.844234433013242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1269000 -9102.1325 -9102.1325 -9259.2524 -9259.2524 303.95923 303.95923 95726.996 95726.996 3300.0714 3300.0714 1270000 -9093.454 -9093.454 -9255.6338 -9255.6338 313.7479 313.7479 95660.486 95660.486 1681.4826 1681.4826 Loop time of 18.6005 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.389 | 18.389 | 18.389 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043216 | 0.043216 | 0.043216 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547468 ave 547468 max 547468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547468 Ave neighs/atom = 136.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232770151114, Press = 0.828259959133097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1270000 -9093.454 -9093.454 -9255.6338 -9255.6338 313.7479 313.7479 95660.486 95660.486 1681.4826 1681.4826 1271000 -9094.2769 -9094.2769 -9256.1176 -9256.1176 313.09173 313.09173 95745.069 95745.069 2458.746 2458.746 Loop time of 18.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.503 | 18.503 | 18.503 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04321 | 0.04321 | 0.04321 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548148 ave 548148 max 548148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548148 Ave neighs/atom = 137.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231211931735, Press = 0.828137872412763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1271000 -9094.2769 -9094.2769 -9256.1176 -9256.1176 313.09173 313.09173 95745.069 95745.069 2458.746 2458.746 1272000 -9099.6109 -9099.6109 -9257.4494 -9257.4494 305.34927 305.34927 95770.364 95770.364 -2514.3773 -2514.3773 Loop time of 18.7062 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547316 ave 547316 max 547316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547316 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230704022321, Press = 0.843571839607973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1272000 -9099.6109 -9099.6109 -9257.4494 -9257.4494 305.34927 305.34927 95770.364 95770.364 -2514.3773 -2514.3773 1273000 -9093.1957 -9093.1957 -9256.5807 -9256.5807 316.07928 316.07928 95744.093 95744.093 1044.7618 1044.7618 Loop time of 18.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547216 ave 547216 max 547216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547216 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230760882256, Press = 0.812584225389644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1273000 -9093.1957 -9093.1957 -9256.5807 -9256.5807 316.07928 316.07928 95744.093 95744.093 1044.7618 1044.7618 1274000 -9095.8831 -9095.8831 -9254.8664 -9254.8664 307.56413 307.56413 95787.705 95787.705 262.8835 262.8835 Loop time of 18.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 4.600 ns/day, 5.217 hours/ns, 53.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042875 | 0.042875 | 0.042875 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.80 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547590 ave 547590 max 547590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547590 Ave neighs/atom = 136.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22996210733, Press = 0.82541127395701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1274000 -9095.8831 -9095.8831 -9254.8664 -9254.8664 307.56413 307.56413 95787.705 95787.705 262.8835 262.8835 1275000 -9090.7764 -9090.7764 -9255.7909 -9255.7909 319.23184 319.23184 95778.404 95778.404 -906.39466 -906.39466 Loop time of 17.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.955 hours/ns, 56.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.631 | 17.631 | 17.631 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.82 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547230 ave 547230 max 547230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547230 Ave neighs/atom = 136.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230566940862, Press = 0.831273237305698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1275000 -9090.7764 -9090.7764 -9255.7909 -9255.7909 319.23184 319.23184 95778.404 95778.404 -906.39466 -906.39466 1276000 -9096.3686 -9096.3686 -9258.8811 -9258.8811 314.39137 314.39137 95797.891 95797.891 120.54936 120.54936 Loop time of 19.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.442 | 19.442 | 19.442 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044083 | 0.044083 | 0.044083 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.78 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547380 ave 547380 max 547380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547380 Ave neighs/atom = 136.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230217771016, Press = 0.854072750091255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1276000 -9096.3686 -9096.3686 -9258.8811 -9258.8811 314.39137 314.39137 95797.891 95797.891 120.54936 120.54936 1277000 -9094.2923 -9094.2923 -9257.1322 -9257.1322 315.02481 315.02481 95810.533 95810.533 217.16872 217.16872 Loop time of 18.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547360 ave 547360 max 547360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547360 Ave neighs/atom = 136.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229755276938, Press = 0.830527318429226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1277000 -9094.2923 -9094.2923 -9257.1322 -9257.1322 315.02481 315.02481 95810.533 95810.533 217.16872 217.16872 1278000 -9094.8658 -9094.8658 -9258.7507 -9258.7507 317.04628 317.04628 95717.406 95717.406 2051.4462 2051.4462 Loop time of 18.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.986 | 17.986 | 17.986 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044938 | 0.044938 | 0.044938 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547110 ave 547110 max 547110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547110 Ave neighs/atom = 136.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228096856938, Press = 0.826902640969502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1278000 -9094.8658 -9094.8658 -9258.7507 -9258.7507 317.04628 317.04628 95717.406 95717.406 2051.4462 2051.4462 1279000 -9094.5259 -9094.5259 -9254.4497 -9254.4497 309.38336 309.38336 95774.579 95774.579 997.04742 997.04742 Loop time of 18.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547808 ave 547808 max 547808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547808 Ave neighs/atom = 136.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227162841489, Press = 0.865590563205584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1279000 -9094.5259 -9094.5259 -9254.4497 -9254.4497 309.38336 309.38336 95774.579 95774.579 997.04742 997.04742 1280000 -9090.3556 -9090.3556 -9252.9508 -9252.9508 314.55149 314.55149 95825.391 95825.391 -2183.4844 -2183.4844 Loop time of 18.882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547362 ave 547362 max 547362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547362 Ave neighs/atom = 136.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226363005482, Press = 0.82775821590031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1280000 -9090.3556 -9090.3556 -9252.9508 -9252.9508 314.55149 314.55149 95825.391 95825.391 -2183.4844 -2183.4844 1281000 -9096.5969 -9096.5969 -9257.1873 -9257.1873 310.67311 310.67311 95796.339 95796.339 -203.50376 -203.50376 Loop time of 18.7483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.537 | 18.537 | 18.537 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042976 | 0.042976 | 0.042976 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546902 ave 546902 max 546902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546902 Ave neighs/atom = 136.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227057252828, Press = 0.851029379578432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1281000 -9096.5969 -9096.5969 -9257.1873 -9257.1873 310.67311 310.67311 95796.339 95796.339 -203.50376 -203.50376 1282000 -9089.8953 -9089.8953 -9253.42 -9253.42 316.3496 316.3496 95755.45 95755.45 395.97714 395.97714 Loop time of 18.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.111 | 18.111 | 18.111 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.81 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547194 ave 547194 max 547194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547194 Ave neighs/atom = 136.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228381247549, Press = 0.81435477791991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1282000 -9089.8953 -9089.8953 -9253.42 -9253.42 316.3496 316.3496 95755.45 95755.45 395.97714 395.97714 1283000 -9096.2417 -9096.2417 -9254.8647 -9254.8647 306.86692 306.86692 95761.963 95761.963 -2429.9192 -2429.9192 Loop time of 18.9301 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.716 | 18.716 | 18.716 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043716 | 0.043716 | 0.043716 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547568 ave 547568 max 547568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547568 Ave neighs/atom = 136.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22899300336, Press = 0.806484350761088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1283000 -9096.2417 -9096.2417 -9254.8647 -9254.8647 306.86692 306.86692 95761.963 95761.963 -2429.9192 -2429.9192 1284000 -9098.3138 -9098.3138 -9259.755 -9259.755 312.31897 312.31897 95748.686 95748.686 1812.036 1812.036 Loop time of 19.1168 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.310 hours/ns, 52.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043451 | 0.043451 | 0.043451 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547500 ave 547500 max 547500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547500 Ave neighs/atom = 136.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229300867107, Press = 0.839639685697806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1284000 -9098.3138 -9098.3138 -9259.755 -9259.755 312.31897 312.31897 95748.686 95748.686 1812.036 1812.036 1285000 -9088.9568 -9088.9568 -9254.2109 -9254.2109 319.69515 319.69515 95830.519 95830.519 1393.1368 1393.1368 Loop time of 19.4736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.352 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043629 | 0.043629 | 0.043629 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.80 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547588 ave 547588 max 547588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547588 Ave neighs/atom = 136.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229579669191, Press = 0.824765547670513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1285000 -9088.9568 -9088.9568 -9254.2109 -9254.2109 319.69515 319.69515 95830.519 95830.519 1393.1368 1393.1368 1286000 -9095.7611 -9095.7611 -9255.4736 -9255.4736 308.97465 308.97465 95771.208 95771.208 65.743928 65.743928 Loop time of 18.518 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 54.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042793 | 0.042793 | 0.042793 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546870 ave 546870 max 546870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546870 Ave neighs/atom = 136.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231216532533, Press = 0.839674791150555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1286000 -9095.7611 -9095.7611 -9255.4736 -9255.4736 308.97465 308.97465 95771.208 95771.208 65.743928 65.743928 1287000 -9097.6453 -9097.6453 -9257.0876 -9257.0876 308.45197 308.45197 95750.921 95750.921 -241.22392 -241.22392 Loop time of 19.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547354 ave 547354 max 547354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547354 Ave neighs/atom = 136.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231259450032, Press = 0.840248413622193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1287000 -9097.6453 -9097.6453 -9257.0876 -9257.0876 308.45197 308.45197 95750.921 95750.921 -241.22392 -241.22392 1288000 -9089.57 -9089.57 -9255.2875 -9255.2875 320.59168 320.59168 95785.713 95785.713 1096.9109 1096.9109 Loop time of 18.5869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042857 | 0.042857 | 0.042857 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547316 ave 547316 max 547316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547316 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230932691135, Press = 0.850754882561441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1288000 -9089.57 -9089.57 -9255.2875 -9255.2875 320.59168 320.59168 95785.713 95785.713 1096.9109 1096.9109 1289000 -9095.3147 -9095.3147 -9257.6217 -9257.6217 313.99405 313.99405 95801.993 95801.993 -899.01731 -899.01731 Loop time of 17.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.805 ns/day, 4.995 hours/ns, 55.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.774 | 17.774 | 17.774 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.82 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547154 ave 547154 max 547154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547154 Ave neighs/atom = 136.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232599632888, Press = 0.820955725939281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1289000 -9095.3147 -9095.3147 -9257.6217 -9257.6217 313.99405 313.99405 95801.993 95801.993 -899.01731 -899.01731 1290000 -9093.1797 -9093.1797 -9255.3802 -9255.3802 313.7878 313.7878 95850.89 95850.89 -2064.7802 -2064.7802 Loop time of 18.7445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547272 ave 547272 max 547272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547272 Ave neighs/atom = 136.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232898535189, Press = 0.830809864103302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1290000 -9093.1797 -9093.1797 -9255.3802 -9255.3802 313.7878 313.7878 95850.89 95850.89 -2064.7802 -2064.7802 1291000 -9091.8838 -9091.8838 -9255.2672 -9255.2672 316.07616 316.07616 95823.086 95823.086 -621.32729 -621.32729 Loop time of 18.764 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043551 | 0.043551 | 0.043551 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546742 ave 546742 max 546742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546742 Ave neighs/atom = 136.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234506515621, Press = 0.847369781073531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1291000 -9091.8838 -9091.8838 -9255.2672 -9255.2672 316.07616 316.07616 95823.086 95823.086 -621.32729 -621.32729 1292000 -9089.0689 -9089.0689 -9254.4261 -9254.4261 319.89468 319.89468 95826.318 95826.318 -3045.0829 -3045.0829 Loop time of 18.8213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.131 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043251 | 0.043251 | 0.043251 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547106 ave 547106 max 547106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547106 Ave neighs/atom = 136.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234736931929, Press = 0.817803907657416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1292000 -9089.0689 -9089.0689 -9254.4261 -9254.4261 319.89468 319.89468 95826.318 95826.318 -3045.0829 -3045.0829 1293000 -9094.7535 -9094.7535 -9257.1108 -9257.1108 314.0914 314.0914 95689.273 95689.273 3006.1483 3006.1483 Loop time of 18.3129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.085 | 18.085 | 18.085 | 0.0 | 98.76 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 0.10 Comm | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.81 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546530 ave 546530 max 546530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546530 Ave neighs/atom = 136.632 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235836626538, Press = 0.846469120029738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1293000 -9094.7535 -9094.7535 -9257.1108 -9257.1108 314.0914 314.0914 95689.273 95689.273 3006.1483 3006.1483 1294000 -9091.1304 -9091.1304 -9255.6708 -9255.6708 318.31456 318.31456 95763.828 95763.828 -391.63882 -391.63882 Loop time of 19.6969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.471 hours/ns, 50.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.48 | 19.48 | 19.48 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.78 Other | | 0.01925 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547962 ave 547962 max 547962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547962 Ave neighs/atom = 136.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235691903338, Press = 0.839981106706626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1294000 -9091.1304 -9091.1304 -9255.6708 -9255.6708 318.31456 318.31456 95763.828 95763.828 -391.63882 -391.63882 1295000 -9095.6313 -9095.6313 -9255.8242 -9255.8242 309.90413 309.90413 95756.216 95756.216 -876.66682 -876.66682 Loop time of 18.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.612 | 18.612 | 18.612 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547220 ave 547220 max 547220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547220 Ave neighs/atom = 136.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236207472046, Press = 0.840083290890156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1295000 -9095.6313 -9095.6313 -9255.8242 -9255.8242 309.90413 309.90413 95756.216 95756.216 -876.66682 -876.66682 1296000 -9092.725 -9092.725 -9253.5367 -9253.5367 311.101 311.101 95724.182 95724.182 1125.8543 1125.8543 Loop time of 18.9415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043389 | 0.043389 | 0.043389 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.79 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547294 ave 547294 max 547294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547294 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237721403219, Press = 0.83009752623044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1296000 -9092.725 -9092.725 -9253.5367 -9253.5367 311.101 311.101 95724.182 95724.182 1125.8543 1125.8543 1297000 -9092.9058 -9092.9058 -9255.2286 -9255.2286 314.02462 314.02462 95747.493 95747.493 -2195.9327 -2195.9327 Loop time of 18.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547718 ave 547718 max 547718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547718 Ave neighs/atom = 136.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23799427733, Press = 0.802735312896539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1297000 -9092.9058 -9092.9058 -9255.2286 -9255.2286 314.02462 314.02462 95747.493 95747.493 -2195.9327 -2195.9327 1298000 -9097.3735 -9097.3735 -9258.6357 -9258.6357 311.97279 311.97279 95698.505 95698.505 1570.6919 1570.6919 Loop time of 19.0539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.293 hours/ns, 52.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043351 | 0.043351 | 0.043351 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547286 ave 547286 max 547286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547286 Ave neighs/atom = 136.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239285721039, Press = 0.834505478868636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1298000 -9097.3735 -9097.3735 -9258.6357 -9258.6357 311.97279 311.97279 95698.505 95698.505 1570.6919 1570.6919 1299000 -9093.4203 -9093.4203 -9256.1448 -9256.1448 314.80153 314.80153 95713.567 95713.567 366.60699 366.60699 Loop time of 19.0283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.79 Neigh | 0.016235 | 0.016235 | 0.016235 | 0.0 | 0.09 Comm | 0.04355 | 0.04355 | 0.04355 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.79 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546490 ave 546490 max 546490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546490 Ave neighs/atom = 136.623 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240443845501, Press = 0.842574667393095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1299000 -9093.4203 -9093.4203 -9256.1448 -9256.1448 314.80153 314.80153 95713.567 95713.567 366.60699 366.60699 1300000 -9098.1346 -9098.1346 -9258.3785 -9258.3785 310.00265 310.00265 95783.595 95783.595 757.17511 757.17511 Loop time of 19.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.299 hours/ns, 52.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043741 | 0.043741 | 0.043741 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547702 ave 547702 max 547702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547702 Ave neighs/atom = 136.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241233319002, Press = 0.824127011314589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1300000 -9098.1346 -9098.1346 -9258.3785 -9258.3785 310.00265 310.00265 95783.595 95783.595 757.17511 757.17511 1301000 -9093.872 -9093.872 -9255.6585 -9255.6585 312.98695 312.98695 95795.753 95795.753 -556.5093 -556.5093 Loop time of 18.8246 on 1 procs for 1000 steps with 4000 atoms Performance: 4.590 ns/day, 5.229 hours/ns, 53.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043026 | 0.043026 | 0.043026 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547446 ave 547446 max 547446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547446 Ave neighs/atom = 136.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239948403466, Press = 0.810410013908912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1301000 -9093.872 -9093.872 -9255.6585 -9255.6585 312.98695 312.98695 95795.753 95795.753 -556.5093 -556.5093 1302000 -9098.7166 -9098.7166 -9259.0217 -9259.0217 310.12123 310.12123 95691.233 95691.233 2338.4736 2338.4736 Loop time of 18.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547294 ave 547294 max 547294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547294 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239413525163, Press = 0.851818236738635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1302000 -9098.7166 -9098.7166 -9259.0217 -9259.0217 310.12123 310.12123 95691.233 95691.233 2338.4736 2338.4736 1303000 -9093.9699 -9093.9699 -9258.9888 -9258.9888 319.24032 319.24032 95839.294 95839.294 -1020.9803 -1020.9803 Loop time of 18.6061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.395 | 18.395 | 18.395 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043042 | 0.043042 | 0.043042 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548118 ave 548118 max 548118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548118 Ave neighs/atom = 137.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240403014457, Press = 0.825611148087585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1303000 -9093.9699 -9093.9699 -9258.9888 -9258.9888 319.24032 319.24032 95839.294 95839.294 -1020.9803 -1020.9803 1304000 -9090.9402 -9090.9402 -9255.7211 -9255.7211 318.77984 318.77984 95793.713 95793.713 3354.2601 3354.2601 Loop time of 18.7959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546682 ave 546682 max 546682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546682 Ave neighs/atom = 136.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240671831011, Press = 0.844576782120468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1304000 -9090.9402 -9090.9402 -9255.7211 -9255.7211 318.77984 318.77984 95793.713 95793.713 3354.2601 3354.2601 1305000 -9094.4896 -9094.4896 -9256.3954 -9256.3954 313.21782 313.21782 95790.036 95790.036 -251.6276 -251.6276 Loop time of 18.7147 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.199 hours/ns, 53.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 98.80 Neigh | 0.013158 | 0.013158 | 0.013158 | 0.0 | 0.07 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546866 ave 546866 max 546866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546866 Ave neighs/atom = 136.716 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241970543449, Press = 0.825242734943197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1305000 -9094.4896 -9094.4896 -9256.3954 -9256.3954 313.21782 313.21782 95790.036 95790.036 -251.6276 -251.6276 1306000 -9096.261 -9096.261 -9255.8452 -9255.8452 308.72643 308.72643 95770.746 95770.746 -2093.5144 -2093.5144 Loop time of 18.888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.676 | 18.676 | 18.676 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.79 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547142 ave 547142 max 547142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547142 Ave neighs/atom = 136.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242802674106, Press = 0.831694201718123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1306000 -9096.261 -9096.261 -9255.8452 -9255.8452 308.72643 308.72643 95770.746 95770.746 -2093.5144 -2093.5144 1307000 -9092.0381 -9092.0381 -9255.1994 -9255.1994 315.64655 315.64655 95786.177 95786.177 2213.0055 2213.0055 Loop time of 18.988 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.274 hours/ns, 52.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043241 | 0.043241 | 0.043241 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.79 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547338 ave 547338 max 547338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547338 Ave neighs/atom = 136.834 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243076621235, Press = 0.834593356552101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1307000 -9092.0381 -9092.0381 -9255.1994 -9255.1994 315.64655 315.64655 95786.177 95786.177 2213.0055 2213.0055 1308000 -9096.6111 -9096.6111 -9257.4725 -9257.4725 311.19726 311.19726 95742.643 95742.643 993.588 993.588 Loop time of 18.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042947 | 0.042947 | 0.042947 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547222 ave 547222 max 547222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547222 Ave neighs/atom = 136.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243100150257, Press = 0.808244672229091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1308000 -9096.6111 -9096.6111 -9257.4725 -9257.4725 311.19726 311.19726 95742.643 95742.643 993.588 993.588 1309000 -9097.4331 -9097.4331 -9259.1584 -9259.1584 312.86861 312.86861 95800.656 95800.656 -2053.5178 -2053.5178 Loop time of 18.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.190 hours/ns, 53.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.47 | 18.47 | 18.47 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547558 ave 547558 max 547558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547558 Ave neighs/atom = 136.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242508542021, Press = 0.808596133000967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1309000 -9097.4331 -9097.4331 -9259.1584 -9259.1584 312.86861 312.86861 95800.656 95800.656 -2053.5178 -2053.5178 1310000 -9092.1567 -9092.1567 -9257.9686 -9257.9686 320.77432 320.77432 95766.978 95766.978 406.17831 406.17831 Loop time of 18.5113 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.142 hours/ns, 54.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.3 | 18.3 | 18.3 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547176 ave 547176 max 547176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547176 Ave neighs/atom = 136.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241060473296, Press = 0.825441669838372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1310000 -9092.1567 -9092.1567 -9257.9686 -9257.9686 320.77432 320.77432 95766.978 95766.978 406.17831 406.17831 1311000 -9095.5395 -9095.5395 -9257.0468 -9257.0468 312.44679 312.44679 95819.253 95819.253 -1126.9027 -1126.9027 Loop time of 18.59 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.379 | 18.379 | 18.379 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043013 | 0.043013 | 0.043013 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547670 ave 547670 max 547670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547670 Ave neighs/atom = 136.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241052924522, Press = 0.831477685551424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1311000 -9095.5395 -9095.5395 -9257.0468 -9257.0468 312.44679 312.44679 95819.253 95819.253 -1126.9027 -1126.9027 1312000 -9089.8755 -9089.8755 -9255.6638 -9255.6638 320.72876 320.72876 95802.917 95802.917 129.26039 129.26039 Loop time of 19.315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044004 | 0.044004 | 0.044004 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547132 ave 547132 max 547132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547132 Ave neighs/atom = 136.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242322033522, Press = 0.808765783466979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1312000 -9089.8755 -9089.8755 -9255.6638 -9255.6638 320.72876 320.72876 95802.917 95802.917 129.26039 129.26039 1313000 -9095.7212 -9095.7212 -9261.2 -9261.2 320.12989 320.12989 95726.014 95726.014 2448.9885 2448.9885 Loop time of 18.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.833 | 17.833 | 17.833 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547292 ave 547292 max 547292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547292 Ave neighs/atom = 136.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243460946022, Press = 0.806332821507062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1313000 -9095.7212 -9095.7212 -9261.2 -9261.2 320.12989 320.12989 95726.014 95726.014 2448.9885 2448.9885 1314000 -9093.0548 -9093.0548 -9257.1704 -9257.1704 317.49266 317.49266 95787.92 95787.92 224.76448 224.76448 Loop time of 19.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045125 | 0.045125 | 0.045125 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547738 ave 547738 max 547738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547738 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242846221423, Press = 0.810443371215785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1314000 -9093.0548 -9093.0548 -9257.1704 -9257.1704 317.49266 317.49266 95787.92 95787.92 224.76448 224.76448 1315000 -9095.3391 -9095.3391 -9258.5988 -9258.5988 315.83702 315.83702 95710.309 95710.309 -972.35224 -972.35224 Loop time of 18.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.415 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547254 ave 547254 max 547254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547254 Ave neighs/atom = 136.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242305333187, Press = 0.812128039044781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1315000 -9095.3391 -9095.3391 -9258.5988 -9258.5988 315.83702 315.83702 95710.309 95710.309 -972.35224 -972.35224 1316000 -9092.0934 -9092.0934 -9255.6189 -9255.6189 316.35129 316.35129 95856.398 95856.398 -2565.231 -2565.231 Loop time of 18.8329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.099 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.62 | 18.62 | 18.62 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547628 ave 547628 max 547628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547628 Ave neighs/atom = 136.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242005838644, Press = 0.811304618397213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1316000 -9092.0934 -9092.0934 -9255.6189 -9255.6189 316.35129 316.35129 95856.398 95856.398 -2565.231 -2565.231 1317000 -9091.6476 -9091.6476 -9254.6681 -9254.6681 315.37412 315.37412 95788.03 95788.03 1531.4362 1531.4362 Loop time of 18.2247 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042566 | 0.042566 | 0.042566 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.81 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546860 ave 546860 max 546860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546860 Ave neighs/atom = 136.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24371284888, Press = 0.792006311791872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1317000 -9091.6476 -9091.6476 -9254.6681 -9254.6681 315.37412 315.37412 95788.03 95788.03 1531.4362 1531.4362 1318000 -9095.1691 -9095.1691 -9257.4787 -9257.4787 313.99891 313.99891 95767.274 95767.274 697.78941 697.78941 Loop time of 18.7346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043509 | 0.043509 | 0.043509 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547256 ave 547256 max 547256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547256 Ave neighs/atom = 136.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24445496886, Press = 0.80951118686899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1318000 -9095.1691 -9095.1691 -9257.4787 -9257.4787 313.99891 313.99891 95767.274 95767.274 697.78941 697.78941 1319000 -9091.687 -9091.687 -9255.9107 -9255.9107 317.70184 317.70184 95721.757 95721.757 2051.3953 2051.3953 Loop time of 18.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.32 | 18.32 | 18.32 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042742 | 0.042742 | 0.042742 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547524 ave 547524 max 547524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547524 Ave neighs/atom = 136.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245405903873, Press = 0.823467261470294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1319000 -9091.687 -9091.687 -9255.9107 -9255.9107 317.70184 317.70184 95721.757 95721.757 2051.3953 2051.3953 1320000 -9096.7521 -9096.7521 -9260.5785 -9260.5785 316.93328 316.93328 95689.902 95689.902 2286.7132 2286.7132 Loop time of 18.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.677 | 18.677 | 18.677 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043275 | 0.043275 | 0.043275 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547806 ave 547806 max 547806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547806 Ave neighs/atom = 136.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246275405038, Press = 0.805680770479597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1320000 -9096.7521 -9096.7521 -9260.5785 -9260.5785 316.93328 316.93328 95689.902 95689.902 2286.7132 2286.7132 1321000 -9089.4114 -9089.4114 -9253.2122 -9253.2122 316.8837 316.8837 95766.616 95766.616 60.700112 60.700112 Loop time of 19.7168 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.499 | 19.499 | 19.499 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044425 | 0.044425 | 0.044425 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.78 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547782 ave 547782 max 547782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547782 Ave neighs/atom = 136.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247271020867, Press = 0.808315331809056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1321000 -9089.4114 -9089.4114 -9253.2122 -9253.2122 316.8837 316.8837 95766.616 95766.616 60.700112 60.700112 1322000 -9091.759 -9091.759 -9255.7773 -9255.7773 317.30441 317.30441 95823.072 95823.072 -2663.2426 -2663.2426 Loop time of 18.2577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.732 ns/day, 5.072 hours/ns, 54.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042728 | 0.042728 | 0.042728 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547364 ave 547364 max 547364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547364 Ave neighs/atom = 136.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247265822686, Press = 0.806819085278243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1322000 -9091.759 -9091.759 -9255.7773 -9255.7773 317.30441 317.30441 95823.072 95823.072 -2663.2426 -2663.2426 1323000 -9100.7426 -9100.7426 -9261.8604 -9261.8604 311.69335 311.69335 95748.243 95748.243 689.33938 689.33938 Loop time of 18.7368 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.371 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.525 | 18.525 | 18.525 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546812 ave 546812 max 546812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546812 Ave neighs/atom = 136.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246774856035, Press = 0.816047830330436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1323000 -9100.7426 -9100.7426 -9261.8604 -9261.8604 311.69335 311.69335 95748.243 95748.243 689.33938 689.33938 1324000 -9096.208 -9096.208 -9254.5068 -9254.5068 306.23972 306.23972 95832.008 95832.008 -1552.6749 -1552.6749 Loop time of 18.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.620 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.438 | 18.438 | 18.438 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042861 | 0.042861 | 0.042861 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547340 ave 547340 max 547340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547340 Ave neighs/atom = 136.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245897514616, Press = 0.796227766584886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1324000 -9096.208 -9096.208 -9254.5068 -9254.5068 306.23972 306.23972 95832.008 95832.008 -1552.6749 -1552.6749 1325000 -9088.812 -9088.812 -9256.3803 -9256.3803 324.17222 324.17222 95761.853 95761.853 171.09977 171.09977 Loop time of 18.8612 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.019 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.648 | 18.648 | 18.648 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.80 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546782 ave 546782 max 546782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546782 Ave neighs/atom = 136.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246264979465, Press = 0.802369418844255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1325000 -9088.812 -9088.812 -9256.3803 -9256.3803 324.17222 324.17222 95761.853 95761.853 171.09977 171.09977 1326000 -9096.4602 -9096.4602 -9258.3686 -9258.3686 313.22281 313.22281 95722.505 95722.505 2389.4105 2389.4105 Loop time of 19.2514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.944 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.036 | 19.036 | 19.036 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043814 | 0.043814 | 0.043814 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547320 ave 547320 max 547320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547320 Ave neighs/atom = 136.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247632760556, Press = 0.804974895983744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1326000 -9096.4602 -9096.4602 -9258.3686 -9258.3686 313.22281 313.22281 95722.505 95722.505 2389.4105 2389.4105 1327000 -9092.5969 -9092.5969 -9256.5847 -9256.5847 317.24551 317.24551 95808.524 95808.524 -3071.9143 -3071.9143 Loop time of 18.501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547662 ave 547662 max 547662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547662 Ave neighs/atom = 136.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247758067166, Press = 0.798279236104679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1327000 -9092.5969 -9092.5969 -9256.5847 -9256.5847 317.24551 317.24551 95808.524 95808.524 -3071.9143 -3071.9143 1328000 -9097.769 -9097.769 -9257.1315 -9257.1315 308.29761 308.29761 95716.417 95716.417 1145.2715 1145.2715 Loop time of 18.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.709 ns/day, 5.097 hours/ns, 54.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 98.78 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 0.07 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546798 ave 546798 max 546798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546798 Ave neighs/atom = 136.7 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247389972881, Press = 0.812361503498515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1328000 -9097.769 -9097.769 -9257.1315 -9257.1315 308.29761 308.29761 95716.417 95716.417 1145.2715 1145.2715 1329000 -9095.5831 -9095.5831 -9257.6168 -9257.6168 313.46526 313.46526 95764.714 95764.714 -1677.0808 -1677.0808 Loop time of 19.8228 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.605 | 19.605 | 19.605 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044635 | 0.044635 | 0.044635 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.78 Other | | 0.01956 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547644 ave 547644 max 547644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547644 Ave neighs/atom = 136.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247216413495, Press = 0.793829995870194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1329000 -9095.5831 -9095.5831 -9257.6168 -9257.6168 313.46526 313.46526 95764.714 95764.714 -1677.0808 -1677.0808 1330000 -9095.4583 -9095.4583 -9255.6852 -9255.6852 309.96964 309.96964 95822.802 95822.802 -4037.444 -4037.444 Loop time of 18.3172 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.107 | 18.107 | 18.107 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043094 | 0.043094 | 0.043094 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547396 ave 547396 max 547396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547396 Ave neighs/atom = 136.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246710539333, Press = 0.787390164674617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1330000 -9095.4583 -9095.4583 -9255.6852 -9255.6852 309.96964 309.96964 95822.802 95822.802 -4037.444 -4037.444 1331000 -9097.2691 -9097.2691 -9258.9049 -9258.9049 312.69546 312.69546 95780.199 95780.199 -1000.0635 -1000.0635 Loop time of 18.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.726 | 18.726 | 18.726 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547044 ave 547044 max 547044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547044 Ave neighs/atom = 136.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24698510329, Press = 0.798202460493665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1331000 -9097.2691 -9097.2691 -9258.9049 -9258.9049 312.69546 312.69546 95780.199 95780.199 -1000.0635 -1000.0635 1332000 -9094.0429 -9094.0429 -9254.1123 -9254.1123 309.66515 309.66515 95824.132 95824.132 -235.74571 -235.74571 Loop time of 18.562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.874 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042892 | 0.042892 | 0.042892 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547236 ave 547236 max 547236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547236 Ave neighs/atom = 136.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246979988421, Press = 0.813975597304034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1332000 -9094.0429 -9094.0429 -9254.1123 -9254.1123 309.66515 309.66515 95824.132 95824.132 -235.74571 -235.74571 1333000 -9094.0756 -9094.0756 -9257.273 -9257.273 315.71648 315.71648 95783.394 95783.394 1524.9517 1524.9517 Loop time of 18.5007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042929 | 0.042929 | 0.042929 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546976 ave 546976 max 546976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546976 Ave neighs/atom = 136.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245808065685, Press = 0.807181558580064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1333000 -9094.0756 -9094.0756 -9257.273 -9257.273 315.71648 315.71648 95783.394 95783.394 1524.9517 1524.9517 1334000 -9092.4976 -9092.4976 -9256.1079 -9256.1079 316.51531 316.51531 95803.782 95803.782 -811.40275 -811.40275 Loop time of 18.3787 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547164 ave 547164 max 547164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547164 Ave neighs/atom = 136.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.245505849674, Press = 0.778893593663132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1334000 -9092.4976 -9092.4976 -9256.1079 -9256.1079 316.51531 316.51531 95803.782 95803.782 -811.40275 -811.40275 1335000 -9090.5256 -9090.5256 -9254.9842 -9254.9842 318.1563 318.1563 95798.452 95798.452 2335.026 2335.026 Loop time of 18.8267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04314 | 0.04314 | 0.04314 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547384 ave 547384 max 547384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547384 Ave neighs/atom = 136.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.245116410697, Press = 0.794048404842714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1335000 -9090.5256 -9090.5256 -9254.9842 -9254.9842 318.1563 318.1563 95798.452 95798.452 2335.026 2335.026 1336000 -9097.1467 -9097.1467 -9258.7922 -9258.7922 312.71423 312.71423 95780.983 95780.983 996.41637 996.41637 Loop time of 18.8441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547218 ave 547218 max 547218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547218 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246113910092, Press = 0.80281380990978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1336000 -9097.1467 -9097.1467 -9258.7922 -9258.7922 312.71423 312.71423 95780.983 95780.983 996.41637 996.41637 1337000 -9089.6441 -9089.6441 -9251.6637 -9251.6637 313.4379 313.4379 95759.61 95759.61 1014.9718 1014.9718 Loop time of 18.6346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042919 | 0.042919 | 0.042919 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.80 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547290 ave 547290 max 547290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547290 Ave neighs/atom = 136.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246052344812, Press = 0.795051342242484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1337000 -9089.6441 -9089.6441 -9251.6637 -9251.6637 313.4379 313.4379 95759.61 95759.61 1014.9718 1014.9718 1338000 -9097.2002 -9097.2002 -9258.744 -9258.744 312.51742 312.51742 95801.813 95801.813 -1311.3101 -1311.3101 Loop time of 18.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.366 | 18.366 | 18.366 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547304 ave 547304 max 547304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547304 Ave neighs/atom = 136.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247596108366, Press = 0.793605042455431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1338000 -9097.2002 -9097.2002 -9258.744 -9258.744 312.51742 312.51742 95801.813 95801.813 -1311.3101 -1311.3101 1339000 -9098.6178 -9098.6178 -9257.8135 -9257.8135 307.97499 307.97499 95824.284 95824.284 -737.23045 -737.23045 Loop time of 18.372 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547242 ave 547242 max 547242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547242 Ave neighs/atom = 136.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247138309737, Press = 0.796146146154619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1339000 -9098.6178 -9098.6178 -9257.8135 -9257.8135 307.97499 307.97499 95824.284 95824.284 -737.23045 -737.23045 1340000 -9097.5608 -9097.5608 -9260.2594 -9260.2594 314.7515 314.7515 95781.081 95781.081 2150.1713 2150.1713 Loop time of 19.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.235 | 19.235 | 19.235 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546920 ave 546920 max 546920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546920 Ave neighs/atom = 136.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247167737065, Press = 0.813729278798453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1340000 -9097.5608 -9097.5608 -9260.2594 -9260.2594 314.7515 314.7515 95781.081 95781.081 2150.1713 2150.1713 1341000 -9094.8388 -9094.8388 -9256.4914 -9256.4914 312.72774 312.72774 95794.272 95794.272 -2788.8199 -2788.8199 Loop time of 18.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043453 | 0.043453 | 0.043453 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547252 ave 547252 max 547252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547252 Ave neighs/atom = 136.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.245201735551, Press = 0.811889673885624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1341000 -9094.8388 -9094.8388 -9256.4914 -9256.4914 312.72774 312.72774 95794.272 95794.272 -2788.8199 -2788.8199 1342000 -9099.3961 -9099.3961 -9261.3319 -9261.3319 313.27575 313.27575 95741.285 95741.285 801.30113 801.30113 Loop time of 18.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043484 | 0.043484 | 0.043484 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547332 ave 547332 max 547332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547332 Ave neighs/atom = 136.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244559122699, Press = 0.832558929646719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1342000 -9099.3961 -9099.3961 -9261.3319 -9261.3319 313.27575 313.27575 95741.285 95741.285 801.30113 801.30113 1343000 -9093.5472 -9093.5472 -9256.0054 -9256.0054 314.28643 314.28643 95791.621 95791.621 934.28443 934.28443 Loop time of 18.5645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.866 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042821 | 0.042821 | 0.042821 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547740 ave 547740 max 547740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547740 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244152730339, Press = 0.782466755256622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1343000 -9093.5472 -9093.5472 -9256.0054 -9256.0054 314.28643 314.28643 95791.621 95791.621 934.28443 934.28443 1344000 -9097.5583 -9097.5583 -9259.5572 -9259.5572 313.39793 313.39793 95910.265 95910.265 -3270.6638 -3270.6638 Loop time of 19.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.976 | 18.976 | 18.976 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043601 | 0.043601 | 0.043601 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547322 ave 547322 max 547322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547322 Ave neighs/atom = 136.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.243364065312, Press = 0.791745159911134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1344000 -9097.5583 -9097.5583 -9259.5572 -9259.5572 313.39793 313.39793 95910.265 95910.265 -3270.6638 -3270.6638 1345000 -9096.5673 -9096.5673 -9256.137 -9256.137 308.69831 308.69831 95801.877 95801.877 1544.8234 1544.8234 Loop time of 19.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.490 ns/day, 5.345 hours/ns, 51.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.026 | 19.026 | 19.026 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546160 ave 546160 max 546160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546160 Ave neighs/atom = 136.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244774409584, Press = 0.801329771438397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1345000 -9096.5673 -9096.5673 -9256.137 -9256.137 308.69831 308.69831 95801.877 95801.877 1544.8234 1544.8234 1346000 -9092.5802 -9092.5802 -9255.0914 -9255.0914 314.38899 314.38899 95756.618 95756.618 2436.0804 2436.0804 Loop time of 18.4245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.81 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546966 ave 546966 max 546966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546966 Ave neighs/atom = 136.742 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.244738596627, Press = 0.779727309809546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1346000 -9092.5802 -9092.5802 -9255.0914 -9255.0914 314.38899 314.38899 95756.618 95756.618 2436.0804 2436.0804 1347000 -9092.0934 -9092.0934 -9254.6293 -9254.6293 314.43668 314.43668 95796.475 95796.475 595.54226 595.54226 Loop time of 19.02 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 98.78 Neigh | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.09 Comm | 0.044737 | 0.044737 | 0.044737 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546888 ave 546888 max 546888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546888 Ave neighs/atom = 136.722 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243705046562, Press = 0.789155311545024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1347000 -9092.0934 -9092.0934 -9254.6293 -9254.6293 314.43668 314.43668 95796.475 95796.475 595.54226 595.54226 1348000 -9104.0155 -9104.0155 -9259.6567 -9259.6567 301.09844 301.09844 95786.988 95786.988 -629.93135 -629.93135 Loop time of 19.0478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.500 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15198 | 0.15198 | 0.15198 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547344 ave 547344 max 547344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547344 Ave neighs/atom = 136.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242647104127, Press = 0.779038313649043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1348000 -9104.0155 -9104.0155 -9259.6567 -9259.6567 301.09844 301.09844 95786.988 95786.988 -629.93135 -629.93135 1349000 -9094.0127 -9094.0127 -9258.6132 -9258.6132 318.43068 318.43068 95867.391 95867.391 354.7757 354.7757 Loop time of 19.5777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.438 hours/ns, 51.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.361 | 19.361 | 19.361 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043993 | 0.043993 | 0.043993 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.78 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547318 ave 547318 max 547318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547318 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241493249029, Press = 0.803436189463265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1349000 -9094.0127 -9094.0127 -9258.6132 -9258.6132 318.43068 318.43068 95867.391 95867.391 354.7757 354.7757 1350000 -9090.1639 -9090.1639 -9253.75 -9253.75 316.46846 316.46846 95700.265 95700.265 3244.1149 3244.1149 Loop time of 19.2514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.037 | 19.037 | 19.037 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546642 ave 546642 max 546642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546642 Ave neighs/atom = 136.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241053033286, Press = 0.80817295683503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1350000 -9090.1639 -9090.1639 -9253.75 -9253.75 316.46846 316.46846 95700.265 95700.265 3244.1149 3244.1149 1351000 -9097.6641 -9097.6641 -9258.0564 -9258.0564 310.28977 310.28977 95788.759 95788.759 2164.7846 2164.7846 Loop time of 18.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.210 hours/ns, 53.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.545 | 18.545 | 18.545 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043455 | 0.043455 | 0.043455 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547738 ave 547738 max 547738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547738 Ave neighs/atom = 136.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24271401342, Press = 0.797543138339001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1351000 -9097.6641 -9097.6641 -9258.0564 -9258.0564 310.28977 310.28977 95788.759 95788.759 2164.7846 2164.7846 1352000 -9092.3959 -9092.3959 -9255.4957 -9255.4957 315.52759 315.52759 95825.652 95825.652 -139.40901 -139.40901 Loop time of 18.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042711 | 0.042711 | 0.042711 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547216 ave 547216 max 547216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547216 Ave neighs/atom = 136.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242771077475, Press = 0.782108787178158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1352000 -9092.3959 -9092.3959 -9255.4957 -9255.4957 315.52759 315.52759 95825.652 95825.652 -139.40901 -139.40901 1353000 -9102.8743 -9102.8743 -9261.1212 -9261.1212 306.13938 306.13938 95840.321 95840.321 -1093.807 -1093.807 Loop time of 18.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.51 | 18.51 | 18.51 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043344 | 0.043344 | 0.043344 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547104 ave 547104 max 547104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547104 Ave neighs/atom = 136.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241539827526, Press = 0.782464779674572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1353000 -9102.8743 -9102.8743 -9261.1212 -9261.1212 306.13938 306.13938 95840.321 95840.321 -1093.807 -1093.807 1354000 -9093.4845 -9093.4845 -9258.2127 -9258.2127 318.67776 318.67776 95816.493 95816.493 640.26238 640.26238 Loop time of 18.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.132 hours/ns, 54.125 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.265 | 18.265 | 18.265 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042678 | 0.042678 | 0.042678 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546796 ave 546796 max 546796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546796 Ave neighs/atom = 136.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241104817703, Press = 0.773609715367502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1354000 -9093.4845 -9093.4845 -9258.2127 -9258.2127 318.67776 318.67776 95816.493 95816.493 640.26238 640.26238 1355000 -9099.9337 -9099.9337 -9262.0658 -9262.0658 313.65552 313.65552 95892.374 95892.374 -661.23427 -661.23427 Loop time of 18.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 98.75 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.10 Comm | 0.043121 | 0.043121 | 0.043121 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546772 ave 546772 max 546772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546772 Ave neighs/atom = 136.693 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239831653826, Press = 0.797154207460675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1355000 -9099.9337 -9099.9337 -9262.0658 -9262.0658 313.65552 313.65552 95892.374 95892.374 -661.23427 -661.23427 1356000 -9093.9544 -9093.9544 -9259.2727 -9259.2727 319.81945 319.81945 95807.521 95807.521 3144.9884 3144.9884 Loop time of 18.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.532 | 18.532 | 18.532 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.80 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546486 ave 546486 max 546486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546486 Ave neighs/atom = 136.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238923119461, Press = 0.77647071333704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1356000 -9093.9544 -9093.9544 -9259.2727 -9259.2727 319.81945 319.81945 95807.521 95807.521 3144.9884 3144.9884 1357000 -9096.9097 -9096.9097 -9258.3779 -9258.3779 312.3712 312.3712 95925.553 95925.553 -1653.2729 -1653.2729 Loop time of 18.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546980 ave 546980 max 546980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546980 Ave neighs/atom = 136.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239178193378, Press = 0.787277640053621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1357000 -9096.9097 -9096.9097 -9258.3779 -9258.3779 312.3712 312.3712 95925.553 95925.553 -1653.2729 -1653.2729 1358000 -9096.4803 -9096.4803 -9258.4957 -9258.4957 313.42975 313.42975 95837.995 95837.995 2076.9356 2076.9356 Loop time of 19.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 98.78 Neigh | 0.018531 | 0.018531 | 0.018531 | 0.0 | 0.10 Comm | 0.04372 | 0.04372 | 0.04372 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546828 ave 546828 max 546828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546828 Ave neighs/atom = 136.707 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238599652715, Press = 0.785695565984996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1358000 -9096.4803 -9096.4803 -9258.4957 -9258.4957 313.42975 313.42975 95837.995 95837.995 2076.9356 2076.9356 1359000 -9099.722 -9099.722 -9260.1391 -9260.1391 310.33783 310.33783 95831.258 95831.258 2804.4028 2804.4028 Loop time of 19.0627 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.295 hours/ns, 52.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.79 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547254 ave 547254 max 547254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547254 Ave neighs/atom = 136.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237035910567, Press = 0.779172440468796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1359000 -9099.722 -9099.722 -9260.1391 -9260.1391 310.33783 310.33783 95831.258 95831.258 2804.4028 2804.4028 1360000 -9094.5042 -9094.5042 -9259.3772 -9259.3772 318.95803 318.95803 95783.572 95783.572 931.66023 931.66023 Loop time of 18.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.134 hours/ns, 54.101 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547098 ave 547098 max 547098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547098 Ave neighs/atom = 136.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235664259536, Press = 0.77652851302295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1360000 -9094.5042 -9094.5042 -9259.3772 -9259.3772 318.95803 318.95803 95783.572 95783.572 931.66023 931.66023 1361000 -9097.5316 -9097.5316 -9256.7179 -9256.7179 307.95661 307.95661 95884.011 95884.011 2659.019 2659.019 Loop time of 19.3621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.462 ns/day, 5.378 hours/ns, 51.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 98.80 Neigh | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.09 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.78 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547174 ave 547174 max 547174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547174 Ave neighs/atom = 136.793 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235795082159, Press = 0.779105749215972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1361000 -9097.5316 -9097.5316 -9256.7179 -9256.7179 307.95661 307.95661 95884.011 95884.011 2659.019 2659.019 1362000 -9093.8775 -9093.8775 -9256.1293 -9256.1293 313.8871 313.8871 95813.977 95813.977 1094.6523 1094.6523 Loop time of 19.0863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546524 ave 546524 max 546524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546524 Ave neighs/atom = 136.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237030615647, Press = 0.777910840044797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1362000 -9093.8775 -9093.8775 -9256.1293 -9256.1293 313.8871 313.8871 95813.977 95813.977 1094.6523 1094.6523 1363000 -9091.6243 -9091.6243 -9253.9851 -9253.9851 314.09796 314.09796 95854.077 95854.077 -524.55569 -524.55569 Loop time of 17.987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.996 hours/ns, 55.596 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.779 | 17.779 | 17.779 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547268 ave 547268 max 547268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547268 Ave neighs/atom = 136.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237238763969, Press = 0.791994136622241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1363000 -9091.6243 -9091.6243 -9253.9851 -9253.9851 314.09796 314.09796 95854.077 95854.077 -524.55569 -524.55569 1364000 -9099.0368 -9099.0368 -9260.5455 -9260.5455 312.44946 312.44946 95829.016 95829.016 -374.28417 -374.28417 Loop time of 18.0188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042364 | 0.042364 | 0.042364 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546720 ave 546720 max 546720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546720 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236724946758, Press = 0.794158420838225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1364000 -9099.0368 -9099.0368 -9260.5455 -9260.5455 312.44946 312.44946 95829.016 95829.016 -374.28417 -374.28417 1365000 -9093.0762 -9093.0762 -9257.3194 -9257.3194 317.73957 317.73957 95801.035 95801.035 -476.95011 -476.95011 Loop time of 19.0992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.867 | 18.867 | 18.867 | 0.0 | 98.78 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 0.10 Comm | 0.043583 | 0.043583 | 0.043583 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.79 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546950 ave 546950 max 546950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546950 Ave neighs/atom = 136.738 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236646728678, Press = 0.787268230240251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1365000 -9093.0762 -9093.0762 -9257.3194 -9257.3194 317.73957 317.73957 95801.035 95801.035 -476.95011 -476.95011 1366000 -9099.8047 -9099.8047 -9259.1847 -9259.1847 308.33139 308.33139 95845.091 95845.091 -1915.4043 -1915.4043 Loop time of 18.5065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.141 hours/ns, 54.035 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.296 | 18.296 | 18.296 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042905 | 0.042905 | 0.042905 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547374 ave 547374 max 547374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547374 Ave neighs/atom = 136.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237067995057, Press = 0.766355107578963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1366000 -9099.8047 -9099.8047 -9259.1847 -9259.1847 308.33139 308.33139 95845.091 95845.091 -1915.4043 -1915.4043 1367000 -9094.9145 -9094.9145 -9259.1459 -9259.1459 317.71687 317.71687 95805.134 95805.134 386.08248 386.08248 Loop time of 18.4448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.216 | 18.216 | 18.216 | 0.0 | 98.76 Neigh | 0.018442 | 0.018442 | 0.018442 | 0.0 | 0.10 Comm | 0.042785 | 0.042785 | 0.042785 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546766 ave 546766 max 546766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546766 Ave neighs/atom = 136.691 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235568479806, Press = 0.787459114180364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1367000 -9094.9145 -9094.9145 -9259.1459 -9259.1459 317.71687 317.71687 95805.134 95805.134 386.08248 386.08248 1368000 -9099.9074 -9099.9074 -9258.7334 -9258.7334 307.25958 307.25958 95901.815 95901.815 -760.1128 -760.1128 Loop time of 18.645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.433 | 18.433 | 18.433 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042888 | 0.042888 | 0.042888 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546868 ave 546868 max 546868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546868 Ave neighs/atom = 136.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234804362971, Press = 0.760088021139318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1368000 -9099.9074 -9099.9074 -9258.7334 -9258.7334 307.25958 307.25958 95901.815 95901.815 -760.1128 -760.1128 1369000 -9091.1204 -9091.1204 -9253.4798 -9253.4798 314.09535 314.09535 95790.553 95790.553 4131.2552 4131.2552 Loop time of 17.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 4.816 ns/day, 4.984 hours/ns, 55.737 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.733 | 17.733 | 17.733 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546492 ave 546492 max 546492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546492 Ave neighs/atom = 136.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2340022364, Press = 0.790749771927697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1369000 -9091.1204 -9091.1204 -9253.4798 -9253.4798 314.09535 314.09535 95790.553 95790.553 4131.2552 4131.2552 1370000 -9098.4028 -9098.4028 -9259.3933 -9259.3933 311.44693 311.44693 95891.515 95891.515 -2311.5067 -2311.5067 Loop time of 18.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.516 | 18.516 | 18.516 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547322 ave 547322 max 547322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547322 Ave neighs/atom = 136.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234827722618, Press = 0.774948162799599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1370000 -9098.4028 -9098.4028 -9259.3933 -9259.3933 311.44693 311.44693 95891.515 95891.515 -2311.5067 -2311.5067 1371000 -9092.3528 -9092.3528 -9257.1711 -9257.1711 318.85218 318.85218 95778.708 95778.708 -842.66123 -842.66123 Loop time of 18.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.698 | 18.698 | 18.698 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546310 ave 546310 max 546310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546310 Ave neighs/atom = 136.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235113632578, Press = 0.809150054066102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1371000 -9092.3528 -9092.3528 -9257.1711 -9257.1711 318.85218 318.85218 95778.708 95778.708 -842.66123 -842.66123 1372000 -9098.8953 -9098.8953 -9260.5124 -9260.5124 312.65922 312.65922 95849.746 95849.746 -124.28309 -124.28309 Loop time of 17.7166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.444 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.51 | 17.51 | 17.51 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042035 | 0.042035 | 0.042035 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.83 Other | | 0.01804 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547048 ave 547048 max 547048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547048 Ave neighs/atom = 136.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235776313407, Press = 0.794040231024901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1372000 -9098.8953 -9098.8953 -9260.5124 -9260.5124 312.65922 312.65922 95849.746 95849.746 -124.28309 -124.28309 1373000 -9096.6928 -9096.6928 -9256.9625 -9256.9625 310.05262 310.05262 95853.122 95853.122 -230.99349 -230.99349 Loop time of 18.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.063 hours/ns, 54.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042626 | 0.042626 | 0.042626 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546938 ave 546938 max 546938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546938 Ave neighs/atom = 136.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235529202861, Press = 0.790818729852136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1373000 -9096.6928 -9096.6928 -9256.9625 -9256.9625 310.05262 310.05262 95853.122 95853.122 -230.99349 -230.99349 1374000 -9103.5814 -9103.5814 -9266.3696 -9266.3696 314.92493 314.92493 95724.49 95724.49 2377.7841 2377.7841 Loop time of 18.5425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.331 | 18.331 | 18.331 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546638 ave 546638 max 546638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546638 Ave neighs/atom = 136.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23525087591, Press = 0.768285502353114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1374000 -9103.5814 -9103.5814 -9266.3696 -9266.3696 314.92493 314.92493 95724.49 95724.49 2377.7841 2377.7841 1375000 -9097.0669 -9097.0669 -9259.5003 -9259.5003 314.23845 314.23845 95874.897 95874.897 -2384.1139 -2384.1139 Loop time of 18.8554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.61 | 18.61 | 18.61 | 0.0 | 98.70 Neigh | 0.031365 | 0.031365 | 0.031365 | 0.0 | 0.17 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15246 | 0.15246 | 0.15246 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546704 ave 546704 max 546704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546704 Ave neighs/atom = 136.676 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234406206743, Press = 0.775840923345432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1375000 -9097.0669 -9097.0669 -9259.5003 -9259.5003 314.23845 314.23845 95874.897 95874.897 -2384.1139 -2384.1139 1376000 -9097.304 -9097.304 -9258.4706 -9258.4706 311.78774 311.78774 95950.841 95950.841 -1395.0535 -1395.0535 Loop time of 18.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.056 | 18.056 | 18.056 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.81 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547046 ave 547046 max 547046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547046 Ave neighs/atom = 136.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234766882891, Press = 0.777366728929576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1376000 -9097.304 -9097.304 -9258.4706 -9258.4706 311.78774 311.78774 95950.841 95950.841 -1395.0535 -1395.0535 1377000 -9103.1436 -9103.1436 -9260.8862 -9260.8862 305.16377 305.16377 95895.613 95895.613 -1335.1593 -1335.1593 Loop time of 19.4329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.459 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546132 ave 546132 max 546132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546132 Ave neighs/atom = 136.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23550396687, Press = 0.776120244121304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1377000 -9103.1436 -9103.1436 -9260.8862 -9260.8862 305.16377 305.16377 95895.613 95895.613 -1335.1593 -1335.1593 1378000 -9096.922 -9096.922 -9258.4597 -9258.4597 312.50561 312.50561 95956.055 95956.055 160.61986 160.61986 Loop time of 18.6873 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.475 | 18.475 | 18.475 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546488 ave 546488 max 546488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546488 Ave neighs/atom = 136.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235399482015, Press = 0.762931623198882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1378000 -9096.922 -9096.922 -9258.4597 -9258.4597 312.50561 312.50561 95956.055 95956.055 160.61986 160.61986 1379000 -9097.1627 -9097.1627 -9259.3851 -9259.3851 313.83013 313.83013 95846.61 95846.61 684.32346 684.32346 Loop time of 18.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 18.737 | 18.737 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043584 | 0.043584 | 0.043584 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15133 | 0.15133 | 0.15133 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546302 ave 546302 max 546302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546302 Ave neighs/atom = 136.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23677115676, Press = 0.787357577708675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1379000 -9097.1627 -9097.1627 -9259.3851 -9259.3851 313.83013 313.83013 95846.61 95846.61 684.32346 684.32346 1380000 -9098.1236 -9098.1236 -9258.9196 -9258.9196 311.07084 311.07084 95898.582 95898.582 -1375.6819 -1375.6819 Loop time of 18.3692 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.103 hours/ns, 54.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.159 | 18.159 | 18.159 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042782 | 0.042782 | 0.042782 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546818 ave 546818 max 546818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546818 Ave neighs/atom = 136.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237362179591, Press = 0.768149126502704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1380000 -9098.1236 -9098.1236 -9258.9196 -9258.9196 311.07084 311.07084 95898.582 95898.582 -1375.6819 -1375.6819 1381000 -9101.9934 -9101.9934 -9264.1033 -9264.1033 313.6126 313.6126 95908.85 95908.85 -1896.5149 -1896.5149 Loop time of 19.1863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546668 ave 546668 max 546668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546668 Ave neighs/atom = 136.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23835737608, Press = 0.799995915077744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1381000 -9101.9934 -9101.9934 -9264.1033 -9264.1033 313.6126 313.6126 95908.85 95908.85 -1896.5149 -1896.5149 1382000 -9095.9334 -9095.9334 -9258.3193 -9258.3193 314.14658 314.14658 95898.614 95898.614 -902.51106 -902.51106 Loop time of 17.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.109 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.305 | 17.305 | 17.305 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041835 | 0.041835 | 0.041835 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.83 Other | | 0.01808 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546446 ave 546446 max 546446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546446 Ave neighs/atom = 136.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238090127618, Press = 0.775566194639219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1382000 -9095.9334 -9095.9334 -9258.3193 -9258.3193 314.14658 314.14658 95898.614 95898.614 -902.51106 -902.51106 1383000 -9101.0429 -9101.0429 -9260.3294 -9260.3294 308.15045 308.15045 95991.579 95991.579 -2768.769 -2768.769 Loop time of 18.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043383 | 0.043383 | 0.043383 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546706 ave 546706 max 546706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546706 Ave neighs/atom = 136.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237967860611, Press = 0.767399238591553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1383000 -9101.0429 -9101.0429 -9260.3294 -9260.3294 308.15045 308.15045 95991.579 95991.579 -2768.769 -2768.769 1384000 -9098.1502 -9098.1502 -9258.5513 -9258.5513 310.30687 310.30687 95834.09 95834.09 671.32412 671.32412 Loop time of 18.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.007 hours/ns, 55.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.815 | 17.815 | 17.815 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14753 | 0.14753 | 0.14753 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546030 ave 546030 max 546030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546030 Ave neighs/atom = 136.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237959719927, Press = 0.780721418481688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1384000 -9098.1502 -9098.1502 -9258.5513 -9258.5513 310.30687 310.30687 95834.09 95834.09 671.32412 671.32412 1385000 -9099.1014 -9099.1014 -9259.2193 -9259.2193 309.7591 309.7591 95901.098 95901.098 826.23178 826.23178 Loop time of 18.9449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.561 ns/day, 5.262 hours/ns, 52.785 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546930 ave 546930 max 546930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546930 Ave neighs/atom = 136.732 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238731743256, Press = 0.779480906154781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1385000 -9099.1014 -9099.1014 -9259.2193 -9259.2193 309.7591 309.7591 95901.098 95901.098 826.23178 826.23178 1386000 -9097.8571 -9097.8571 -9259.615 -9259.615 312.93177 312.93177 95864.426 95864.426 1079.3557 1079.3557 Loop time of 18.5188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 53.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042907 | 0.042907 | 0.042907 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546376 ave 546376 max 546376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546376 Ave neighs/atom = 136.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239124600101, Press = 0.753635140032897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1386000 -9097.8571 -9097.8571 -9259.615 -9259.615 312.93177 312.93177 95864.426 95864.426 1079.3557 1079.3557 1387000 -9095.5322 -9095.5322 -9260.0298 -9260.0298 318.23182 318.23182 95963.645 95963.645 -3397.7241 -3397.7241 Loop time of 18.0099 on 1 procs for 1000 steps with 4000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.802 | 17.802 | 17.802 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042152 | 0.042152 | 0.042152 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546898 ave 546898 max 546898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546898 Ave neighs/atom = 136.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240153391832, Press = 0.745197564330801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1387000 -9095.5322 -9095.5322 -9260.0298 -9260.0298 318.23182 318.23182 95963.645 95963.645 -3397.7241 -3397.7241 1388000 -9101.5506 -9101.5506 -9259.9209 -9259.9209 306.37795 306.37795 95932.357 95932.357 1005.0833 1005.0833 Loop time of 18.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.503 | 18.503 | 18.503 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546186 ave 546186 max 546186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546186 Ave neighs/atom = 136.547 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240182370052, Press = 0.763503478736229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1388000 -9101.5506 -9101.5506 -9259.9209 -9259.9209 306.37795 306.37795 95932.357 95932.357 1005.0833 1005.0833 1389000 -9094.9167 -9094.9167 -9257.054 -9257.054 313.6656 313.6656 95873.933 95873.933 1355.892 1355.892 Loop time of 18.9909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.778 | 18.778 | 18.778 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546438 ave 546438 max 546438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546438 Ave neighs/atom = 136.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240410220537, Press = 0.781152437103623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1389000 -9094.9167 -9094.9167 -9257.054 -9257.054 313.6656 313.6656 95873.933 95873.933 1355.892 1355.892 1390000 -9099.8291 -9099.8291 -9262.9283 -9262.9283 315.52656 315.52656 95894.009 95894.009 1773.996 1773.996 Loop time of 19.3045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.09 | 19.09 | 19.09 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 0.78 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546758 ave 546758 max 546758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546758 Ave neighs/atom = 136.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240349497426, Press = 0.781589148158482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1390000 -9099.8291 -9099.8291 -9262.9283 -9262.9283 315.52656 315.52656 95894.009 95894.009 1773.996 1773.996 1391000 -9096.6959 -9096.6959 -9258.4056 -9258.4056 312.83841 312.83841 95829.201 95829.201 -1340.8934 -1340.8934 Loop time of 17.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.151 | 17.151 | 17.151 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041617 | 0.041617 | 0.041617 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.84 Other | | 0.01798 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546792 ave 546792 max 546792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546792 Ave neighs/atom = 136.698 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239152589653, Press = 0.762232466086548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1391000 -9096.6959 -9096.6959 -9258.4056 -9258.4056 312.83841 312.83841 95829.201 95829.201 -1340.8934 -1340.8934 1392000 -9101.6147 -9101.6147 -9262.6343 -9262.6343 311.50334 311.50334 95838.414 95838.414 -2585.577 -2585.577 Loop time of 18.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.771 | 18.771 | 18.771 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547036 ave 547036 max 547036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547036 Ave neighs/atom = 136.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23895810577, Press = 0.786009368817743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1392000 -9101.6147 -9101.6147 -9262.6343 -9262.6343 311.50334 311.50334 95838.414 95838.414 -2585.577 -2585.577 1393000 -9098.371 -9098.371 -9259.9233 -9259.9233 312.53386 312.53386 95948.093 95948.093 -1498.8681 -1498.8681 Loop time of 19.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.434 hours/ns, 51.119 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.346 | 19.346 | 19.346 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043926 | 0.043926 | 0.043926 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.78 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546744 ave 546744 max 546744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546744 Ave neighs/atom = 136.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240214981597, Press = 0.768809668619952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1393000 -9098.371 -9098.371 -9259.9233 -9259.9233 312.53386 312.53386 95948.093 95948.093 -1498.8681 -1498.8681 1394000 -9095.309 -9095.309 -9257.8925 -9257.8925 314.52887 314.52887 95913.441 95913.441 -1584.0221 -1584.0221 Loop time of 18.1376 on 1 procs for 1000 steps with 4000 atoms Performance: 4.764 ns/day, 5.038 hours/ns, 55.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.929 | 17.929 | 17.929 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042343 | 0.042343 | 0.042343 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546204 ave 546204 max 546204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546204 Ave neighs/atom = 136.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240482591221, Press = 0.768403414836153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1394000 -9095.309 -9095.309 -9257.8925 -9257.8925 314.52887 314.52887 95913.441 95913.441 -1584.0221 -1584.0221 1395000 -9098.8629 -9098.8629 -9258.3464 -9258.3464 308.53161 308.53161 95830.622 95830.622 -281.79449 -281.79449 Loop time of 18.0494 on 1 procs for 1000 steps with 4000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.841 | 17.841 | 17.841 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042307 | 0.042307 | 0.042307 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546696 ave 546696 max 546696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546696 Ave neighs/atom = 136.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241761923032, Press = 0.791452612547447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1395000 -9098.8629 -9098.8629 -9258.3464 -9258.3464 308.53161 308.53161 95830.622 95830.622 -281.79449 -281.79449 1396000 -9099.2256 -9099.2256 -9263.3469 -9263.3469 317.50371 317.50371 95885.716 95885.716 -3063.5383 -3063.5383 Loop time of 18.1302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.766 ns/day, 5.036 hours/ns, 55.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.921 | 17.921 | 17.921 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547076 ave 547076 max 547076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547076 Ave neighs/atom = 136.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24187496773, Press = 0.757358015229474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1396000 -9099.2256 -9099.2256 -9263.3469 -9263.3469 317.50371 317.50371 95885.716 95885.716 -3063.5383 -3063.5383 1397000 -9101.3105 -9101.3105 -9262.5216 -9262.5216 311.87373 311.87373 95914.134 95914.134 -221.27045 -221.27045 Loop time of 18.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.63 | 18.63 | 18.63 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043265 | 0.043265 | 0.043265 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546614 ave 546614 max 546614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546614 Ave neighs/atom = 136.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243521997426, Press = 0.781680743758616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1397000 -9101.3105 -9101.3105 -9262.5216 -9262.5216 311.87373 311.87373 95914.134 95914.134 -221.27045 -221.27045 1398000 -9097.0357 -9097.0357 -9264.2172 -9264.2172 323.42402 323.42402 95849.49 95849.49 -1817.0125 -1817.0125 Loop time of 17.99 on 1 procs for 1000 steps with 4000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042407 | 0.042407 | 0.042407 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546320 ave 546320 max 546320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546320 Ave neighs/atom = 136.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242599286848, Press = 0.798425132137755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1398000 -9097.0357 -9097.0357 -9264.2172 -9264.2172 323.42402 323.42402 95849.49 95849.49 -1817.0125 -1817.0125 1399000 -9104.801 -9104.801 -9264.8199 -9264.8199 309.56732 309.56732 95937.304 95937.304 -2547.6284 -2547.6284 Loop time of 17.9487 on 1 procs for 1000 steps with 4000 atoms Performance: 4.814 ns/day, 4.986 hours/ns, 55.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.741 | 17.741 | 17.741 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042418 | 0.042418 | 0.042418 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546800 ave 546800 max 546800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546800 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241198932398, Press = 0.788947501078591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1399000 -9104.801 -9104.801 -9264.8199 -9264.8199 309.56732 309.56732 95937.304 95937.304 -2547.6284 -2547.6284 1400000 -9098.9397 -9098.9397 -9261.0523 -9261.0523 313.61766 313.61766 95847.266 95847.266 602.07599 602.07599 Loop time of 18.8197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.591 ns/day, 5.228 hours/ns, 53.136 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.607 | 18.607 | 18.607 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043215 | 0.043215 | 0.043215 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546274 ave 546274 max 546274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546274 Ave neighs/atom = 136.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240639106582, Press = 0.776107033128372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1400000 -9098.9397 -9098.9397 -9261.0523 -9261.0523 313.61766 313.61766 95847.266 95847.266 602.07599 602.07599 1401000 -9100.0154 -9100.0154 -9261.0337 -9261.0337 311.50073 311.50073 95869.095 95869.095 142.25629 142.25629 Loop time of 19.4859 on 1 procs for 1000 steps with 4000 atoms Performance: 4.434 ns/day, 5.413 hours/ns, 51.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.82 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 0.07 Comm | 0.044041 | 0.044041 | 0.044041 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546538 ave 546538 max 546538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546538 Ave neighs/atom = 136.635 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239713637674, Press = 0.785271723536367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1401000 -9100.0154 -9100.0154 -9261.0337 -9261.0337 311.50073 311.50073 95869.095 95869.095 142.25629 142.25629 1402000 -9094.5429 -9094.5429 -9257.4894 -9257.4894 315.23103 315.23103 95885.452 95885.452 -579.29705 -579.29705 Loop time of 18.5366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.326 | 18.326 | 18.326 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042872 | 0.042872 | 0.042872 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546752 ave 546752 max 546752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546752 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240870960386, Press = 0.800272215266953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1402000 -9094.5429 -9094.5429 -9257.4894 -9257.4894 315.23103 315.23103 95885.452 95885.452 -579.29705 -579.29705 1403000 -9096.8052 -9096.8052 -9260.4249 -9260.4249 316.53348 316.53348 95839.597 95839.597 389.75537 389.75537 Loop time of 18.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.049 hours/ns, 55.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546730 ave 546730 max 546730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546730 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240754817864, Press = 0.773862562587361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1403000 -9096.8052 -9096.8052 -9260.4249 -9260.4249 316.53348 316.53348 95839.597 95839.597 389.75537 389.75537 1404000 -9104.7447 -9104.7447 -9263.8465 -9263.8465 307.79321 307.79321 95953.346 95953.346 -2688.6878 -2688.6878 Loop time of 18.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.140 hours/ns, 54.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546730 ave 546730 max 546730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546730 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240150532624, Press = 0.753296394340588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1404000 -9104.7447 -9104.7447 -9263.8465 -9263.8465 307.79321 307.79321 95953.346 95953.346 -2688.6878 -2688.6878 1405000 -9098.1655 -9098.1655 -9259.1536 -9259.1536 311.44237 311.44237 95897.687 95897.687 -4166.1018 -4166.1018 Loop time of 18.6064 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.395 | 18.395 | 18.395 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.81 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546382 ave 546382 max 546382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546382 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239200053569, Press = 0.763311549054139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1405000 -9098.1655 -9098.1655 -9259.1536 -9259.1536 311.44237 311.44237 95897.687 95897.687 -4166.1018 -4166.1018 1406000 -9104.457 -9104.457 -9262.1604 -9262.1604 305.08797 305.08797 95941.854 95941.854 314.02418 314.02418 Loop time of 18.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042673 | 0.042673 | 0.042673 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546506 ave 546506 max 546506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546506 Ave neighs/atom = 136.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237890583831, Press = 0.756662947833828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1406000 -9104.457 -9104.457 -9262.1604 -9262.1604 305.08797 305.08797 95941.854 95941.854 314.02418 314.02418 1407000 -9097.8707 -9097.8707 -9263.4663 -9263.4663 320.35591 320.35591 95914.056 95914.056 -458.02162 -458.02162 Loop time of 19.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.458 hours/ns, 50.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546362 ave 546362 max 546362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546362 Ave neighs/atom = 136.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237244763107, Press = 0.770295676098223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1407000 -9097.8707 -9097.8707 -9263.4663 -9263.4663 320.35591 320.35591 95914.056 95914.056 -458.02162 -458.02162 1408000 -9095.1651 -9095.1651 -9260.229 -9260.229 319.3273 319.3273 95826.832 95826.832 1065.9268 1065.9268 Loop time of 18.1109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.771 ns/day, 5.031 hours/ns, 55.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.89 | 17.89 | 17.89 | 0.0 | 98.78 Neigh | 0.013187 | 0.013187 | 0.013187 | 0.0 | 0.07 Comm | 0.042554 | 0.042554 | 0.042554 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14717 | 0.14717 | 0.14717 | 0.0 | 0.81 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546934 ave 546934 max 546934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546934 Ave neighs/atom = 136.733 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237158853895, Press = 0.754146892900278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1408000 -9095.1651 -9095.1651 -9260.229 -9260.229 319.3273 319.3273 95826.832 95826.832 1065.9268 1065.9268 1409000 -9100.7614 -9100.7614 -9259.452 -9259.452 306.99766 306.99766 95852.013 95852.013 1074.7372 1074.7372 Loop time of 18.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.048 hours/ns, 55.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.947 | 17.947 | 17.947 | 0.0 | 98.75 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 0.10 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546576 ave 546576 max 546576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546576 Ave neighs/atom = 136.644 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237548515114, Press = 0.760048323069539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1409000 -9100.7614 -9100.7614 -9259.452 -9259.452 306.99766 306.99766 95852.013 95852.013 1074.7372 1074.7372 1410000 -9099.3891 -9099.3891 -9261.7783 -9261.7783 314.15281 314.15281 95895.521 95895.521 -955.39321 -955.39321 Loop time of 18.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.100 hours/ns, 54.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.152 | 18.152 | 18.152 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14851 | 0.14851 | 0.14851 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546916 ave 546916 max 546916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546916 Ave neighs/atom = 136.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236571081751, Press = 0.756904566060611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1410000 -9099.3891 -9099.3891 -9261.7783 -9261.7783 314.15281 314.15281 95895.521 95895.521 -955.39321 -955.39321 1411000 -9100.1453 -9100.1453 -9258.7105 -9258.7105 306.75497 306.75497 95905.166 95905.166 -908.07795 -908.07795 Loop time of 18.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.360 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.855 | 17.855 | 17.855 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042609 | 0.042609 | 0.042609 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546714 ave 546714 max 546714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546714 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236927574182, Press = 0.751128790604116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1411000 -9100.1453 -9100.1453 -9258.7105 -9258.7105 306.75497 306.75497 95905.166 95905.166 -908.07795 -908.07795 1412000 -9096.6376 -9096.6376 -9258.3926 -9258.3926 312.92609 312.92609 95891.281 95891.281 -1610.4951 -1610.4951 Loop time of 18.3436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.82 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236666028457, Press = 0.759839894443858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1412000 -9096.6376 -9096.6376 -9258.3926 -9258.3926 312.92609 312.92609 95891.281 95891.281 -1610.4951 -1610.4951 1413000 -9099.0289 -9099.0289 -9259.9553 -9259.9553 311.32304 311.32304 95991.593 95991.593 -1593.1619 -1593.1619 Loop time of 17.7942 on 1 procs for 1000 steps with 4000 atoms Performance: 4.856 ns/day, 4.943 hours/ns, 56.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04222 | 0.04222 | 0.04222 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.82 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546618 ave 546618 max 546618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546618 Ave neighs/atom = 136.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236920785654, Press = 0.769625404645044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1413000 -9099.0289 -9099.0289 -9259.9553 -9259.9553 311.32304 311.32304 95991.593 95991.593 -1593.1619 -1593.1619 1414000 -9096.3152 -9096.3152 -9259.5193 -9259.5193 315.72926 315.72926 95921.395 95921.395 426.92661 426.92661 Loop time of 19.0348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546190 ave 546190 max 546190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546190 Ave neighs/atom = 136.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237619454956, Press = 0.756805924910498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1414000 -9096.3152 -9096.3152 -9259.5193 -9259.5193 315.72926 315.72926 95921.395 95921.395 426.92661 426.92661 1415000 -9102.8113 -9102.8113 -9264.4362 -9264.4362 312.67435 312.67435 95852.226 95852.226 2463.0876 2463.0876 Loop time of 18.4769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.132 hours/ns, 54.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042875 | 0.042875 | 0.042875 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546346 ave 546346 max 546346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546346 Ave neighs/atom = 136.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237783986934, Press = 0.746024947936782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1415000 -9102.8113 -9102.8113 -9264.4362 -9264.4362 312.67435 312.67435 95852.226 95852.226 2463.0876 2463.0876 1416000 -9094.4028 -9094.4028 -9255.4321 -9255.4321 311.52215 311.52215 95978.763 95978.763 -2885.4959 -2885.4959 Loop time of 18.2928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.666 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044381 | 0.044381 | 0.044381 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546780 ave 546780 max 546780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546780 Ave neighs/atom = 136.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238551140911, Press = 0.768166068912698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1416000 -9094.4028 -9094.4028 -9255.4321 -9255.4321 311.52215 311.52215 95978.763 95978.763 -2885.4959 -2885.4959 1417000 -9101.1107 -9101.1107 -9262.4289 -9262.4289 312.0809 312.0809 95854.96 95854.96 723.93243 723.93243 Loop time of 19.5705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.415 ns/day, 5.436 hours/ns, 51.097 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.354 | 19.354 | 19.354 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044018 | 0.044018 | 0.044018 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.78 Other | | 0.01932 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545962 ave 545962 max 545962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545962 Ave neighs/atom = 136.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239496246353, Press = 0.763313628116448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1417000 -9101.1107 -9101.1107 -9262.4289 -9262.4289 312.0809 312.0809 95854.96 95854.96 723.93243 723.93243 1418000 -9095.1549 -9095.1549 -9258.7717 -9258.7717 316.52783 316.52783 95956.754 95956.754 1397.8793 1397.8793 Loop time of 18.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546840 ave 546840 max 546840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546840 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240160472686, Press = 0.759926075833445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1418000 -9095.1549 -9095.1549 -9258.7717 -9258.7717 316.52783 316.52783 95956.754 95956.754 1397.8793 1397.8793 1419000 -9098.7547 -9098.7547 -9261.9166 -9261.9166 315.64779 315.64779 95918.341 95918.341 -1390.6304 -1390.6304 Loop time of 19.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.567 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.177 | 19.177 | 19.177 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043592 | 0.043592 | 0.043592 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546162 ave 546162 max 546162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546162 Ave neighs/atom = 136.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240246247451, Press = 0.744772011408977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1419000 -9098.7547 -9098.7547 -9261.9166 -9261.9166 315.64779 315.64779 95918.341 95918.341 -1390.6304 -1390.6304 1420000 -9097.0753 -9097.0753 -9262.1247 -9262.1247 319.29915 319.29915 95883.494 95883.494 333.84149 333.84149 Loop time of 18.9951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.645 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043498 | 0.043498 | 0.043498 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546462 ave 546462 max 546462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546462 Ave neighs/atom = 136.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23950924419, Press = 0.749698069026037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1420000 -9097.0753 -9097.0753 -9262.1247 -9262.1247 319.29915 319.29915 95883.494 95883.494 333.84149 333.84149 1421000 -9095.5953 -9095.5953 -9256.397 -9256.397 311.08193 311.08193 95895.086 95895.086 -1745.4749 -1745.4749 Loop time of 18.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.134 hours/ns, 54.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043059 | 0.043059 | 0.043059 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546432 ave 546432 max 546432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546432 Ave neighs/atom = 136.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238154613097, Press = 0.739072872678713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1421000 -9095.5953 -9095.5953 -9256.397 -9256.397 311.08193 311.08193 95895.086 95895.086 -1745.4749 -1745.4749 1422000 -9102.1333 -9102.1333 -9261.971 -9261.971 309.21679 309.21679 95932.084 95932.084 1119.8963 1119.8963 Loop time of 18.6357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546664 ave 546664 max 546664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546664 Ave neighs/atom = 136.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238185811053, Press = 0.735673563925579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1422000 -9102.1333 -9102.1333 -9261.971 -9261.971 309.21679 309.21679 95932.084 95932.084 1119.8963 1119.8963 1423000 -9097.3247 -9097.3247 -9258.4001 -9258.4001 311.61129 311.61129 95890.646 95890.646 -1623.3416 -1623.3416 Loop time of 18.6816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.469 | 18.469 | 18.469 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546356 ave 546356 max 546356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546356 Ave neighs/atom = 136.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236557732952, Press = 0.747311267663681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1423000 -9097.3247 -9097.3247 -9258.4001 -9258.4001 311.61129 311.61129 95890.646 95890.646 -1623.3416 -1623.3416 1424000 -9102.4605 -9102.4605 -9263.6799 -9263.6799 311.88989 311.88989 95874.627 95874.627 450.26202 450.26202 Loop time of 18.282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.072 | 18.072 | 18.072 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042958 | 0.042958 | 0.042958 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546534 ave 546534 max 546534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546534 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235608595791, Press = 0.751269505171148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1424000 -9102.4605 -9102.4605 -9263.6799 -9263.6799 311.88989 311.88989 95874.627 95874.627 450.26202 450.26202 1425000 -9091.8856 -9091.8856 -9256.1598 -9256.1598 317.79944 317.79944 95861.536 95861.536 -394.11063 -394.11063 Loop time of 19.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546978 ave 546978 max 546978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546978 Ave neighs/atom = 136.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236369931055, Press = 0.72246511345028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1425000 -9091.8856 -9091.8856 -9256.1598 -9256.1598 317.79944 317.79944 95861.536 95861.536 -394.11063 -394.11063 1426000 -9100.44 -9100.44 -9259.6533 -9259.6533 308.00901 308.00901 95969.704 95969.704 -3277.8102 -3277.8102 Loop time of 18.983 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.679 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546810 ave 546810 max 546810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546810 Ave neighs/atom = 136.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236824815268, Press = 0.721600535619548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1426000 -9100.44 -9100.44 -9259.6533 -9259.6533 308.00901 308.00901 95969.704 95969.704 -3277.8102 -3277.8102 1427000 -9098.8934 -9098.8934 -9260.1419 -9260.1419 311.94625 311.94625 95908.959 95908.959 -2268.7285 -2268.7285 Loop time of 17.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14658 | 0.14658 | 0.14658 | 0.0 | 0.83 Other | | 0.01806 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546000 ave 546000 max 546000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546000 Ave neighs/atom = 136.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237242107483, Press = 0.751064286058087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1427000 -9098.8934 -9098.8934 -9260.1419 -9260.1419 311.94625 311.94625 95908.959 95908.959 -2268.7285 -2268.7285 1428000 -9097.9017 -9097.9017 -9259.1108 -9259.1108 311.87006 311.87006 95807.795 95807.795 -961.57411 -961.57411 Loop time of 19.2872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.358 hours/ns, 51.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.072 | 19.072 | 19.072 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043808 | 0.043808 | 0.043808 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546506 ave 546506 max 546506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546506 Ave neighs/atom = 136.626 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236848535174, Press = 0.759799089846005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1428000 -9097.9017 -9097.9017 -9259.1108 -9259.1108 311.87006 311.87006 95807.795 95807.795 -961.57411 -961.57411 1429000 -9099.0914 -9099.0914 -9263.3376 -9263.3376 317.7454 317.7454 95828.594 95828.594 304.91483 304.91483 Loop time of 18.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.79 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.07 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546876 ave 546876 max 546876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546876 Ave neighs/atom = 136.719 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237405165442, Press = 0.750915367237702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1429000 -9099.0914 -9099.0914 -9263.3376 -9263.3376 317.7454 317.7454 95828.594 95828.594 304.91483 304.91483 1430000 -9102.8648 -9102.8648 -9264.1883 -9264.1883 312.09128 312.09128 95851.133 95851.133 1231.414 1231.414 Loop time of 17.8553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.648 | 17.648 | 17.648 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042262 | 0.042262 | 0.042262 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.82 Other | | 0.01829 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547026 ave 547026 max 547026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547026 Ave neighs/atom = 136.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236485217616, Press = 0.747368617757754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1430000 -9102.8648 -9102.8648 -9264.1883 -9264.1883 312.09128 312.09128 95851.133 95851.133 1231.414 1231.414 1431000 -9096.8756 -9096.8756 -9258.3168 -9258.3168 312.31896 312.31896 95862.022 95862.022 2150.8426 2150.8426 Loop time of 19.517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.301 | 19.301 | 19.301 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044086 | 0.044086 | 0.044086 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15324 | 0.15324 | 0.15324 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546940 ave 546940 max 546940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546940 Ave neighs/atom = 136.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235085580639, Press = 0.761989183250265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1431000 -9096.8756 -9096.8756 -9258.3168 -9258.3168 312.31896 312.31896 95862.022 95862.022 2150.8426 2150.8426 1432000 -9104.3222 -9104.3222 -9260.7619 -9260.7619 302.64327 302.64327 95871.741 95871.741 -1581.6037 -1581.6037 Loop time of 18.8782 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.653 | 18.653 | 18.653 | 0.0 | 98.80 Neigh | 0.012996 | 0.012996 | 0.012996 | 0.0 | 0.07 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546678 ave 546678 max 546678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546678 Ave neighs/atom = 136.669 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234202511187, Press = 0.740302887599622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1432000 -9104.3222 -9104.3222 -9260.7619 -9260.7619 302.64327 302.64327 95871.741 95871.741 -1581.6037 -1581.6037 1433000 -9098.6912 -9098.6912 -9260.199 -9260.199 312.44771 312.44771 95948.103 95948.103 -2344.6125 -2344.6125 Loop time of 18.9007 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043541 | 0.043541 | 0.043541 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546828 ave 546828 max 546828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546828 Ave neighs/atom = 136.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233188567518, Press = 0.736908686831437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1433000 -9098.6912 -9098.6912 -9260.199 -9260.199 312.44771 312.44771 95948.103 95948.103 -2344.6125 -2344.6125 1434000 -9103.7789 -9103.7789 -9262.792 -9262.792 307.62176 307.62176 95939.51 95939.51 1774.3114 1774.3114 Loop time of 18.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.616 | 18.616 | 18.616 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546240 ave 546240 max 546240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546240 Ave neighs/atom = 136.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232590795222, Press = 0.733772963688449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1434000 -9103.7789 -9103.7789 -9262.792 -9262.792 307.62176 307.62176 95939.51 95939.51 1774.3114 1774.3114 1435000 -9098.8119 -9098.8119 -9261.7155 -9261.7155 315.14791 315.14791 95924.956 95924.956 -2571.6455 -2571.6455 Loop time of 18.7208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.509 | 18.509 | 18.509 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546236 ave 546236 max 546236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546236 Ave neighs/atom = 136.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23135165255, Press = 0.746156187957046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1435000 -9098.8119 -9098.8119 -9261.7155 -9261.7155 315.14791 315.14791 95924.956 95924.956 -2571.6455 -2571.6455 1436000 -9101.2326 -9101.2326 -9262.6777 -9262.6777 312.32647 312.32647 95964.299 95964.299 48.491435 48.491435 Loop time of 18.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.571 ns/day, 5.250 hours/ns, 52.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.685 | 18.685 | 18.685 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045114 | 0.045114 | 0.045114 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546470 ave 546470 max 546470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546470 Ave neighs/atom = 136.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23089798651, Press = 0.716923406202797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1436000 -9101.2326 -9101.2326 -9262.6777 -9262.6777 312.32647 312.32647 95964.299 95964.299 48.491435 48.491435 1437000 -9104.1511 -9104.1511 -9264.3807 -9264.3807 309.97494 309.97494 95894.615 95894.615 82.355191 82.355191 Loop time of 18.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043326 | 0.043326 | 0.043326 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.80 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546526 ave 546526 max 546526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546526 Ave neighs/atom = 136.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230332283064, Press = 0.710049524125694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1437000 -9104.1511 -9104.1511 -9264.3807 -9264.3807 309.97494 309.97494 95894.615 95894.615 82.355191 82.355191 1438000 -9098.6665 -9098.6665 -9260.0674 -9260.0674 312.24109 312.24109 95883.708 95883.708 2115.4962 2115.4962 Loop time of 18.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.796 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.728 | 18.728 | 18.728 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043268 | 0.043268 | 0.043268 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15105 | 0.15105 | 0.15105 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546686 ave 546686 max 546686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546686 Ave neighs/atom = 136.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228989337157, Press = 0.724860543788393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1438000 -9098.6665 -9098.6665 -9260.0674 -9260.0674 312.24109 312.24109 95883.708 95883.708 2115.4962 2115.4962 1439000 -9104.7935 -9104.7935 -9264.5566 -9264.5566 309.07244 309.07244 95912.389 95912.389 985.04021 985.04021 Loop time of 19.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.894 | 18.894 | 18.894 | 0.0 | 98.78 Neigh | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.10 Comm | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15298 | 0.15298 | 0.15298 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546432 ave 546432 max 546432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546432 Ave neighs/atom = 136.608 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228322229413, Press = 0.736834202231697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1439000 -9104.7935 -9104.7935 -9264.5566 -9264.5566 309.07244 309.07244 95912.389 95912.389 985.04021 985.04021 1440000 -9098.4669 -9098.4669 -9262.146 -9262.146 316.64835 316.64835 95914.255 95914.255 -280.55573 -280.55573 Loop time of 19.0473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546410 ave 546410 max 546410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546410 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227053146577, Press = 0.757194521531045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1440000 -9098.4669 -9098.4669 -9262.146 -9262.146 316.64835 316.64835 95914.255 95914.255 -280.55573 -280.55573 1441000 -9105.3187 -9105.3187 -9263.1806 -9263.1806 305.39466 305.39466 95977.194 95977.194 -1726.409 -1726.409 Loop time of 18.4028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043063 | 0.043063 | 0.043063 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546596 ave 546596 max 546596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546596 Ave neighs/atom = 136.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226286186124, Press = 0.71980802753105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1441000 -9105.3187 -9105.3187 -9263.1806 -9263.1806 305.39466 305.39466 95977.194 95977.194 -1726.409 -1726.409 1442000 -9097.6259 -9097.6259 -9258.4118 -9258.4118 311.05125 311.05125 95863.272 95863.272 402.11872 402.11872 Loop time of 18.8811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043045 | 0.043045 | 0.043045 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546316 ave 546316 max 546316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546316 Ave neighs/atom = 136.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22505373604, Press = 0.728419098955612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1442000 -9097.6259 -9097.6259 -9258.4118 -9258.4118 311.05125 311.05125 95863.272 95863.272 402.11872 402.11872 1443000 -9102.6421 -9102.6421 -9265.7829 -9265.7829 315.60696 315.60696 95863.227 95863.227 2444.4077 2444.4077 Loop time of 19.2922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.058 | 19.058 | 19.058 | 0.0 | 98.78 Neigh | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.10 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545982 ave 545982 max 545982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545982 Ave neighs/atom = 136.495 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224472535332, Press = 0.733806141883811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1443000 -9102.6421 -9102.6421 -9265.7829 -9265.7829 315.60696 315.60696 95863.227 95863.227 2444.4077 2444.4077 1444000 -9096.9496 -9096.9496 -9260.7891 -9260.7891 316.95854 316.95854 95925.566 95925.566 1279.2927 1279.2927 Loop time of 18.7729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546840 ave 546840 max 546840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546840 Ave neighs/atom = 136.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224681661606, Press = 0.717531870183767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1444000 -9096.9496 -9096.9496 -9260.7891 -9260.7891 316.95854 316.95854 95925.566 95925.566 1279.2927 1279.2927 1445000 -9099.3 -9099.3 -9263.7836 -9263.7836 318.20465 318.20465 95992.095 95992.095 -1807.9805 -1807.9805 Loop time of 18.461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.168 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 98.76 Neigh | 0.01823 | 0.01823 | 0.01823 | 0.0 | 0.10 Comm | 0.042789 | 0.042789 | 0.042789 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.81 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546572 ave 546572 max 546572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546572 Ave neighs/atom = 136.643 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22471597755, Press = 0.731870387454142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1445000 -9099.3 -9099.3 -9263.7836 -9263.7836 318.20465 318.20465 95992.095 95992.095 -1807.9805 -1807.9805 1446000 -9097.9153 -9097.9153 -9260.0606 -9260.0606 313.68102 313.68102 96034.634 96034.634 -907.01499 -907.01499 Loop time of 19.2598 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.922 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.045 | 19.045 | 19.045 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15221 | 0.15221 | 0.15221 | 0.0 | 0.79 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545946 ave 545946 max 545946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545946 Ave neighs/atom = 136.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225005760782, Press = 0.732675282800078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1446000 -9097.9153 -9097.9153 -9260.0606 -9260.0606 313.68102 313.68102 96034.634 96034.634 -907.01499 -907.01499 1447000 -9103.8316 -9103.8316 -9264.3955 -9264.3955 310.62182 310.62182 95852.94 95852.94 1869.0176 1869.0176 Loop time of 19.2639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.049 | 19.049 | 19.049 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545630 ave 545630 max 545630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545630 Ave neighs/atom = 136.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224713035475, Press = 0.722622176294597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1447000 -9103.8316 -9103.8316 -9264.3955 -9264.3955 310.62182 310.62182 95852.94 95852.94 1869.0176 1869.0176 1448000 -9099.7072 -9099.7072 -9262.1432 -9262.1432 314.24355 314.24355 95787.043 95787.043 3771.7816 3771.7816 Loop time of 17.7176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.877 ns/day, 4.922 hours/ns, 56.441 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042049 | 0.042049 | 0.042049 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14617 | 0.14617 | 0.14617 | 0.0 | 0.82 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547174 ave 547174 max 547174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547174 Ave neighs/atom = 136.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224753694743, Press = 0.734477405174582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1448000 -9099.7072 -9099.7072 -9262.1432 -9262.1432 314.24355 314.24355 95787.043 95787.043 3771.7816 3771.7816 1449000 -9099.0177 -9099.0177 -9262.5522 -9262.5522 316.36857 316.36857 95865.665 95865.665 1085.8018 1085.8018 Loop time of 18.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 98.79 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.07 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546606 ave 546606 max 546606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546606 Ave neighs/atom = 136.651 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225224175342, Press = 0.723097441347742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1449000 -9099.0177 -9099.0177 -9262.5522 -9262.5522 316.36857 316.36857 95865.665 95865.665 1085.8018 1085.8018 1450000 -9097.8176 -9097.8176 -9258.2503 -9258.2503 310.36794 310.36794 95870.805 95870.805 962.50895 962.50895 Loop time of 18.8363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.089 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043461 | 0.043461 | 0.043461 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547042 ave 547042 max 547042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547042 Ave neighs/atom = 136.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226340125936, Press = 0.717916397133233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1450000 -9097.8176 -9097.8176 -9258.2503 -9258.2503 310.36794 310.36794 95870.805 95870.805 962.50895 962.50895 1451000 -9100.6369 -9100.6369 -9262.5258 -9262.5258 313.18501 313.18501 95986.761 95986.761 -2864.4061 -2864.4061 Loop time of 18.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.18 | 18.18 | 18.18 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042745 | 0.042745 | 0.042745 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546836 ave 546836 max 546836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546836 Ave neighs/atom = 136.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226705576021, Press = 0.722937039511354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1451000 -9100.6369 -9100.6369 -9262.5258 -9262.5258 313.18501 313.18501 95986.761 95986.761 -2864.4061 -2864.4061 1452000 -9102.9485 -9102.9485 -9262.4255 -9262.4255 308.51905 308.51905 95945.657 95945.657 -125.96413 -125.96413 Loop time of 18.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.668 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.082 | 18.082 | 18.082 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546222 ave 546222 max 546222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546222 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227073702774, Press = 0.719380370291709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1452000 -9102.9485 -9102.9485 -9262.4255 -9262.4255 308.51905 308.51905 95945.657 95945.657 -125.96413 -125.96413 1453000 -9100.8578 -9100.8578 -9261.5298 -9261.5298 310.83084 310.83084 95785.2 95785.2 1002.0474 1002.0474 Loop time of 18.984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.551 ns/day, 5.273 hours/ns, 52.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.771 | 18.771 | 18.771 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546240 ave 546240 max 546240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546240 Ave neighs/atom = 136.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227046900578, Press = 0.714348950233874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1453000 -9100.8578 -9100.8578 -9261.5298 -9261.5298 310.83084 310.83084 95785.2 95785.2 1002.0474 1002.0474 1454000 -9101.5036 -9101.5036 -9265.247 -9265.247 316.77263 316.77263 95848.015 95848.015 -1214.758 -1214.758 Loop time of 18.0326 on 1 procs for 1000 steps with 4000 atoms Performance: 4.791 ns/day, 5.009 hours/ns, 55.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.824 | 17.824 | 17.824 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547196 ave 547196 max 547196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547196 Ave neighs/atom = 136.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225860300236, Press = 0.718741776578131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1454000 -9101.5036 -9101.5036 -9265.247 -9265.247 316.77263 316.77263 95848.015 95848.015 -1214.758 -1214.758 1455000 -9098.7929 -9098.7929 -9262.2958 -9262.2958 316.30734 316.30734 95984.196 95984.196 301.96068 301.96068 Loop time of 18.6841 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043021 | 0.043021 | 0.043021 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546756 ave 546756 max 546756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546756 Ave neighs/atom = 136.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226406227283, Press = 0.707913540098216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1455000 -9098.7929 -9098.7929 -9262.2958 -9262.2958 316.30734 316.30734 95984.196 95984.196 301.96068 301.96068 1456000 -9101.9847 -9101.9847 -9263.9629 -9263.9629 313.35775 313.35775 95866.378 95866.378 1620.752 1620.752 Loop time of 18.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04333 | 0.04333 | 0.04333 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546082 ave 546082 max 546082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546082 Ave neighs/atom = 136.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225832921106, Press = 0.705973248746428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1456000 -9101.9847 -9101.9847 -9263.9629 -9263.9629 313.35775 313.35775 95866.378 95866.378 1620.752 1620.752 1457000 -9105.4636 -9105.4636 -9265.8118 -9265.8118 310.20443 310.20443 95945.036 95945.036 -1325.7115 -1325.7115 Loop time of 19.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043421 | 0.043421 | 0.043421 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.79 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546732 ave 546732 max 546732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546732 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22582889807, Press = 0.692837919547313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1457000 -9105.4636 -9105.4636 -9265.8118 -9265.8118 310.20443 310.20443 95945.036 95945.036 -1325.7115 -1325.7115 1458000 -9097.754 -9097.754 -9260.3102 -9260.3102 314.47597 314.47597 95866.158 95866.158 2500.3644 2500.3644 Loop time of 18.7077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546216 ave 546216 max 546216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546216 Ave neighs/atom = 136.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225076939849, Press = 0.704044617988832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1458000 -9097.754 -9097.754 -9260.3102 -9260.3102 314.47597 314.47597 95866.158 95866.158 2500.3644 2500.3644 1459000 -9104.3564 -9104.3564 -9264.824 -9264.824 310.43552 310.43552 95802.688 95802.688 2430.0179 2430.0179 Loop time of 18.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.185 hours/ns, 53.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043161 | 0.043161 | 0.043161 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546870 ave 546870 max 546870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546870 Ave neighs/atom = 136.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224161548287, Press = 0.717889440424482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1459000 -9104.3564 -9104.3564 -9264.824 -9264.824 310.43552 310.43552 95802.688 95802.688 2430.0179 2430.0179 1460000 -9100.6581 -9100.6581 -9259.5934 -9259.5934 307.47101 307.47101 95838.824 95838.824 2985.4976 2985.4976 Loop time of 18.3981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.354 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042765 | 0.042765 | 0.042765 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547128 ave 547128 max 547128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547128 Ave neighs/atom = 136.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223944182503, Press = 0.729649132857678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1460000 -9100.6581 -9100.6581 -9259.5934 -9259.5934 307.47101 307.47101 95838.824 95838.824 2985.4976 2985.4976 1461000 -9104.5218 -9104.5218 -9262.6096 -9262.6096 305.83157 305.83157 95848.91 95848.91 -259.36506 -259.36506 Loop time of 18.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.961 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.308 | 18.308 | 18.308 | 0.0 | 98.79 Neigh | 0.013099 | 0.013099 | 0.013099 | 0.0 | 0.07 Comm | 0.04304 | 0.04304 | 0.04304 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.80 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546484 ave 546484 max 546484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546484 Ave neighs/atom = 136.621 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223640902374, Press = 0.717414772470752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1461000 -9104.5218 -9104.5218 -9262.6096 -9262.6096 305.83157 305.83157 95848.91 95848.91 -259.36506 -259.36506 1462000 -9100.3097 -9100.3097 -9258.8928 -9258.8928 306.78983 306.78983 95957.638 95957.638 -1065.0549 -1065.0549 Loop time of 19.4911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043969 | 0.043969 | 0.043969 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546740 ave 546740 max 546740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546740 Ave neighs/atom = 136.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223743619405, Press = 0.706046358128766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1462000 -9100.3097 -9100.3097 -9258.8928 -9258.8928 306.78983 306.78983 95957.638 95957.638 -1065.0549 -1065.0549 1463000 -9101.7137 -9101.7137 -9262.4938 -9262.4938 311.03997 311.03997 95872.608 95872.608 46.078394 46.078394 Loop time of 18.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.092 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.276 | 18.276 | 18.276 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042996 | 0.042996 | 0.042996 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14932 | 0.14932 | 0.14932 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546146 ave 546146 max 546146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546146 Ave neighs/atom = 136.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223292068909, Press = 0.70052564112813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1463000 -9101.7137 -9101.7137 -9262.4938 -9262.4938 311.03997 311.03997 95872.608 95872.608 46.078394 46.078394 1464000 -9105.4406 -9105.4406 -9266.3556 -9266.3556 311.30099 311.30099 95910.35 95910.35 2406.0899 2406.0899 Loop time of 19.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.004 | 19.004 | 19.004 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043611 | 0.043611 | 0.043611 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546798 ave 546798 max 546798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546798 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222963647564, Press = 0.716162503783793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1464000 -9105.4406 -9105.4406 -9266.3556 -9266.3556 311.30099 311.30099 95910.35 95910.35 2406.0899 2406.0899 1465000 -9100.0469 -9100.0469 -9265.6571 -9265.6571 320.38414 320.38414 95877.758 95877.758 -490.47381 -490.47381 Loop time of 19.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.444 hours/ns, 51.024 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044201 | 0.044201 | 0.044201 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546350 ave 546350 max 546350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546350 Ave neighs/atom = 136.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222296180284, Press = 0.707798121085998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1465000 -9100.0469 -9100.0469 -9265.6571 -9265.6571 320.38414 320.38414 95877.758 95877.758 -490.47381 -490.47381 1466000 -9105.4022 -9105.4022 -9265.8763 -9265.8763 310.4479 310.4479 95863.623 95863.623 -10.344652 -10.344652 Loop time of 18.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.250 hours/ns, 52.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546722 ave 546722 max 546722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546722 Ave neighs/atom = 136.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220787856851, Press = 0.719821041484474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1466000 -9105.4022 -9105.4022 -9265.8763 -9265.8763 310.4479 310.4479 95863.623 95863.623 -10.344652 -10.344652 1467000 -9103.9209 -9103.9209 -9261.612 -9261.612 305.06424 305.06424 95890.075 95890.075 129.33882 129.33882 Loop time of 18.388 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043024 | 0.043024 | 0.043024 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546876 ave 546876 max 546876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546876 Ave neighs/atom = 136.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220459632036, Press = 0.704574346337505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1467000 -9103.9209 -9103.9209 -9261.612 -9261.612 305.06424 305.06424 95890.075 95890.075 129.33882 129.33882 1468000 -9098.7002 -9098.7002 -9263.2404 -9263.2404 318.31408 318.31408 95835.435 95835.435 2169.2491 2169.2491 Loop time of 18.5447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546656 ave 546656 max 546656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546656 Ave neighs/atom = 136.664 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221379491135, Press = 0.71599310918066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1468000 -9098.7002 -9098.7002 -9263.2404 -9263.2404 318.31408 318.31408 95835.435 95835.435 2169.2491 2169.2491 1469000 -9100.0411 -9100.0411 -9261.7885 -9261.7885 312.91132 312.91132 95852.683 95852.683 1221.5293 1221.5293 Loop time of 18.3249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.571 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042849 | 0.042849 | 0.042849 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.82 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547230 ave 547230 max 547230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547230 Ave neighs/atom = 136.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221753386228, Press = 0.720724888731859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1469000 -9100.0411 -9100.0411 -9261.7885 -9261.7885 312.91132 312.91132 95852.683 95852.683 1221.5293 1221.5293 1470000 -9099.2816 -9099.2816 -9261.3945 -9261.3945 313.61833 313.61833 95844.452 95844.452 1056.9847 1056.9847 Loop time of 18.9596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043538 | 0.043538 | 0.043538 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546874 ave 546874 max 546874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546874 Ave neighs/atom = 136.719 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223280774581, Press = 0.706874276587535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1470000 -9099.2816 -9099.2816 -9261.3945 -9261.3945 313.61833 313.61833 95844.452 95844.452 1056.9847 1056.9847 1471000 -9099.3934 -9099.3934 -9261.5125 -9261.5125 313.6304 313.6304 96013.667 96013.667 -1595.0235 -1595.0235 Loop time of 17.9519 on 1 procs for 1000 steps with 4000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042467 | 0.042467 | 0.042467 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.83 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546954 ave 546954 max 546954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546954 Ave neighs/atom = 136.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222345021378, Press = 0.735359194967349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1471000 -9099.3934 -9099.3934 -9261.5125 -9261.5125 313.6304 313.6304 96013.667 96013.667 -1595.0235 -1595.0235 1472000 -9098.6104 -9098.6104 -9262.4643 -9262.4643 316.9864 316.9864 95909.491 95909.491 3407.6597 3407.6597 Loop time of 18.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042384 | 0.042384 | 0.042384 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546076 ave 546076 max 546076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546076 Ave neighs/atom = 136.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22200849038, Press = 0.701795918563105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1472000 -9098.6104 -9098.6104 -9262.4643 -9262.4643 316.9864 316.9864 95909.491 95909.491 3407.6597 3407.6597 1473000 -9100.237 -9100.237 -9260.8787 -9260.8787 310.77217 310.77217 95940.897 95940.897 -1002.708 -1002.708 Loop time of 17.8938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.687 | 17.687 | 17.687 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042157 | 0.042157 | 0.042157 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1467 | 0.1467 | 0.1467 | 0.0 | 0.82 Other | | 0.01819 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546542 ave 546542 max 546542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546542 Ave neighs/atom = 136.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221494429176, Press = 0.718610729733299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1473000 -9100.237 -9100.237 -9260.8787 -9260.8787 310.77217 310.77217 95940.897 95940.897 -1002.708 -1002.708 1474000 -9102.4251 -9102.4251 -9262.9532 -9262.9532 310.5525 310.5525 95883.636 95883.636 -507.79911 -507.79911 Loop time of 18.402 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.192 | 18.192 | 18.192 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042776 | 0.042776 | 0.042776 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546288 ave 546288 max 546288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546288 Ave neighs/atom = 136.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221683172342, Press = 0.71212008812113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1474000 -9102.4251 -9102.4251 -9262.9532 -9262.9532 310.5525 310.5525 95883.636 95883.636 -507.79911 -507.79911 1475000 -9100.4669 -9100.4669 -9260.3273 -9260.3273 309.26079 309.26079 95916.939 95916.939 -1119.9481 -1119.9481 Loop time of 18.6014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.759 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.79 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 0.07 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546034 ave 546034 max 546034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546034 Ave neighs/atom = 136.508 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221189970175, Press = 0.707802023422335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1475000 -9100.4669 -9100.4669 -9260.3273 -9260.3273 309.26079 309.26079 95916.939 95916.939 -1119.9481 -1119.9481 1476000 -9106.5224 -9106.5224 -9266.1852 -9266.1852 308.87843 308.87843 95923.058 95923.058 452.93889 452.93889 Loop time of 19.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043871 | 0.043871 | 0.043871 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546588 ave 546588 max 546588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546588 Ave neighs/atom = 136.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220500835075, Press = 0.725328471970863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1476000 -9106.5224 -9106.5224 -9266.1852 -9266.1852 308.87843 308.87843 95923.058 95923.058 452.93889 452.93889 1477000 -9101.2522 -9101.2522 -9264.4718 -9264.4718 315.75945 315.75945 95908.88 95908.88 1199.6389 1199.6389 Loop time of 17.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042455 | 0.042455 | 0.042455 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546642 ave 546642 max 546642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546642 Ave neighs/atom = 136.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220324485517, Press = 0.710531300481446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1477000 -9101.2522 -9101.2522 -9264.4718 -9264.4718 315.75945 315.75945 95908.88 95908.88 1199.6389 1199.6389 1478000 -9101.6906 -9101.6906 -9263.4966 -9263.4966 313.02475 313.02475 95954.721 95954.721 -389.41865 -389.41865 Loop time of 19.0097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.796 | 18.796 | 18.796 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043301 | 0.043301 | 0.043301 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546556 ave 546556 max 546556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546556 Ave neighs/atom = 136.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220451311416, Press = 0.711724282271286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1478000 -9101.6906 -9101.6906 -9263.4966 -9263.4966 313.02475 313.02475 95954.721 95954.721 -389.41865 -389.41865 1479000 -9100.2746 -9100.2746 -9263.4521 -9263.4521 315.67791 315.67791 95918.766 95918.766 -1966.498 -1966.498 Loop time of 18.9284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.258 hours/ns, 52.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043306 | 0.043306 | 0.043306 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546210 ave 546210 max 546210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546210 Ave neighs/atom = 136.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220096497904, Press = 0.697757432276021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1479000 -9100.2746 -9100.2746 -9263.4521 -9263.4521 315.67791 315.67791 95918.766 95918.766 -1966.498 -1966.498 1480000 -9106.1992 -9106.1992 -9266.3795 -9266.3795 309.87977 309.87977 95854.961 95854.961 -1516.8049 -1516.8049 Loop time of 18.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.768 ns/day, 5.033 hours/ns, 55.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.911 | 17.911 | 17.911 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042579 | 0.042579 | 0.042579 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546600 ave 546600 max 546600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546600 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219365972153, Press = 0.697716739556769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1480000 -9106.1992 -9106.1992 -9266.3795 -9266.3795 309.87977 309.87977 95854.961 95854.961 -1516.8049 -1516.8049 1481000 -9103.5662 -9103.5662 -9264.8038 -9264.8038 311.92514 311.92514 96018.396 96018.396 -937.8068 -937.8068 Loop time of 19.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.405 | 19.405 | 19.405 | 0.0 | 98.82 Neigh | 0.01327 | 0.01327 | 0.01327 | 0.0 | 0.07 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15392 | 0.15392 | 0.15392 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546460 ave 546460 max 546460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546460 Ave neighs/atom = 136.615 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219346629184, Press = 0.700054128011365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1481000 -9103.5662 -9103.5662 -9264.8038 -9264.8038 311.92514 311.92514 96018.396 96018.396 -937.8068 -937.8068 1482000 -9098.6959 -9098.6959 -9265.2182 -9265.2182 322.14854 322.14854 95838.437 95838.437 4460.929 4460.929 Loop time of 18.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042794 | 0.042794 | 0.042794 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545992 ave 545992 max 545992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545992 Ave neighs/atom = 136.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219442924761, Press = 0.71795275944072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1482000 -9098.6959 -9098.6959 -9265.2182 -9265.2182 322.14854 322.14854 95838.437 95838.437 4460.929 4460.929 1483000 -9101.1486 -9101.1486 -9264.7834 -9264.7834 316.56266 316.56266 95890.097 95890.097 3341.1246 3341.1246 Loop time of 19.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.402 hours/ns, 51.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.231 | 19.231 | 19.231 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044157 | 0.044157 | 0.044157 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546994 ave 546994 max 546994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546994 Ave neighs/atom = 136.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220149720458, Press = 0.706364662908955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1483000 -9101.1486 -9101.1486 -9264.7834 -9264.7834 316.56266 316.56266 95890.097 95890.097 3341.1246 3341.1246 1484000 -9100.5351 -9100.5351 -9261.8983 -9261.8983 312.16803 312.16803 95997.073 95997.073 -1649.7506 -1649.7506 Loop time of 19.5789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.362 | 19.362 | 19.362 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.78 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546822 ave 546822 max 546822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546822 Ave neighs/atom = 136.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221481550332, Press = 0.7185054459854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1484000 -9100.5351 -9100.5351 -9261.8983 -9261.8983 312.16803 312.16803 95997.073 95997.073 -1649.7506 -1649.7506 1485000 -9098.9509 -9098.9509 -9261.3361 -9261.3361 314.14518 314.14518 95978.092 95978.092 750.6888 750.6888 Loop time of 18.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.498 | 18.498 | 18.498 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545976 ave 545976 max 545976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545976 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221427009188, Press = 0.711184229974616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1485000 -9098.9509 -9098.9509 -9261.3361 -9261.3361 314.14518 314.14518 95978.092 95978.092 750.6888 750.6888 1486000 -9103.6702 -9103.6702 -9268.0437 -9268.0437 317.99169 317.99169 95926.738 95926.738 2268.6749 2268.6749 Loop time of 18.5885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043052 | 0.043052 | 0.043052 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546168 ave 546168 max 546168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546168 Ave neighs/atom = 136.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221319369613, Press = 0.688116680383258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1486000 -9103.6702 -9103.6702 -9268.0437 -9268.0437 317.99169 317.99169 95926.738 95926.738 2268.6749 2268.6749 1487000 -9104.5313 -9104.5313 -9265.3652 -9265.3652 311.14416 311.14416 95993.084 95993.084 -2408.6063 -2408.6063 Loop time of 18.5665 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043307 | 0.043307 | 0.043307 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546378 ave 546378 max 546378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546378 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220295295818, Press = 0.701207582079141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1487000 -9104.5313 -9104.5313 -9265.3652 -9265.3652 311.14416 311.14416 95993.084 95993.084 -2408.6063 -2408.6063 1488000 -9104.1671 -9104.1671 -9265.5352 -9265.5352 312.17754 312.17754 95939.495 95939.495 1607.0853 1607.0853 Loop time of 18.721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 98.80 Neigh | 0.012927 | 0.012927 | 0.012927 | 0.0 | 0.07 Comm | 0.043052 | 0.043052 | 0.043052 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546514 ave 546514 max 546514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546514 Ave neighs/atom = 136.629 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220500723458, Press = 0.698494540364202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1488000 -9104.1671 -9104.1671 -9265.5352 -9265.5352 312.17754 312.17754 95939.495 95939.495 1607.0853 1607.0853 1489000 -9098.0562 -9098.0562 -9262.5807 -9262.5807 318.28393 318.28393 95923.146 95923.146 -2213.7389 -2213.7389 Loop time of 18.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.504 | 18.504 | 18.504 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043296 | 0.043296 | 0.043296 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546514 ave 546514 max 546514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546514 Ave neighs/atom = 136.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221296282239, Press = 0.694758044206993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1489000 -9098.0562 -9098.0562 -9262.5807 -9262.5807 318.28393 318.28393 95923.146 95923.146 -2213.7389 -2213.7389 1490000 -9103.033 -9103.033 -9263.9249 -9263.9249 311.25618 311.25618 96016.149 96016.149 330.09144 330.09144 Loop time of 18.3914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546488 ave 546488 max 546488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546488 Ave neighs/atom = 136.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222024933747, Press = 0.716232085518271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1490000 -9103.033 -9103.033 -9263.9249 -9263.9249 311.25618 311.25618 96016.149 96016.149 330.09144 330.09144 1491000 -9106.2668 -9106.2668 -9264.3767 -9264.3767 305.87431 305.87431 95871.11 95871.11 1528.2229 1528.2229 Loop time of 19.0472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.501 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1516 | 0.1516 | 0.1516 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545848 ave 545848 max 545848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545848 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222849886089, Press = 0.704624358219639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1491000 -9106.2668 -9106.2668 -9264.3767 -9264.3767 305.87431 305.87431 95871.11 95871.11 1528.2229 1528.2229 1492000 -9101.0739 -9101.0739 -9261.7453 -9261.7453 310.82978 310.82978 96001.282 96001.282 -3078.6752 -3078.6752 Loop time of 19.225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043673 | 0.043673 | 0.043673 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.79 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547034 ave 547034 max 547034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547034 Ave neighs/atom = 136.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222753480963, Press = 0.699674187419905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1492000 -9101.0739 -9101.0739 -9261.7453 -9261.7453 310.82978 310.82978 96001.282 96001.282 -3078.6752 -3078.6752 1493000 -9104.8452 -9104.8452 -9268.4697 -9268.4697 316.54277 316.54277 95925.996 95925.996 1087.0435 1087.0435 Loop time of 18.3581 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.099 hours/ns, 54.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.148 | 18.148 | 18.148 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546216 ave 546216 max 546216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546216 Ave neighs/atom = 136.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221515510402, Press = 0.69096285666723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1493000 -9104.8452 -9104.8452 -9268.4697 -9268.4697 316.54277 316.54277 95925.996 95925.996 1087.0435 1087.0435 1494000 -9096.5933 -9096.5933 -9259.6347 -9259.6347 315.41465 315.41465 95997.084 95997.084 -1296.4905 -1296.4905 Loop time of 18.7977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043269 | 0.043269 | 0.043269 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546544 ave 546544 max 546544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546544 Ave neighs/atom = 136.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222267301992, Press = 0.688501395929659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1494000 -9096.5933 -9096.5933 -9259.6347 -9259.6347 315.41465 315.41465 95997.084 95997.084 -1296.4905 -1296.4905 1495000 -9105.0105 -9105.0105 -9267.4409 -9267.4409 314.23269 314.23269 95998.855 95998.855 -1060.4019 -1060.4019 Loop time of 18.1943 on 1 procs for 1000 steps with 4000 atoms Performance: 4.749 ns/day, 5.054 hours/ns, 54.962 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.984 | 17.984 | 17.984 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546010 ave 546010 max 546010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546010 Ave neighs/atom = 136.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222491276149, Press = 0.665309551344184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1495000 -9105.0105 -9105.0105 -9267.4409 -9267.4409 314.23269 314.23269 95998.855 95998.855 -1060.4019 -1060.4019 1496000 -9101.6598 -9101.6598 -9264.1169 -9264.1169 314.28415 314.28415 95902.029 95902.029 2954.4919 2954.4919 Loop time of 18.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 98.75 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.10 Comm | 0.042789 | 0.042789 | 0.042789 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546430 ave 546430 max 546430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546430 Ave neighs/atom = 136.607 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222545158998, Press = 0.705322843916935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1496000 -9101.6598 -9101.6598 -9264.1169 -9264.1169 314.28415 314.28415 95902.029 95902.029 2954.4919 2954.4919 1497000 -9100.8514 -9100.8514 -9261.2974 -9261.2974 310.39376 310.39376 95992.958 95992.958 220.10591 220.10591 Loop time of 18.4551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.244 | 18.244 | 18.244 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042886 | 0.042886 | 0.042886 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546682 ave 546682 max 546682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546682 Ave neighs/atom = 136.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221935866781, Press = 0.687042043247376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1497000 -9100.8514 -9100.8514 -9261.2974 -9261.2974 310.39376 310.39376 95992.958 95992.958 220.10591 220.10591 1498000 -9103.8771 -9103.8771 -9266.5724 -9266.5724 314.74509 314.74509 95951.386 95951.386 921.66767 921.66767 Loop time of 18.8729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.578 ns/day, 5.242 hours/ns, 52.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.66 | 18.66 | 18.66 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043404 | 0.043404 | 0.043404 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546106 ave 546106 max 546106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546106 Ave neighs/atom = 136.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222410614627, Press = 0.69640192806495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1498000 -9103.8771 -9103.8771 -9266.5724 -9266.5724 314.74509 314.74509 95951.386 95951.386 921.66767 921.66767 1499000 -9103.8755 -9103.8755 -9264.6115 -9264.6115 310.9548 310.9548 95938.454 95938.454 1595.3851 1595.3851 Loop time of 19.6038 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.387 | 19.387 | 19.387 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044284 | 0.044284 | 0.044284 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.78 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546408 ave 546408 max 546408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546408 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223818399852, Press = 0.700945943784189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1499000 -9103.8755 -9103.8755 -9264.6115 -9264.6115 310.9548 310.9548 95938.454 95938.454 1595.3851 1595.3851 1500000 -9099.5668 -9099.5668 -9263.7443 -9263.7443 317.61249 317.61249 95963.977 95963.977 -758.43816 -758.43816 Loop time of 19.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.302 hours/ns, 52.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043817 | 0.043817 | 0.043817 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546620 ave 546620 max 546620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546620 Ave neighs/atom = 136.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224195997463, Press = 0.678944875651216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1500000 -9099.5668 -9099.5668 -9263.7443 -9263.7443 317.61249 317.61249 95963.977 95963.977 -758.43816 -758.43816 1501000 -9105.708 -9105.708 -9267.0428 -9267.0428 312.11322 312.11322 95883.959 95883.959 -1189.6912 -1189.6912 Loop time of 18.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.236 hours/ns, 53.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043488 | 0.043488 | 0.043488 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546232 ave 546232 max 546232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546232 Ave neighs/atom = 136.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224320510157, Press = 0.70150105310061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1501000 -9105.708 -9105.708 -9267.0428 -9267.0428 312.11322 312.11322 95883.959 95883.959 -1189.6912 -1189.6912 1502000 -9103.7931 -9103.7931 -9265.9279 -9265.9279 313.6607 313.6607 96008.058 96008.058 95.023196 95.023196 Loop time of 19.1135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.319 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043601 | 0.043601 | 0.043601 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546766 ave 546766 max 546766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546766 Ave neighs/atom = 136.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22393605351, Press = 0.692796698021339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1502000 -9103.7931 -9103.7931 -9265.9279 -9265.9279 313.6607 313.6607 96008.058 96008.058 95.023196 95.023196 1503000 -9099.6938 -9099.6938 -9261.9163 -9261.9163 313.83045 313.83045 95961.792 95961.792 1280.4146 1280.4146 Loop time of 19.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043486 | 0.043486 | 0.043486 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15214 | 0.15214 | 0.15214 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545984 ave 545984 max 545984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545984 Ave neighs/atom = 136.496 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22351828691, Press = 0.681565495429377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1503000 -9099.6938 -9099.6938 -9261.9163 -9261.9163 313.83045 313.83045 95961.792 95961.792 1280.4146 1280.4146 1504000 -9104.0439 -9104.0439 -9268.6949 -9268.6949 318.52852 318.52852 96064.694 96064.694 -3976.6458 -3976.6458 Loop time of 18.1639 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.046 hours/ns, 55.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.955 | 17.955 | 17.955 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042374 | 0.042374 | 0.042374 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546070 ave 546070 max 546070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546070 Ave neighs/atom = 136.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224259274488, Press = 0.684511028901806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1504000 -9104.0439 -9104.0439 -9268.6949 -9268.6949 318.52852 318.52852 96064.694 96064.694 -3976.6458 -3976.6458 1505000 -9100.1789 -9100.1789 -9265.7663 -9265.7663 320.34015 320.34015 96003.166 96003.166 -959.36751 -959.36751 Loop time of 18.5588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.655 ns/day, 5.155 hours/ns, 53.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.347 | 18.347 | 18.347 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043417 | 0.043417 | 0.043417 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.81 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545544 ave 545544 max 545544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545544 Ave neighs/atom = 136.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225274313693, Press = 0.692997185727165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1505000 -9100.1789 -9100.1789 -9265.7663 -9265.7663 320.34015 320.34015 96003.166 96003.166 -959.36751 -959.36751 1506000 -9106.8643 -9106.8643 -9266.2288 -9266.2288 308.30149 308.30149 96024.502 96024.502 -2312.4117 -2312.4117 Loop time of 18.759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.547 | 18.547 | 18.547 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043417 | 0.043417 | 0.043417 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.80 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7073 ave 7073 max 7073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545968 ave 545968 max 545968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545968 Ave neighs/atom = 136.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226696819411, Press = 0.668732426535981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1506000 -9106.8643 -9106.8643 -9266.2288 -9266.2288 308.30149 308.30149 96024.502 96024.502 -2312.4117 -2312.4117 1507000 -9107.2041 -9107.2041 -9269.0024 -9269.0024 313.00986 313.00986 95997.845 95997.845 -1417.5575 -1417.5575 Loop time of 18.7344 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.522 | 18.522 | 18.522 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545714 ave 545714 max 545714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545714 Ave neighs/atom = 136.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226469493225, Press = 0.676510674914579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1507000 -9107.2041 -9107.2041 -9269.0024 -9269.0024 313.00986 313.00986 95997.845 95997.845 -1417.5575 -1417.5575 1508000 -9103.0829 -9103.0829 -9264.7807 -9264.7807 312.81529 312.81529 95969.798 95969.798 2219.9093 2219.9093 Loop time of 19.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.348 hours/ns, 51.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.038 | 19.038 | 19.038 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043769 | 0.043769 | 0.043769 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545876 ave 545876 max 545876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545876 Ave neighs/atom = 136.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226128858684, Press = 0.692788732194909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1508000 -9103.0829 -9103.0829 -9264.7807 -9264.7807 312.81529 312.81529 95969.798 95969.798 2219.9093 2219.9093 1509000 -9105.0277 -9105.0277 -9264.7489 -9264.7489 308.99144 308.99144 96020.01 96020.01 -12.546614 -12.546614 Loop time of 18.2357 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.026 | 18.026 | 18.026 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546256 ave 546256 max 546256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546256 Ave neighs/atom = 136.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224538344426, Press = 0.686983197700306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1509000 -9105.0277 -9105.0277 -9264.7489 -9264.7489 308.99144 308.99144 96020.01 96020.01 -12.546614 -12.546614 1510000 -9106.6472 -9106.6472 -9267.1821 -9267.1821 310.56574 310.56574 95908.463 95908.463 1772.9459 1772.9459 Loop time of 19.0642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.79 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545902 ave 545902 max 545902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545902 Ave neighs/atom = 136.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224017826214, Press = 0.698010158484447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1510000 -9106.6472 -9106.6472 -9267.1821 -9267.1821 310.56574 310.56574 95908.463 95908.463 1772.9459 1772.9459 1511000 -9101.9438 -9101.9438 -9263.2517 -9263.2517 312.0611 312.0611 95978.047 95978.047 2474.5798 2474.5798 Loop time of 17.8779 on 1 procs for 1000 steps with 4000 atoms Performance: 4.833 ns/day, 4.966 hours/ns, 55.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.82 Other | | 0.01825 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546500 ave 546500 max 546500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546500 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222603169262, Press = 0.704067931247694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1511000 -9101.9438 -9101.9438 -9263.2517 -9263.2517 312.0611 312.0611 95978.047 95978.047 2474.5798 2474.5798 1512000 -9106.3312 -9106.3312 -9267.7567 -9267.7567 312.28842 312.28842 96023.426 96023.426 -2452.053 -2452.053 Loop time of 19.0454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043841 | 0.043841 | 0.043841 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546184 ave 546184 max 546184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546184 Ave neighs/atom = 136.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222251357003, Press = 0.69365103297407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1512000 -9106.3312 -9106.3312 -9267.7567 -9267.7567 312.28842 312.28842 96023.426 96023.426 -2452.053 -2452.053 1513000 -9101.2579 -9101.2579 -9264.3304 -9264.3304 315.47489 315.47489 95923.765 95923.765 166.05833 166.05833 Loop time of 18.5462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.152 hours/ns, 53.919 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043034 | 0.043034 | 0.043034 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545978 ave 545978 max 545978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545978 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223780857249, Press = 0.683899080262324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1513000 -9101.2579 -9101.2579 -9264.3304 -9264.3304 315.47489 315.47489 95923.765 95923.765 166.05833 166.05833 1514000 -9103.314 -9103.314 -9265.9735 -9265.9735 314.67588 314.67588 95952.967 95952.967 1860.4546 1860.4546 Loop time of 18.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.245 hours/ns, 52.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045483 | 0.045483 | 0.045483 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15134 | 0.15134 | 0.15134 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546612 ave 546612 max 546612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546612 Ave neighs/atom = 136.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223712974845, Press = 0.708576560495159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1514000 -9103.314 -9103.314 -9265.9735 -9265.9735 314.67588 314.67588 95952.967 95952.967 1860.4546 1860.4546 1515000 -9110.1267 -9110.1267 -9268.3238 -9268.3238 306.04304 306.04304 95890.818 95890.818 4331.3437 4331.3437 Loop time of 18.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.785 ns/day, 5.015 hours/ns, 55.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042693 | 0.042693 | 0.042693 | 0.0 | 0.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546446 ave 546446 max 546446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546446 Ave neighs/atom = 136.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223079731007, Press = 0.684086355273171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1515000 -9110.1267 -9110.1267 -9268.3238 -9268.3238 306.04304 306.04304 95890.818 95890.818 4331.3437 4331.3437 1516000 -9103.2069 -9103.2069 -9265.4203 -9265.4203 313.81296 313.81296 95928.053 95928.053 2644.2433 2644.2433 Loop time of 18.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.642 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042746 | 0.042746 | 0.042746 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.82 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546922 ave 546922 max 546922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546922 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222353166865, Press = 0.680529944009378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1516000 -9103.2069 -9103.2069 -9265.4203 -9265.4203 313.81296 313.81296 95928.053 95928.053 2644.2433 2644.2433 1517000 -9109.914 -9109.914 -9268.7136 -9268.7136 307.2086 307.2086 95993.403 95993.403 -1902.697 -1902.697 Loop time of 18.5657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043285 | 0.043285 | 0.043285 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.80 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546570 ave 546570 max 546570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546570 Ave neighs/atom = 136.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222249496344, Press = 0.685976880462476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1517000 -9109.914 -9109.914 -9268.7136 -9268.7136 307.2086 307.2086 95993.403 95993.403 -1902.697 -1902.697 1518000 -9102.6421 -9102.6421 -9266.9118 -9266.9118 317.79081 317.79081 95899.967 95899.967 -2686.0895 -2686.0895 Loop time of 18.4876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.135 hours/ns, 54.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.277 | 18.277 | 18.277 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042967 | 0.042967 | 0.042967 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546160 ave 546160 max 546160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546160 Ave neighs/atom = 136.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221903979486, Press = 0.683292751172087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1518000 -9102.6421 -9102.6421 -9266.9118 -9266.9118 317.79081 317.79081 95899.967 95899.967 -2686.0895 -2686.0895 1519000 -9107.1534 -9107.1534 -9268.7289 -9268.7289 312.57872 312.57872 95923.581 95923.581 1619.5997 1619.5997 Loop time of 19.719 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.478 hours/ns, 50.712 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.502 | 19.502 | 19.502 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.78 Other | | 0.01927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546716 ave 546716 max 546716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546716 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22247115768, Press = 0.677148108919593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1519000 -9107.1534 -9107.1534 -9268.7289 -9268.7289 312.57872 312.57872 95923.581 95923.581 1619.5997 1619.5997 1520000 -9102.3428 -9102.3428 -9266.2138 -9266.2138 317.01958 317.01958 95912.26 95912.26 -246.18413 -246.18413 Loop time of 19.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.335 hours/ns, 52.070 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.972 | 18.972 | 18.972 | 0.0 | 98.78 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 0.10 Comm | 0.043922 | 0.043922 | 0.043922 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546486 ave 546486 max 546486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546486 Ave neighs/atom = 136.621 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222096157305, Press = 0.697737265974281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1520000 -9102.3428 -9102.3428 -9266.2138 -9266.2138 317.01958 317.01958 95912.26 95912.26 -246.18413 -246.18413 1521000 -9104.787 -9104.787 -9264.0393 -9264.0393 308.08441 308.08441 96006.173 96006.173 -568.69958 -568.69958 Loop time of 18.264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.731 ns/day, 5.073 hours/ns, 54.753 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.054 | 18.054 | 18.054 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14855 | 0.14855 | 0.14855 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546700 ave 546700 max 546700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546700 Ave neighs/atom = 136.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222870521117, Press = 0.676782758324516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1521000 -9104.787 -9104.787 -9264.0393 -9264.0393 308.08441 308.08441 96006.173 96006.173 -568.69958 -568.69958 1522000 -9102.9442 -9102.9442 -9265.5466 -9265.5466 314.5653 314.5653 95978.656 95978.656 2910.8979 2910.8979 Loop time of 19.148 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043611 | 0.043611 | 0.043611 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546058 ave 546058 max 546058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546058 Ave neighs/atom = 136.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222797462945, Press = 0.659061037691902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1522000 -9102.9442 -9102.9442 -9265.5466 -9265.5466 314.5653 314.5653 95978.656 95978.656 2910.8979 2910.8979 1523000 -9101.2047 -9101.2047 -9266.0928 -9266.0928 318.9872 318.9872 96032.037 96032.037 -2063.9287 -2063.9287 Loop time of 18.957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.743 | 18.743 | 18.743 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043735 | 0.043735 | 0.043735 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.80 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545960 ave 545960 max 545960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545960 Ave neighs/atom = 136.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22204824455, Press = 0.692223505190572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1523000 -9101.2047 -9101.2047 -9266.0928 -9266.0928 318.9872 318.9872 96032.037 96032.037 -2063.9287 -2063.9287 1524000 -9100.7412 -9100.7412 -9265.3092 -9265.3092 318.36794 318.36794 96061.161 96061.161 -1864.3603 -1864.3603 Loop time of 18.8862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.673 | 18.673 | 18.673 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545882 ave 545882 max 545882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545882 Ave neighs/atom = 136.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221968058567, Press = 0.695413954878576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1524000 -9100.7412 -9100.7412 -9265.3092 -9265.3092 318.36794 318.36794 96061.161 96061.161 -1864.3603 -1864.3603 1525000 -9099.3596 -9099.3596 -9261.5902 -9261.5902 313.84614 313.84614 96005.906 96005.906 715.9174 715.9174 Loop time of 18.9119 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043349 | 0.043349 | 0.043349 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545674 ave 545674 max 545674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545674 Ave neighs/atom = 136.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223774224686, Press = 0.693861628793451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1525000 -9099.3596 -9099.3596 -9261.5902 -9261.5902 313.84614 313.84614 96005.906 96005.906 715.9174 715.9174 1526000 -9102.1271 -9102.1271 -9265.2317 -9265.2317 315.53698 315.53698 95967.903 95967.903 425.61098 425.61098 Loop time of 18.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.77 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 0.10 Comm | 0.04336 | 0.04336 | 0.04336 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545982 ave 545982 max 545982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545982 Ave neighs/atom = 136.495 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223625733679, Press = 0.692646917390743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1526000 -9102.1271 -9102.1271 -9265.2317 -9265.2317 315.53698 315.53698 95967.903 95967.903 425.61098 425.61098 1527000 -9110.9158 -9110.9158 -9267.3647 -9267.3647 302.66094 302.66094 95923.054 95923.054 743.33428 743.33428 Loop time of 18.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.079 hours/ns, 54.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.073 | 18.073 | 18.073 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546058 ave 546058 max 546058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546058 Ave neighs/atom = 136.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223136955431, Press = 0.703017212131775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1527000 -9110.9158 -9110.9158 -9267.3647 -9267.3647 302.66094 302.66094 95923.054 95923.054 743.33428 743.33428 1528000 -9101.5609 -9101.5609 -9265.0096 -9265.0096 316.20249 316.20249 95916.182 95916.182 -992.95163 -992.95163 Loop time of 19.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.681 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043964 | 0.043964 | 0.043964 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546602 ave 546602 max 546602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546602 Ave neighs/atom = 136.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222993006977, Press = 0.695018785680347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1528000 -9101.5609 -9101.5609 -9265.0096 -9265.0096 316.20249 316.20249 95916.182 95916.182 -992.95163 -992.95163 1529000 -9104.9313 -9104.9313 -9265.022 -9265.022 309.70633 309.70633 95986.68 95986.68 -1117.6357 -1117.6357 Loop time of 18.5302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.966 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 98.78 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.07 Comm | 0.043007 | 0.043007 | 0.043007 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546886 ave 546886 max 546886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546886 Ave neighs/atom = 136.721 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223153070253, Press = 0.694433366841086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1529000 -9104.9313 -9104.9313 -9265.022 -9265.022 309.70633 309.70633 95986.68 95986.68 -1117.6357 -1117.6357 1530000 -9101.3497 -9101.3497 -9267.7372 -9267.7372 321.88797 321.88797 95942.292 95942.292 -2129.3193 -2129.3193 Loop time of 18.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.880 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.698 | 18.698 | 18.698 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043048 | 0.043048 | 0.043048 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545932 ave 545932 max 545932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545932 Ave neighs/atom = 136.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224800168373, Press = 0.650281456249856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1530000 -9101.3497 -9101.3497 -9267.7372 -9267.7372 321.88797 321.88797 95942.292 95942.292 -2129.3193 -2129.3193 1531000 -9105.0078 -9105.0078 -9266.5198 -9266.5198 312.45593 312.45593 95914.998 95914.998 -471.07161 -471.07161 Loop time of 18.2294 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04271 | 0.04271 | 0.04271 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546374 ave 546374 max 546374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546374 Ave neighs/atom = 136.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225101065957, Press = 0.671670337348727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1531000 -9105.0078 -9105.0078 -9266.5198 -9266.5198 312.45593 312.45593 95914.998 95914.998 -471.07161 -471.07161 1532000 -9099.9873 -9099.9873 -9261.8254 -9261.8254 313.08691 313.08691 95936.685 95936.685 -2694.082 -2694.082 Loop time of 18.482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546456 ave 546456 max 546456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546456 Ave neighs/atom = 136.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226266220476, Press = 0.678874856247282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1532000 -9099.9873 -9099.9873 -9261.8254 -9261.8254 313.08691 313.08691 95936.685 95936.685 -2694.082 -2694.082 1533000 -9108.2783 -9108.2783 -9269.5958 -9269.5958 312.07959 312.07959 95968.583 95968.583 1644.4764 1644.4764 Loop time of 19.046 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.832 | 18.832 | 18.832 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043557 | 0.043557 | 0.043557 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.80 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546648 ave 546648 max 546648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546648 Ave neighs/atom = 136.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22682869543, Press = 0.689484041378667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1533000 -9108.2783 -9108.2783 -9269.5958 -9269.5958 312.07959 312.07959 95968.583 95968.583 1644.4764 1644.4764 1534000 -9101.0066 -9101.0066 -9266.5285 -9266.5285 320.21317 320.21317 95999.07 95999.07 -1152.6433 -1152.6433 Loop time of 18.4516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043102 | 0.043102 | 0.043102 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546388 ave 546388 max 546388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546388 Ave neighs/atom = 136.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227006609355, Press = 0.676440956878591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1534000 -9101.0066 -9101.0066 -9266.5285 -9266.5285 320.21317 320.21317 95999.07 95999.07 -1152.6433 -1152.6433 1535000 -9105.1242 -9105.1242 -9267.3077 -9267.3077 313.75504 313.75504 95948.035 95948.035 -1286.8186 -1286.8186 Loop time of 19.4144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.393 hours/ns, 51.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.199 | 19.199 | 19.199 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15256 | 0.15256 | 0.15256 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545920 ave 545920 max 545920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545920 Ave neighs/atom = 136.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22813058989, Press = 0.684696552858288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1535000 -9105.1242 -9105.1242 -9267.3077 -9267.3077 313.75504 313.75504 95948.035 95948.035 -1286.8186 -1286.8186 1536000 -9104.4641 -9104.4641 -9265.9965 -9265.9965 312.49536 312.49536 95975 95975 -1055.5091 -1055.5091 Loop time of 19.086 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.302 hours/ns, 52.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.872 | 18.872 | 18.872 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546400 ave 546400 max 546400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546400 Ave neighs/atom = 136.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227443660013, Press = 0.654309474333066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1536000 -9104.4641 -9104.4641 -9265.9965 -9265.9965 312.49536 312.49536 95975 95975 -1055.5091 -1055.5091 1537000 -9107.2502 -9107.2502 -9267.7604 -9267.7604 310.518 310.518 96079.603 96079.603 -1048.2351 -1048.2351 Loop time of 19.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.634 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043945 | 0.043945 | 0.043945 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.79 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546178 ave 546178 max 546178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546178 Ave neighs/atom = 136.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226983451837, Press = 0.662498472578738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1537000 -9107.2502 -9107.2502 -9267.7604 -9267.7604 310.518 310.518 96079.603 96079.603 -1048.2351 -1048.2351 1538000 -9108.6592 -9108.6592 -9269.6691 -9269.6691 311.48462 311.48462 95980.652 95980.652 -1069.4864 -1069.4864 Loop time of 18.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545288 ave 545288 max 545288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545288 Ave neighs/atom = 136.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226286642149, Press = 0.684206801203429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1538000 -9108.6592 -9108.6592 -9269.6691 -9269.6691 311.48462 311.48462 95980.652 95980.652 -1069.4864 -1069.4864 1539000 -9102.4192 -9102.4192 -9264.194 -9264.194 312.96427 312.96427 95947.052 95947.052 -1498.2997 -1498.2997 Loop time of 19.353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.672 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.137 | 19.137 | 19.137 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043797 | 0.043797 | 0.043797 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.79 Other | | 0.01918 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546396 ave 546396 max 546396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546396 Ave neighs/atom = 136.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225223901457, Press = 0.682586289591918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1539000 -9102.4192 -9102.4192 -9264.194 -9264.194 312.96427 312.96427 95947.052 95947.052 -1498.2997 -1498.2997 1540000 -9108.0452 -9108.0452 -9270.7829 -9270.7829 314.82706 314.82706 95905.966 95905.966 898.88208 898.88208 Loop time of 18.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042868 | 0.042868 | 0.042868 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546434 ave 546434 max 546434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546434 Ave neighs/atom = 136.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224905604439, Press = 0.665396571253262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1540000 -9108.0452 -9108.0452 -9270.7829 -9270.7829 314.82706 314.82706 95905.966 95905.966 898.88208 898.88208 1541000 -9101.9988 -9101.9988 -9263.1605 -9263.1605 311.77835 311.77835 96002.756 96002.756 1488.4657 1488.4657 Loop time of 18.2555 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.045 | 18.045 | 18.045 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042672 | 0.042672 | 0.042672 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.81 Other | | 0.0195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546486 ave 546486 max 546486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546486 Ave neighs/atom = 136.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223548962733, Press = 0.673425267885312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1541000 -9101.9988 -9101.9988 -9263.1605 -9263.1605 311.77835 311.77835 96002.756 96002.756 1488.4657 1488.4657 1542000 -9107.0418 -9107.0418 -9265.4683 -9265.4683 306.48673 306.48673 95956.553 95956.553 -1209.2294 -1209.2294 Loop time of 18.968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.269 hours/ns, 52.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.752 | 18.752 | 18.752 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044994 | 0.044994 | 0.044994 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546246 ave 546246 max 546246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546246 Ave neighs/atom = 136.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223565037108, Press = 0.687905045110572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1542000 -9107.0418 -9107.0418 -9265.4683 -9265.4683 306.48673 306.48673 95956.553 95956.553 -1209.2294 -1209.2294 1543000 -9102.291 -9102.291 -9264.4648 -9264.4648 313.73621 313.73621 96028.313 96028.313 1230.1034 1230.1034 Loop time of 19.0957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.79 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546628 ave 546628 max 546628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546628 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224245621675, Press = 0.672589716128048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1543000 -9102.291 -9102.291 -9264.4648 -9264.4648 313.73621 313.73621 96028.313 96028.313 1230.1034 1230.1034 1544000 -9105.6032 -9105.6032 -9269.8298 -9269.8298 317.70734 317.70734 95984.862 95984.862 1838.2131 1838.2131 Loop time of 18.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.914 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042822 | 0.042822 | 0.042822 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14823 | 0.14823 | 0.14823 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545768 ave 545768 max 545768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545768 Ave neighs/atom = 136.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225394548175, Press = 0.693059405473764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1544000 -9105.6032 -9105.6032 -9269.8298 -9269.8298 317.70734 317.70734 95984.862 95984.862 1838.2131 1838.2131 1545000 -9097.2582 -9097.2582 -9262.4123 -9262.4123 319.50176 319.50176 96054.079 96054.079 -847.91741 -847.91741 Loop time of 19.1594 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043691 | 0.043691 | 0.043691 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545846 ave 545846 max 545846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545846 Ave neighs/atom = 136.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226122624958, Press = 0.66839199766674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1545000 -9097.2582 -9097.2582 -9262.4123 -9262.4123 319.50176 319.50176 96054.079 96054.079 -847.91741 -847.91741 1546000 -9105.9614 -9105.9614 -9267.4963 -9267.4963 312.50012 312.50012 95999.086 95999.086 888.01107 888.01107 Loop time of 18.3012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.091 | 18.091 | 18.091 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545704 ave 545704 max 545704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545704 Ave neighs/atom = 136.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227274003056, Press = 0.6829117508877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1546000 -9105.9614 -9105.9614 -9267.4963 -9267.4963 312.50012 312.50012 95999.086 95999.086 888.01107 888.01107 1547000 -9103.8346 -9103.8346 -9266.5514 -9266.5514 314.78674 314.78674 96001.801 96001.801 -43.659736 -43.659736 Loop time of 18.5424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.660 ns/day, 5.151 hours/ns, 53.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043316 | 0.043316 | 0.043316 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546366 ave 546366 max 546366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546366 Ave neighs/atom = 136.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226814029748, Press = 0.666529849019597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1547000 -9103.8346 -9103.8346 -9266.5514 -9266.5514 314.78674 314.78674 96001.801 96001.801 -43.659736 -43.659736 1548000 -9109.7495 -9109.7495 -9271.7294 -9271.7294 313.36112 313.36112 95927.375 95927.375 2881.659 2881.659 Loop time of 17.9925 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.772 | 17.772 | 17.772 | 0.0 | 98.77 Neigh | 0.013225 | 0.013225 | 0.013225 | 0.0 | 0.07 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545806 ave 545806 max 545806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545806 Ave neighs/atom = 136.452 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225928892445, Press = 0.683221799479945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1548000 -9109.7495 -9109.7495 -9271.7294 -9271.7294 313.36112 313.36112 95927.375 95927.375 2881.659 2881.659 1549000 -9106.2205 -9106.2205 -9267.873 -9267.873 312.72766 312.72766 96115.902 96115.902 -4890.3562 -4890.3562 Loop time of 18.0091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.798 ns/day, 5.003 hours/ns, 55.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.801 | 17.801 | 17.801 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546464 ave 546464 max 546464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546464 Ave neighs/atom = 136.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225990341321, Press = 0.65694354253739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1549000 -9106.2205 -9106.2205 -9267.873 -9267.873 312.72766 312.72766 96115.902 96115.902 -4890.3562 -4890.3562 1550000 -9101.5632 -9101.5632 -9265.7378 -9265.7378 317.60692 317.60692 96100.724 96100.724 -3592.1101 -3592.1101 Loop time of 18.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.578 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545414 ave 545414 max 545414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545414 Ave neighs/atom = 136.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227431062854, Press = 0.663635288950954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1550000 -9101.5632 -9101.5632 -9265.7378 -9265.7378 317.60692 317.60692 96100.724 96100.724 -3592.1101 -3592.1101 1551000 -9105.8127 -9105.8127 -9266.0178 -9266.0178 309.92759 309.92759 96017.949 96017.949 614.90723 614.90723 Loop time of 18.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.81 Other | | 0.02014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545346 ave 545346 max 545346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545346 Ave neighs/atom = 136.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227942439403, Press = 0.6700973204325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1551000 -9105.8127 -9105.8127 -9266.0178 -9266.0178 309.92759 309.92759 96017.949 96017.949 614.90723 614.90723 1552000 -9109.5383 -9109.5383 -9266.8861 -9266.8861 304.39987 304.39987 96039.73 96039.73 -3559.6174 -3559.6174 Loop time of 18.6538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.632 ns/day, 5.182 hours/ns, 53.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.442 | 18.442 | 18.442 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546072 ave 546072 max 546072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546072 Ave neighs/atom = 136.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227943862298, Press = 0.668446862018082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1552000 -9109.5383 -9109.5383 -9266.8861 -9266.8861 304.39987 304.39987 96039.73 96039.73 -3559.6174 -3559.6174 1553000 -9104.0195 -9104.0195 -9267.3572 -9267.3572 315.98785 315.98785 96142.632 96142.632 -1535.6594 -1535.6594 Loop time of 18.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042611 | 0.042611 | 0.042611 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545726 ave 545726 max 545726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545726 Ave neighs/atom = 136.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227844774421, Press = 0.678355931320465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1553000 -9104.0195 -9104.0195 -9267.3572 -9267.3572 315.98785 315.98785 96142.632 96142.632 -1535.6594 -1535.6594 1554000 -9103.6023 -9103.6023 -9265.871 -9265.871 313.91972 313.91972 96059.81 96059.81 -3641.802 -3641.802 Loop time of 19 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.278 hours/ns, 52.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.788 | 18.788 | 18.788 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042925 | 0.042925 | 0.042925 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.79 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544966 ave 544966 max 544966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544966 Ave neighs/atom = 136.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229256839246, Press = 0.662240301626329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1554000 -9103.6023 -9103.6023 -9265.871 -9265.871 313.91972 313.91972 96059.81 96059.81 -3641.802 -3641.802 1555000 -9101.6837 -9101.6837 -9263.9258 -9263.9258 313.86835 313.86835 96057.495 96057.495 -1555.6023 -1555.6023 Loop time of 18.0978 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042447 | 0.042447 | 0.042447 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.82 Other | | 0.01835 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545714 ave 545714 max 545714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545714 Ave neighs/atom = 136.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229618518096, Press = 0.67127365572267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1555000 -9101.6837 -9101.6837 -9263.9258 -9263.9258 313.86835 313.86835 96057.495 96057.495 -1555.6023 -1555.6023 1556000 -9107.3733 -9107.3733 -9266.2874 -9266.2874 307.43 307.43 95942.525 95942.525 1968.9253 1968.9253 Loop time of 18.8883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.675 | 18.675 | 18.675 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043444 | 0.043444 | 0.043444 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545596 ave 545596 max 545596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545596 Ave neighs/atom = 136.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230727384248, Press = 0.6905473220167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1556000 -9107.3733 -9107.3733 -9266.2874 -9266.2874 307.43 307.43 95942.525 95942.525 1968.9253 1968.9253 1557000 -9105.5419 -9105.5419 -9266.8439 -9266.8439 312.04963 312.04963 96091.684 96091.684 -2939.5981 -2939.5981 Loop time of 18.8848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.575 ns/day, 5.246 hours/ns, 52.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043451 | 0.043451 | 0.043451 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546460 ave 546460 max 546460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546460 Ave neighs/atom = 136.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230681340126, Press = 0.66510678979387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1557000 -9105.5419 -9105.5419 -9266.8439 -9266.8439 312.04963 312.04963 96091.684 96091.684 -2939.5981 -2939.5981 1558000 -9104.3401 -9104.3401 -9267.5885 -9267.5885 315.81496 315.81496 96027.848 96027.848 1278.4447 1278.4447 Loop time of 18.0534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.844 | 17.844 | 17.844 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042538 | 0.042538 | 0.042538 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.82 Other | | 0.0184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545370 ave 545370 max 545370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545370 Ave neighs/atom = 136.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229637622314, Press = 0.678164693640108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1558000 -9104.3401 -9104.3401 -9267.5885 -9267.5885 315.81496 315.81496 96027.848 96027.848 1278.4447 1278.4447 1559000 -9102.3311 -9102.3311 -9268.1238 -9268.1238 320.73713 320.73713 96109.705 96109.705 565.58545 565.58545 Loop time of 18.7969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.221 hours/ns, 53.200 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.584 | 18.584 | 18.584 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546068 ave 546068 max 546068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546068 Ave neighs/atom = 136.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22913110194, Press = 0.655933160381415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1559000 -9102.3311 -9102.3311 -9268.1238 -9268.1238 320.73713 320.73713 96109.705 96109.705 565.58545 565.58545 1560000 -9105.4986 -9105.4986 -9267.039 -9267.039 312.51088 312.51088 96141.747 96141.747 -1279.6983 -1279.6983 Loop time of 18.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.093 hours/ns, 54.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.124 | 18.124 | 18.124 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042774 | 0.042774 | 0.042774 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.81 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545376 ave 545376 max 545376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545376 Ave neighs/atom = 136.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229166949382, Press = 0.657161046621573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1560000 -9105.4986 -9105.4986 -9267.039 -9267.039 312.51088 312.51088 96141.747 96141.747 -1279.6983 -1279.6983 1561000 -9101.0679 -9101.0679 -9268.295 -9268.295 323.51222 323.51222 96086.227 96086.227 1609.7063 1609.7063 Loop time of 18.4335 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.120 hours/ns, 54.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.223 | 18.223 | 18.223 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04284 | 0.04284 | 0.04284 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545176 ave 545176 max 545176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545176 Ave neighs/atom = 136.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229223529838, Press = 0.663936011614299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1561000 -9101.0679 -9101.0679 -9268.295 -9268.295 323.51222 323.51222 96086.227 96086.227 1609.7063 1609.7063 1562000 -9106.9849 -9106.9849 -9267.9726 -9267.9726 311.44161 311.44161 96050.791 96050.791 983.24647 983.24647 Loop time of 18.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043009 | 0.043009 | 0.043009 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545564 ave 545564 max 545564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545564 Ave neighs/atom = 136.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229890908822, Press = 0.662071264088407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1562000 -9106.9849 -9106.9849 -9267.9726 -9267.9726 311.44161 311.44161 96050.791 96050.791 983.24647 983.24647 1563000 -9110.3423 -9110.3423 -9264.6921 -9264.6921 298.60015 298.60015 96003.632 96003.632 367.30341 367.30341 Loop time of 18.2232 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.875 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18 | 18 | 18 | 0.0 | 98.78 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.07 Comm | 0.042885 | 0.042885 | 0.042885 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545770 ave 545770 max 545770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545770 Ave neighs/atom = 136.442 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230147217915, Press = 0.680530462258424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1563000 -9110.3423 -9110.3423 -9264.6921 -9264.6921 298.60015 298.60015 96003.632 96003.632 367.30341 367.30341 1564000 -9103.1451 -9103.1451 -9264.6433 -9264.6433 312.4293 312.4293 96032.413 96032.413 268.38286 268.38286 Loop time of 18.0905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042491 | 0.042491 | 0.042491 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545976 ave 545976 max 545976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545976 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229624899584, Press = 0.650719358215689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1564000 -9103.1451 -9103.1451 -9264.6433 -9264.6433 312.4293 312.4293 96032.413 96032.413 268.38286 268.38286 1565000 -9111.2691 -9111.2691 -9266.6433 -9266.6433 300.58185 300.58185 96067.127 96067.127 1699.0576 1699.0576 Loop time of 18.7857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.573 | 18.573 | 18.573 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545972 ave 545972 max 545972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545972 Ave neighs/atom = 136.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227895593584, Press = 0.669130484429741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1565000 -9111.2691 -9111.2691 -9266.6433 -9266.6433 300.58185 300.58185 96067.127 96067.127 1699.0576 1699.0576 1566000 -9100.9436 -9100.9436 -9264.1791 -9264.1791 315.7901 315.7901 95982.529 95982.529 554.64076 554.64076 Loop time of 17.6652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042137 | 0.042137 | 0.042137 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 0.83 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545686 ave 545686 max 545686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545686 Ave neighs/atom = 136.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227482080533, Press = 0.671837709987417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1566000 -9100.9436 -9100.9436 -9264.1791 -9264.1791 315.7901 315.7901 95982.529 95982.529 554.64076 554.64076 1567000 -9104.5646 -9104.5646 -9265.772 -9265.772 311.86652 311.86652 96046.556 96046.556 2287.9611 2287.9611 Loop time of 19.2126 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.049 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043716 | 0.043716 | 0.043716 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.79 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546082 ave 546082 max 546082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546082 Ave neighs/atom = 136.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226854862789, Press = 0.68029494297258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1567000 -9104.5646 -9104.5646 -9265.772 -9265.772 311.86652 311.86652 96046.556 96046.556 2287.9611 2287.9611 1568000 -9108.5146 -9108.5146 -9266.9358 -9266.9358 306.4765 306.4765 96073.341 96073.341 2445.7187 2445.7187 Loop time of 18.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.80 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545634 ave 545634 max 545634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545634 Ave neighs/atom = 136.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225865998909, Press = 0.674811537875498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1568000 -9108.5146 -9108.5146 -9266.9358 -9266.9358 306.4765 306.4765 96073.341 96073.341 2445.7187 2445.7187 1569000 -9107.8212 -9107.8212 -9270.2729 -9270.2729 314.2737 314.2737 96089.641 96089.641 1486.2085 1486.2085 Loop time of 18.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.981 | 17.981 | 17.981 | 0.0 | 98.77 Neigh | 0.013177 | 0.013177 | 0.013177 | 0.0 | 0.07 Comm | 0.0427 | 0.0427 | 0.0427 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545294 ave 545294 max 545294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545294 Ave neighs/atom = 136.323 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226272304915, Press = 0.674571628549514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1569000 -9107.8212 -9107.8212 -9270.2729 -9270.2729 314.2737 314.2737 96089.641 96089.641 1486.2085 1486.2085 1570000 -9101.7772 -9101.7772 -9263.5378 -9263.5378 312.93682 312.93682 96047.255 96047.255 2495.4123 2495.4123 Loop time of 18.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042917 | 0.042917 | 0.042917 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14921 | 0.14921 | 0.14921 | 0.0 | 0.82 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545572 ave 545572 max 545572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545572 Ave neighs/atom = 136.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226888421116, Press = 0.691905766793821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1570000 -9101.7772 -9101.7772 -9263.5378 -9263.5378 312.93682 312.93682 96047.255 96047.255 2495.4123 2495.4123 1571000 -9105.1477 -9105.1477 -9265.3428 -9265.3428 309.90829 309.90829 96070.993 96070.993 -1811.3773 -1811.3773 Loop time of 18.5803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043308 | 0.043308 | 0.043308 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.81 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545822 ave 545822 max 545822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545822 Ave neighs/atom = 136.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226318594376, Press = 0.702307536571947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1571000 -9105.1477 -9105.1477 -9265.3428 -9265.3428 309.90829 309.90829 96070.993 96070.993 -1811.3773 -1811.3773 1572000 -9109.321 -9109.321 -9270.4489 -9270.4489 311.71285 311.71285 96051.978 96051.978 -715.03883 -715.03883 Loop time of 18.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042918 | 0.042918 | 0.042918 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545794 ave 545794 max 545794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545794 Ave neighs/atom = 136.448 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22566055131, Press = 0.686110962247893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1572000 -9109.321 -9109.321 -9270.4489 -9270.4489 311.71285 311.71285 96051.978 96051.978 -715.03883 -715.03883 1573000 -9101.8325 -9101.8325 -9265.0862 -9265.0862 315.82532 315.82532 96025.336 96025.336 -428.3873 -428.3873 Loop time of 18.8688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.579 ns/day, 5.241 hours/ns, 52.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.654 | 18.654 | 18.654 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.02055 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545910 ave 545910 max 545910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545910 Ave neighs/atom = 136.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2253475722, Press = 0.654281412710779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1573000 -9101.8325 -9101.8325 -9265.0862 -9265.0862 315.82532 315.82532 96025.336 96025.336 -428.3873 -428.3873 1574000 -9106.5948 -9106.5948 -9270.0614 -9270.0614 316.23727 316.23727 96093.413 96093.413 -3990.0959 -3990.0959 Loop time of 19.7182 on 1 procs for 1000 steps with 4000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.715 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044346 | 0.044346 | 0.044346 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.78 Other | | 0.01954 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546042 ave 546042 max 546042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546042 Ave neighs/atom = 136.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22565312543, Press = 0.651928243398155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1574000 -9106.5948 -9106.5948 -9270.0614 -9270.0614 316.23727 316.23727 96093.413 96093.413 -3990.0959 -3990.0959 1575000 -9104.8341 -9104.8341 -9267.5522 -9267.5522 314.78918 314.78918 96112.404 96112.404 631.81257 631.81257 Loop time of 18.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 98.78 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.07 Comm | 0.042761 | 0.042761 | 0.042761 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545280 ave 545280 max 545280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545280 Ave neighs/atom = 136.32 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225467763302, Press = 0.662886439333326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1575000 -9104.8341 -9104.8341 -9267.5522 -9267.5522 314.78918 314.78918 96112.404 96112.404 631.81257 631.81257 1576000 -9105.4408 -9105.4408 -9266.1784 -9266.1784 310.95776 310.95776 96007.561 96007.561 2207.3495 2207.3495 Loop time of 18.6481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.436 | 18.436 | 18.436 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545338 ave 545338 max 545338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545338 Ave neighs/atom = 136.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225336880024, Press = 0.654042318160094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1576000 -9105.4408 -9105.4408 -9266.1784 -9266.1784 310.95776 310.95776 96007.561 96007.561 2207.3495 2207.3495 1577000 -9104.7149 -9104.7149 -9267.2615 -9267.2615 314.45738 314.45738 96114.055 96114.055 -3105.1472 -3105.1472 Loop time of 18.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.057 hours/ns, 54.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.995 | 17.995 | 17.995 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042394 | 0.042394 | 0.042394 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545886 ave 545886 max 545886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545886 Ave neighs/atom = 136.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224601916086, Press = 0.660054418206649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1577000 -9104.7149 -9104.7149 -9267.2615 -9267.2615 314.45738 314.45738 96114.055 96114.055 -3105.1472 -3105.1472 1578000 -9107.0282 -9107.0282 -9268.9249 -9268.9249 313.20015 313.20015 96093.116 96093.116 -1325.7771 -1325.7771 Loop time of 18.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.977 | 17.977 | 17.977 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042666 | 0.042666 | 0.042666 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545338 ave 545338 max 545338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545338 Ave neighs/atom = 136.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224500514039, Press = 0.671445173124652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1578000 -9107.0282 -9107.0282 -9268.9249 -9268.9249 313.20015 313.20015 96093.116 96093.116 -1325.7771 -1325.7771 1579000 -9100.8344 -9100.8344 -9267.0476 -9267.0476 321.55068 321.55068 96025.539 96025.539 1751.1901 1751.1901 Loop time of 18.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545274 ave 545274 max 545274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545274 Ave neighs/atom = 136.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224569829844, Press = 0.662553679857608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1579000 -9100.8344 -9100.8344 -9267.0476 -9267.0476 321.55068 321.55068 96025.539 96025.539 1751.1901 1751.1901 1580000 -9107.4418 -9107.4418 -9268.9261 -9268.9261 312.40236 312.40236 96037.963 96037.963 2874.102 2874.102 Loop time of 18.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042854 | 0.042854 | 0.042854 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.81 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545946 ave 545946 max 545946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545946 Ave neighs/atom = 136.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224875633063, Press = 0.676881579401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1580000 -9107.4418 -9107.4418 -9268.9261 -9268.9261 312.40236 312.40236 96037.963 96037.963 2874.102 2874.102 1581000 -9111.4608 -9111.4608 -9271.7436 -9271.7436 310.07795 310.07795 96010.648 96010.648 1683.0611 1683.0611 Loop time of 18.6621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.451 | 18.451 | 18.451 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545864 ave 545864 max 545864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545864 Ave neighs/atom = 136.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224707674621, Press = 0.648386407056776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1581000 -9111.4608 -9111.4608 -9271.7436 -9271.7436 310.07795 310.07795 96010.648 96010.648 1683.0611 1683.0611 1582000 -9104.3078 -9104.3078 -9266.6374 -9266.6374 314.03761 314.03761 96108.563 96108.563 -697.25721 -697.25721 Loop time of 19.0489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.497 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1533 | 0.1533 | 0.1533 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546072 ave 546072 max 546072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546072 Ave neighs/atom = 136.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223241387644, Press = 0.66109789960882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1582000 -9104.3078 -9104.3078 -9266.6374 -9266.6374 314.03761 314.03761 96108.563 96108.563 -697.25721 -697.25721 1583000 -9111.6852 -9111.6852 -9270.9481 -9270.9481 308.10485 308.10485 96078.087 96078.087 1708.4094 1708.4094 Loop time of 17.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.79 | 17.79 | 17.79 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545274 ave 545274 max 545274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545274 Ave neighs/atom = 136.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222750443846, Press = 0.657427201575086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1583000 -9111.6852 -9111.6852 -9270.9481 -9270.9481 308.10485 308.10485 96078.087 96078.087 1708.4094 1708.4094 1584000 -9103.4021 -9103.4021 -9267.6787 -9267.6787 317.80437 317.80437 96021.096 96021.096 628.09883 628.09883 Loop time of 18.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.769 ns/day, 5.033 hours/ns, 55.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042489 | 0.042489 | 0.042489 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545630 ave 545630 max 545630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545630 Ave neighs/atom = 136.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221659042519, Press = 0.657095672348681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1584000 -9103.4021 -9103.4021 -9267.6787 -9267.6787 317.80437 317.80437 96021.096 96021.096 628.09883 628.09883 1585000 -9108.8672 -9108.8672 -9268.4239 -9268.4239 308.67328 308.67328 96099.928 96099.928 -122.7953 -122.7953 Loop time of 18.565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.865 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04427 | 0.04427 | 0.04427 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545870 ave 545870 max 545870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545870 Ave neighs/atom = 136.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221536278287, Press = 0.666452786762862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1585000 -9108.8672 -9108.8672 -9268.4239 -9268.4239 308.67328 308.67328 96099.928 96099.928 -122.7953 -122.7953 1586000 -9102.583 -9102.583 -9267.6727 -9267.6727 319.37716 319.37716 96093.877 96093.877 720.08869 720.08869 Loop time of 18.7975 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545256 ave 545256 max 545256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545256 Ave neighs/atom = 136.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22164992583, Press = 0.657198438351747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1586000 -9102.583 -9102.583 -9267.6727 -9267.6727 319.37716 319.37716 96093.877 96093.877 720.08869 720.08869 1587000 -9105.6976 -9105.6976 -9265.9309 -9265.9309 309.98219 309.98219 96054.751 96054.751 26.553137 26.553137 Loop time of 18.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042996 | 0.042996 | 0.042996 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545642 ave 545642 max 545642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545642 Ave neighs/atom = 136.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222555566362, Press = 0.663621812948351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1587000 -9105.6976 -9105.6976 -9265.9309 -9265.9309 309.98219 309.98219 96054.751 96054.751 26.553137 26.553137 1588000 -9110.523 -9110.523 -9269.3343 -9269.3343 307.23118 307.23118 96055.147 96055.147 69.939114 69.939114 Loop time of 18.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043839 | 0.043839 | 0.043839 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545800 ave 545800 max 545800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545800 Ave neighs/atom = 136.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221328197427, Press = 0.654077158142479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1588000 -9110.523 -9110.523 -9269.3343 -9269.3343 307.23118 307.23118 96055.147 96055.147 69.939114 69.939114 1589000 -9106.0852 -9106.0852 -9269.4574 -9269.4574 316.05455 316.05455 96043.625 96043.625 31.484616 31.484616 Loop time of 18.9206 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043887 | 0.043887 | 0.043887 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545612 ave 545612 max 545612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545612 Ave neighs/atom = 136.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221239131289, Press = 0.668425504565042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1589000 -9106.0852 -9106.0852 -9269.4574 -9269.4574 316.05455 316.05455 96043.625 96043.625 31.484616 31.484616 1590000 -9103.4822 -9103.4822 -9268.1492 -9268.1492 318.55954 318.55954 96087.7 96087.7 242.57423 242.57423 Loop time of 18.647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.435 | 18.435 | 18.435 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545862 ave 545862 max 545862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545862 Ave neighs/atom = 136.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220765374913, Press = 0.654007334791105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1590000 -9103.4822 -9103.4822 -9268.1492 -9268.1492 318.55954 318.55954 96087.7 96087.7 242.57423 242.57423 1591000 -9105.3765 -9105.3765 -9267.5199 -9267.5199 313.6774 313.6774 96053.892 96053.892 1404.8056 1404.8056 Loop time of 18.6569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545666 ave 545666 max 545666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545666 Ave neighs/atom = 136.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220953265629, Press = 0.655184992470289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1591000 -9105.3765 -9105.3765 -9267.5199 -9267.5199 313.6774 313.6774 96053.892 96053.892 1404.8056 1404.8056 1592000 -9106.928 -9106.928 -9266.5835 -9266.5835 308.86449 308.86449 95997.453 95997.453 3251.1101 3251.1101 Loop time of 18.4359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545588 ave 545588 max 545588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545588 Ave neighs/atom = 136.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220751377279, Press = 0.646409642950552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1592000 -9106.928 -9106.928 -9266.5835 -9266.5835 308.86449 308.86449 95997.453 95997.453 3251.1101 3251.1101 1593000 -9102.4292 -9102.4292 -9265.1913 -9265.1913 314.87423 314.87423 96091.759 96091.759 -4252.5268 -4252.5268 Loop time of 19.5962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.409 ns/day, 5.443 hours/ns, 51.030 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.378 | 19.378 | 19.378 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044216 | 0.044216 | 0.044216 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 0.79 Other | | 0.01935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546124 ave 546124 max 546124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546124 Ave neighs/atom = 136.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22066077443, Press = 0.658696906623948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1593000 -9102.4292 -9102.4292 -9265.1913 -9265.1913 314.87423 314.87423 96091.759 96091.759 -4252.5268 -4252.5268 1594000 -9109.5648 -9109.5648 -9272.6748 -9272.6748 315.54727 315.54727 96110.332 96110.332 -84.664683 -84.664683 Loop time of 18.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043356 | 0.043356 | 0.043356 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545416 ave 545416 max 545416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545416 Ave neighs/atom = 136.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221407982373, Press = 0.658688529407399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1594000 -9109.5648 -9109.5648 -9272.6748 -9272.6748 315.54727 315.54727 96110.332 96110.332 -84.664683 -84.664683 1595000 -9104.2062 -9104.2062 -9269.5392 -9269.5392 319.84785 319.84785 96026.288 96026.288 3316.0428 3316.0428 Loop time of 19.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.031 | 19.031 | 19.031 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043861 | 0.043861 | 0.043861 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545480 ave 545480 max 545480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545480 Ave neighs/atom = 136.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222393482547, Press = 0.674541769436253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1595000 -9104.2062 -9104.2062 -9269.5392 -9269.5392 319.84785 319.84785 96026.288 96026.288 3316.0428 3316.0428 1596000 -9105.951 -9105.951 -9270.0619 -9270.0619 317.48363 317.48363 96084.421 96084.421 2184.6602 2184.6602 Loop time of 17.5605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.920 ns/day, 4.878 hours/ns, 56.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.355 | 17.355 | 17.355 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14603 | 0.14603 | 0.14603 | 0.0 | 0.83 Other | | 0.01796 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546284 ave 546284 max 546284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546284 Ave neighs/atom = 136.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222912460995, Press = 0.652356896282042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1596000 -9105.951 -9105.951 -9270.0619 -9270.0619 317.48363 317.48363 96084.421 96084.421 2184.6602 2184.6602 1597000 -9101.9903 -9101.9903 -9267.3468 -9267.3468 319.89339 319.89339 96182.839 96182.839 -1449.6926 -1449.6926 Loop time of 18.9977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.766 | 18.766 | 18.766 | 0.0 | 98.78 Neigh | 0.018324 | 0.018324 | 0.018324 | 0.0 | 0.10 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545906 ave 545906 max 545906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545906 Ave neighs/atom = 136.476 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223804063706, Press = 0.643559588541699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1597000 -9101.9903 -9101.9903 -9267.3468 -9267.3468 319.89339 319.89339 96182.839 96182.839 -1449.6926 -1449.6926 1598000 -9107.5377 -9107.5377 -9267.0604 -9267.0604 308.60758 308.60758 96052.111 96052.111 -1103.3399 -1103.3399 Loop time of 18.574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.80 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545040 ave 545040 max 545040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545040 Ave neighs/atom = 136.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224045446743, Press = 0.645886695713764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1598000 -9107.5377 -9107.5377 -9267.0604 -9267.0604 308.60758 308.60758 96052.111 96052.111 -1103.3399 -1103.3399 1599000 -9103.8609 -9103.8609 -9266.4685 -9266.4685 314.5754 314.5754 96100.229 96100.229 -1194.8629 -1194.8629 Loop time of 18.9743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.271 hours/ns, 52.703 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043103 | 0.043103 | 0.043103 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.80 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545596 ave 545596 max 545596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545596 Ave neighs/atom = 136.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224675363586, Press = 0.641135031611301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1599000 -9103.8609 -9103.8609 -9266.4685 -9266.4685 314.5754 314.5754 96100.229 96100.229 -1194.8629 -1194.8629 1600000 -9107.0411 -9107.0411 -9268.0106 -9268.0106 311.40646 311.40646 96064.704 96064.704 2960.1014 2960.1014 Loop time of 18.4177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.207 | 18.207 | 18.207 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04265 | 0.04265 | 0.04265 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545334 ave 545334 max 545334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545334 Ave neighs/atom = 136.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22443913447, Press = 0.662074260481301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1600000 -9107.0411 -9107.0411 -9268.0106 -9268.0106 311.40646 311.40646 96064.704 96064.704 2960.1014 2960.1014 1601000 -9104.9659 -9104.9659 -9267.3723 -9267.3723 314.18612 314.18612 96129.645 96129.645 440.98745 440.98745 Loop time of 17.8196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.849 ns/day, 4.950 hours/ns, 56.118 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.612 | 17.612 | 17.612 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042195 | 0.042195 | 0.042195 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14719 | 0.14719 | 0.14719 | 0.0 | 0.83 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545574 ave 545574 max 545574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545574 Ave neighs/atom = 136.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224271799417, Press = 0.632313743081363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1601000 -9104.9659 -9104.9659 -9267.3723 -9267.3723 314.18612 314.18612 96129.645 96129.645 440.98745 440.98745 1602000 -9102.4876 -9102.4876 -9268.7786 -9268.7786 321.70125 321.70125 96103.411 96103.411 -70.931436 -70.931436 Loop time of 18.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.132 | 18.132 | 18.132 | 0.0 | 98.76 Neigh | 0.016248 | 0.016248 | 0.016248 | 0.0 | 0.09 Comm | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.23 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544642 ave 544642 max 544642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544642 Ave neighs/atom = 136.161 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225599484572, Press = 0.650807000082728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1602000 -9102.4876 -9102.4876 -9268.7786 -9268.7786 321.70125 321.70125 96103.411 96103.411 -70.931436 -70.931436 1603000 -9105.2173 -9105.2173 -9266.2604 -9266.2604 311.54891 311.54891 96069.371 96069.371 -216.43853 -216.43853 Loop time of 17.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.984 hours/ns, 55.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.735 | 17.735 | 17.735 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14756 | 0.14756 | 0.14756 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545452 ave 545452 max 545452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545452 Ave neighs/atom = 136.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225453472337, Press = 0.648799611603977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1603000 -9105.2173 -9105.2173 -9266.2604 -9266.2604 311.54891 311.54891 96069.371 96069.371 -216.43853 -216.43853 1604000 -9106.1214 -9106.1214 -9268.4591 -9268.4591 314.05329 314.05329 96112.613 96112.613 -270.10652 -270.10652 Loop time of 18.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043079 | 0.043079 | 0.043079 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545496 ave 545496 max 545496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545496 Ave neighs/atom = 136.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225790871072, Press = 0.661888947216967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1604000 -9106.1214 -9106.1214 -9268.4591 -9268.4591 314.05329 314.05329 96112.613 96112.613 -270.10652 -270.10652 1605000 -9108.3188 -9108.3188 -9270.842 -9270.842 314.41216 314.41216 96128.271 96128.271 -1899.7895 -1899.7895 Loop time of 18.3306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.12 | 18.12 | 18.12 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042612 | 0.042612 | 0.042612 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545212 ave 545212 max 545212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545212 Ave neighs/atom = 136.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226119348216, Press = 0.633303048260416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1605000 -9108.3188 -9108.3188 -9270.842 -9270.842 314.41216 314.41216 96128.271 96128.271 -1899.7895 -1899.7895 1606000 -9103.204 -9103.204 -9266.0585 -9266.0585 315.05309 315.05309 96107.205 96107.205 542.6398 542.6398 Loop time of 17.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.863 ns/day, 4.935 hours/ns, 56.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.559 | 17.559 | 17.559 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041937 | 0.041937 | 0.041937 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.83 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545182 ave 545182 max 545182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545182 Ave neighs/atom = 136.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22704819763, Press = 0.639445213206201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1606000 -9103.204 -9103.204 -9266.0585 -9266.0585 315.05309 315.05309 96107.205 96107.205 542.6398 542.6398 1607000 -9109.8082 -9109.8082 -9268.4871 -9268.4871 306.975 306.975 96103.625 96103.625 2326.2524 2326.2524 Loop time of 17.8822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.674 | 17.674 | 17.674 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042408 | 0.042408 | 0.042408 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.83 Other | | 0.0183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545456 ave 545456 max 545456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545456 Ave neighs/atom = 136.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227443998491, Press = 0.650509872496265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1607000 -9109.8082 -9109.8082 -9268.4871 -9268.4871 306.975 306.975 96103.625 96103.625 2326.2524 2326.2524 1608000 -9100.7486 -9100.7486 -9261.5199 -9261.5199 311.02292 311.02292 96096.989 96096.989 -764.62978 -764.62978 Loop time of 18.3969 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.110 hours/ns, 54.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.186 | 18.186 | 18.186 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545508 ave 545508 max 545508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545508 Ave neighs/atom = 136.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228154345312, Press = 0.650064168343873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1608000 -9100.7486 -9100.7486 -9261.5199 -9261.5199 311.02292 311.02292 96096.989 96096.989 -764.62978 -764.62978 1609000 -9105.8952 -9105.8952 -9266.4033 -9266.4033 310.51384 310.51384 96172.995 96172.995 112.51347 112.51347 Loop time of 18.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.375 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.523 | 18.523 | 18.523 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545366 ave 545366 max 545366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545366 Ave neighs/atom = 136.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22850292886, Press = 0.635739695740942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1609000 -9105.8952 -9105.8952 -9266.4033 -9266.4033 310.51384 310.51384 96172.995 96172.995 112.51347 112.51347 1610000 -9106.7036 -9106.7036 -9268.6147 -9268.6147 313.22807 313.22807 96117.961 96117.961 -1565.352 -1565.352 Loop time of 19.1995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.085 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043702 | 0.043702 | 0.043702 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545238 ave 545238 max 545238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545238 Ave neighs/atom = 136.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228830751724, Press = 0.634197586620489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1610000 -9106.7036 -9106.7036 -9268.6147 -9268.6147 313.22807 313.22807 96117.961 96117.961 -1565.352 -1565.352 1611000 -9099.9941 -9099.9941 -9265.8673 -9265.8673 320.89279 320.89279 96076.162 96076.162 990.4872 990.4872 Loop time of 17.9636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.810 ns/day, 4.990 hours/ns, 55.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.755 | 17.755 | 17.755 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042713 | 0.042713 | 0.042713 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545300 ave 545300 max 545300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545300 Ave neighs/atom = 136.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229785726281, Press = 0.652542764088515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1611000 -9099.9941 -9099.9941 -9265.8673 -9265.8673 320.89279 320.89279 96076.162 96076.162 990.4872 990.4872 1612000 -9108.8969 -9108.8969 -9267.935 -9267.935 307.66992 307.66992 96142.301 96142.301 -2444.8936 -2444.8936 Loop time of 18.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.656 ns/day, 5.154 hours/ns, 53.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 98.79 Neigh | 0.013148 | 0.013148 | 0.013148 | 0.0 | 0.07 Comm | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545820 ave 545820 max 545820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545820 Ave neighs/atom = 136.455 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230123466302, Press = 0.614357244497359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1612000 -9108.8969 -9108.8969 -9267.935 -9267.935 307.66992 307.66992 96142.301 96142.301 -2444.8936 -2444.8936 1613000 -9103.2715 -9103.2715 -9263.7871 -9263.7871 310.52835 310.52835 96142.423 96142.423 32.917667 32.917667 Loop time of 18.6916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.192 hours/ns, 53.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544958 ave 544958 max 544958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544958 Ave neighs/atom = 136.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231015612031, Press = 0.630849733871108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1613000 -9103.2715 -9103.2715 -9263.7871 -9263.7871 310.52835 310.52835 96142.423 96142.423 32.917667 32.917667 1614000 -9109.8802 -9109.8802 -9268.8228 -9268.8228 307.48516 307.48516 96146.296 96146.296 710.40402 710.40402 Loop time of 18.3984 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.176 | 18.176 | 18.176 | 0.0 | 98.79 Neigh | 0.012584 | 0.012584 | 0.012584 | 0.0 | 0.07 Comm | 0.043033 | 0.043033 | 0.043033 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.81 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545404 ave 545404 max 545404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545404 Ave neighs/atom = 136.351 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231039981285, Press = 0.632461971063704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1614000 -9109.8802 -9109.8802 -9268.8228 -9268.8228 307.48516 307.48516 96146.296 96146.296 710.40402 710.40402 1615000 -9101.368 -9101.368 -9264.9324 -9264.9324 316.42651 316.42651 96117.969 96117.969 -1682.8667 -1682.8667 Loop time of 19.2576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.928 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.78 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 0.10 Comm | 0.043912 | 0.043912 | 0.043912 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.79 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545184 ave 545184 max 545184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545184 Ave neighs/atom = 136.296 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231752062083, Press = 0.646089702361175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1615000 -9101.368 -9101.368 -9264.9324 -9264.9324 316.42651 316.42651 96117.969 96117.969 -1682.8667 -1682.8667 1616000 -9106.574 -9106.574 -9269.2548 -9269.2548 314.71695 314.71695 96160.946 96160.946 -838.61707 -838.61707 Loop time of 18.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.353 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042402 | 0.042402 | 0.042402 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14854 | 0.14854 | 0.14854 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545376 ave 545376 max 545376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545376 Ave neighs/atom = 136.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232114655007, Press = 0.625780307173696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1616000 -9106.574 -9106.574 -9269.2548 -9269.2548 314.71695 314.71695 96160.946 96160.946 -838.61707 -838.61707 1617000 -9107.259 -9107.259 -9271.0527 -9271.0527 316.86999 316.86999 96140.289 96140.289 -232.50969 -232.50969 Loop time of 18.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042115 | 0.042115 | 0.042115 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 0.82 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544822 ave 544822 max 544822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544822 Ave neighs/atom = 136.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233438242242, Press = 0.638494487687269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1617000 -9107.259 -9107.259 -9271.0527 -9271.0527 316.86999 316.86999 96140.289 96140.289 -232.50969 -232.50969 1618000 -9105.0062 -9105.0062 -9269.9524 -9269.9524 319.09968 319.09968 96156.749 96156.749 -1808.2028 -1808.2028 Loop time of 19.0527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.80 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545226 ave 545226 max 545226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545226 Ave neighs/atom = 136.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.234079299622, Press = 0.639974178777341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1618000 -9105.0062 -9105.0062 -9269.9524 -9269.9524 319.09968 319.09968 96156.749 96156.749 -1808.2028 -1808.2028 1619000 -9109.0512 -9109.0512 -9271.5309 -9271.5309 314.32792 314.32792 96033.707 96033.707 -813.03726 -813.03726 Loop time of 18.9106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.698 | 18.698 | 18.698 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544956 ave 544956 max 544956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544956 Ave neighs/atom = 136.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23501521081, Press = 0.632669494732014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1619000 -9109.0512 -9109.0512 -9271.5309 -9271.5309 314.32792 314.32792 96033.707 96033.707 -813.03726 -813.03726 1620000 -9103.4773 -9103.4773 -9264.9946 -9264.9946 312.46607 312.46607 96113.389 96113.389 1454.7548 1454.7548 Loop time of 19.8654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.647 | 19.647 | 19.647 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044801 | 0.044801 | 0.044801 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.78 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545740 ave 545740 max 545740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545740 Ave neighs/atom = 136.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235294480059, Press = 0.641880752308822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1620000 -9103.4773 -9103.4773 -9264.9946 -9264.9946 312.46607 312.46607 96113.389 96113.389 1454.7548 1454.7548 1621000 -9108.7476 -9108.7476 -9268.6884 -9268.6884 309.41626 309.41626 96039.008 96039.008 5508.1255 5508.1255 Loop time of 18.6721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.627 ns/day, 5.187 hours/ns, 53.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.46 | 18.46 | 18.46 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.81 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545398 ave 545398 max 545398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545398 Ave neighs/atom = 136.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235572355858, Press = 0.627380595891332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1621000 -9108.7476 -9108.7476 -9268.6884 -9268.6884 309.41626 309.41626 96039.008 96039.008 5508.1255 5508.1255 1622000 -9101.5892 -9101.5892 -9265.7373 -9265.7373 317.5556 317.5556 96113.671 96113.671 -445.39224 -445.39224 Loop time of 19.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.389 ns/day, 5.468 hours/ns, 50.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.468 | 19.468 | 19.468 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04435 | 0.04435 | 0.04435 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.78 Other | | 0.01923 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545974 ave 545974 max 545974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545974 Ave neighs/atom = 136.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235750829149, Press = 0.639028683354289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1622000 -9101.5892 -9101.5892 -9265.7373 -9265.7373 317.5556 317.5556 96113.671 96113.671 -445.39224 -445.39224 1623000 -9107.7687 -9107.7687 -9271.05 -9271.05 315.8786 315.8786 96104.665 96104.665 1526.3187 1526.3187 Loop time of 18.0621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04261 | 0.04261 | 0.04261 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545216 ave 545216 max 545216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545216 Ave neighs/atom = 136.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237063234784, Press = 0.636432267052408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1623000 -9107.7687 -9107.7687 -9271.05 -9271.05 315.8786 315.8786 96104.665 96104.665 1526.3187 1526.3187 1624000 -9104.2543 -9104.2543 -9268.1202 -9268.1202 317.00963 317.00963 96080.077 96080.077 3307.131 3307.131 Loop time of 18.8888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.941 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.676 | 18.676 | 18.676 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043378 | 0.043378 | 0.043378 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7064 ave 7064 max 7064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545414 ave 545414 max 545414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545414 Ave neighs/atom = 136.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237092536636, Press = 0.661829130830886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1624000 -9104.2543 -9104.2543 -9268.1202 -9268.1202 317.00963 317.00963 96080.077 96080.077 3307.131 3307.131 1625000 -9107.528 -9107.528 -9269.3752 -9269.3752 313.10439 313.10439 96180.862 96180.862 -340.18603 -340.18603 Loop time of 19.302 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.087 | 19.087 | 19.087 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545726 ave 545726 max 545726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545726 Ave neighs/atom = 136.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237996309649, Press = 0.635802946493544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1625000 -9107.528 -9107.528 -9269.3752 -9269.3752 313.10439 313.10439 96180.862 96180.862 -340.18603 -340.18603 1626000 -9108.7907 -9108.7907 -9268.8625 -9268.8625 309.66976 309.66976 96160.228 96160.228 1889.8788 1889.8788 Loop time of 18.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.124 hours/ns, 54.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 98.76 Neigh | 0.018498 | 0.018498 | 0.018498 | 0.0 | 0.10 Comm | 0.042947 | 0.042947 | 0.042947 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.81 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545266 ave 545266 max 545266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545266 Ave neighs/atom = 136.316 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238374239901, Press = 0.648461260874653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1626000 -9108.7907 -9108.7907 -9268.8625 -9268.8625 309.66976 309.66976 96160.228 96160.228 1889.8788 1889.8788 1627000 -9099.6244 -9099.6244 -9263.2999 -9263.2999 316.64143 316.64143 96138.017 96138.017 -693.46737 -693.46737 Loop time of 18.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042797 | 0.042797 | 0.042797 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.82 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545092 ave 545092 max 545092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545092 Ave neighs/atom = 136.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239002162766, Press = 0.626293846570423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1627000 -9099.6244 -9099.6244 -9263.2999 -9263.2999 316.64143 316.64143 96138.017 96138.017 -693.46737 -693.46737 1628000 -9106.8374 -9106.8374 -9269.1194 -9269.1194 313.94558 313.94558 96215.468 96215.468 -1846.979 -1846.979 Loop time of 18.1133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.208 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.82 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545434 ave 545434 max 545434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545434 Ave neighs/atom = 136.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239556589981, Press = 0.617092312391565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1628000 -9106.8374 -9106.8374 -9269.1194 -9269.1194 313.94558 313.94558 96215.468 96215.468 -1846.979 -1846.979 1629000 -9105.6856 -9105.6856 -9268.6772 -9268.6772 315.3183 315.3183 96120.178 96120.178 -271.01652 -271.01652 Loop time of 18.5037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.293 | 18.293 | 18.293 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 0.23 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7085 ave 7085 max 7085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544708 ave 544708 max 544708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544708 Ave neighs/atom = 136.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240785821143, Press = 0.615923999638439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1629000 -9105.6856 -9105.6856 -9268.6772 -9268.6772 315.3183 315.3183 96120.178 96120.178 -271.01652 -271.01652 1630000 -9103.1356 -9103.1356 -9266.1665 -9266.1665 315.39437 315.39437 96221.906 96221.906 -1913.8812 -1913.8812 Loop time of 18.4887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.277 | 18.277 | 18.277 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043073 | 0.043073 | 0.043073 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545234 ave 545234 max 545234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545234 Ave neighs/atom = 136.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240487949122, Press = 0.631662764942502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1630000 -9103.1356 -9103.1356 -9266.1665 -9266.1665 315.39437 315.39437 96221.906 96221.906 -1913.8812 -1913.8812 1631000 -9107.0997 -9107.0997 -9269.6256 -9269.6256 314.41735 314.41735 96180.337 96180.337 -2368.557 -2368.557 Loop time of 18.027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.793 ns/day, 5.007 hours/ns, 55.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.819 | 17.819 | 17.819 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 0.24 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544838 ave 544838 max 544838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544838 Ave neighs/atom = 136.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240721010014, Press = 0.607382821721307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1631000 -9107.0997 -9107.0997 -9269.6256 -9269.6256 314.41735 314.41735 96180.337 96180.337 -2368.557 -2368.557 1632000 -9109.3109 -9109.3109 -9269.8471 -9269.8471 310.56813 310.56813 96154.285 96154.285 2198.1055 2198.1055 Loop time of 18.4633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.161 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7075 ave 7075 max 7075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544920 ave 544920 max 544920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544920 Ave neighs/atom = 136.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240715745239, Press = 0.639057207874645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1632000 -9109.3109 -9109.3109 -9269.8471 -9269.8471 310.56813 310.56813 96154.285 96154.285 2198.1055 2198.1055 1633000 -9109.8912 -9109.8912 -9269.4081 -9269.4081 308.59613 308.59613 96157.379 96157.379 -223.67838 -223.67838 Loop time of 19.0991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.358 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043639 | 0.043639 | 0.043639 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544994 ave 544994 max 544994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544994 Ave neighs/atom = 136.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240790248944, Press = 0.630225854054903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1633000 -9109.8912 -9109.8912 -9269.4081 -9269.4081 308.59613 308.59613 96157.379 96157.379 -223.67838 -223.67838 1634000 -9103.0706 -9103.0706 -9266.412 -9266.412 315.99513 315.99513 96134.649 96134.649 -1767.0299 -1767.0299 Loop time of 18.4646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.129 hours/ns, 54.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14923 | 0.14923 | 0.14923 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544954 ave 544954 max 544954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544954 Ave neighs/atom = 136.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241049790188, Press = 0.637399169846647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1634000 -9103.0706 -9103.0706 -9266.412 -9266.412 315.99513 315.99513 96134.649 96134.649 -1767.0299 -1767.0299 1635000 -9108.1794 -9108.1794 -9267.6279 -9267.6279 308.46387 308.46387 96132.912 96132.912 2413.4352 2413.4352 Loop time of 18.6803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.45 | 18.45 | 18.45 | 0.0 | 98.77 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 0.10 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.80 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545660 ave 545660 max 545660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545660 Ave neighs/atom = 136.415 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241185344344, Press = 0.639353852327741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1635000 -9108.1794 -9108.1794 -9267.6279 -9267.6279 308.46387 308.46387 96132.912 96132.912 2413.4352 2413.4352 1636000 -9108.936 -9108.936 -9267.5565 -9267.5565 306.86205 306.86205 96149.576 96149.576 989.12035 989.12035 Loop time of 19.4572 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04416 | 0.04416 | 0.04416 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.79 Other | | 0.01928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545264 ave 545264 max 545264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545264 Ave neighs/atom = 136.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241460883343, Press = 0.651797393110726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1636000 -9108.936 -9108.936 -9267.5565 -9267.5565 306.86205 306.86205 96149.576 96149.576 989.12035 989.12035 1637000 -9102.8416 -9102.8416 -9266.0513 -9266.0513 315.74034 315.74034 96163.002 96163.002 -1060.5316 -1060.5316 Loop time of 18.418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.78 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 0.07 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544732 ave 544732 max 544732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544732 Ave neighs/atom = 136.183 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241707244651, Press = 0.636570763255305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1637000 -9102.8416 -9102.8416 -9266.0513 -9266.0513 315.74034 315.74034 96163.002 96163.002 -1060.5316 -1060.5316 1638000 -9107.8567 -9107.8567 -9270.0636 -9270.0636 313.80027 313.80027 96244.143 96244.143 1105.9961 1105.9961 Loop time of 18.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043323 | 0.043323 | 0.043323 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.80 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545186 ave 545186 max 545186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545186 Ave neighs/atom = 136.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242216971665, Press = 0.639249711865367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1638000 -9107.8567 -9107.8567 -9270.0636 -9270.0636 313.80027 313.80027 96244.143 96244.143 1105.9961 1105.9961 1639000 -9109.3582 -9109.3582 -9270.5042 -9270.5042 311.74798 311.74798 96201.223 96201.223 97.212286 97.212286 Loop time of 18.3822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.400 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042748 | 0.042748 | 0.042748 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544504 ave 544504 max 544504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544504 Ave neighs/atom = 136.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242794981497, Press = 0.631187087307825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1639000 -9109.3582 -9109.3582 -9270.5042 -9270.5042 311.74798 311.74798 96201.223 96201.223 97.212286 97.212286 1640000 -9103.3512 -9103.3512 -9269.943 -9269.943 322.28325 322.28325 96180.996 96180.996 832.48938 832.48938 Loop time of 18.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.258 hours/ns, 52.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.714 | 18.714 | 18.714 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043403 | 0.043403 | 0.043403 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544778 ave 544778 max 544778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544778 Ave neighs/atom = 136.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.243052305129, Press = 0.62357426975007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1640000 -9103.3512 -9103.3512 -9269.943 -9269.943 322.28325 322.28325 96180.996 96180.996 832.48938 832.48938 1641000 -9113.1512 -9113.1512 -9270.1668 -9270.1668 303.75729 303.75729 96175.96 96175.96 1059.1294 1059.1294 Loop time of 18.2337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042703 | 0.042703 | 0.042703 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.83 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544990 ave 544990 max 544990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544990 Ave neighs/atom = 136.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.242240585301, Press = 0.631171581045883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1641000 -9113.1512 -9113.1512 -9270.1668 -9270.1668 303.75729 303.75729 96175.96 96175.96 1059.1294 1059.1294 1642000 -9105.1927 -9105.1927 -9269.2959 -9269.2959 317.46878 317.46878 96172.824 96172.824 -1590.8137 -1590.8137 Loop time of 18.4684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.130 hours/ns, 54.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.81 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7074 ave 7074 max 7074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544650 ave 544650 max 544650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544650 Ave neighs/atom = 136.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241921200219, Press = 0.622947920315452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1642000 -9105.1927 -9105.1927 -9269.2959 -9269.2959 317.46878 317.46878 96172.824 96172.824 -1590.8137 -1590.8137 1643000 -9106.5076 -9106.5076 -9266.7766 -9266.7766 310.05134 310.05134 96151.937 96151.937 515.30608 515.30608 Loop time of 18.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.051 hours/ns, 54.994 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042621 | 0.042621 | 0.042621 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.82 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544966 ave 544966 max 544966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544966 Ave neighs/atom = 136.242 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241990500654, Press = 0.606447365262075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1643000 -9106.5076 -9106.5076 -9266.7766 -9266.7766 310.05134 310.05134 96151.937 96151.937 515.30608 515.30608 1644000 -9113.1382 -9113.1382 -9273.5172 -9273.5172 310.26405 310.26405 96146.891 96146.891 228.81033 228.81033 Loop time of 18.788 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.219 hours/ns, 53.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.575 | 18.575 | 18.575 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545008 ave 545008 max 545008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545008 Ave neighs/atom = 136.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241648447825, Press = 0.639541300907178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1644000 -9113.1382 -9113.1382 -9273.5172 -9273.5172 310.26405 310.26405 96146.891 96146.891 228.81033 228.81033 1645000 -9105.0512 -9105.0512 -9267.4794 -9267.4794 314.22841 314.22841 96165.054 96165.054 -2239.7862 -2239.7862 Loop time of 18.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.239 | 18.239 | 18.239 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042971 | 0.042971 | 0.042971 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545364 ave 545364 max 545364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545364 Ave neighs/atom = 136.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241006337401, Press = 0.607386219317592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1645000 -9105.0512 -9105.0512 -9267.4794 -9267.4794 314.22841 314.22841 96165.054 96165.054 -2239.7862 -2239.7862 1646000 -9111.4296 -9111.4296 -9270.0285 -9270.0285 306.82016 306.82016 96169.349 96169.349 -2446.3022 -2446.3022 Loop time of 18.7649 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.212 hours/ns, 53.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.80 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545070 ave 545070 max 545070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545070 Ave neighs/atom = 136.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239786285415, Press = 0.61605631008478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1646000 -9111.4296 -9111.4296 -9270.0285 -9270.0285 306.82016 306.82016 96169.349 96169.349 -2446.3022 -2446.3022 1647000 -9108.3984 -9108.3984 -9270.4519 -9270.4519 313.50341 313.50341 96176.543 96176.543 -494.75616 -494.75616 Loop time of 18.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.706 | 18.706 | 18.706 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1513 | 0.1513 | 0.1513 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545138 ave 545138 max 545138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545138 Ave neighs/atom = 136.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239986435309, Press = 0.630273661503304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1647000 -9108.3984 -9108.3984 -9270.4519 -9270.4519 313.50341 313.50341 96176.543 96176.543 -494.75616 -494.75616 1648000 -9108.0625 -9108.0625 -9269.8501 -9269.8501 312.98905 312.98905 96205.503 96205.503 739.16052 739.16052 Loop time of 18.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 98.78 Neigh | 0.013095 | 0.013095 | 0.013095 | 0.0 | 0.07 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544766 ave 544766 max 544766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544766 Ave neighs/atom = 136.191 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240758885304, Press = 0.630890715770088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1648000 -9108.0625 -9108.0625 -9269.8501 -9269.8501 312.98905 312.98905 96205.503 96205.503 739.16052 739.16052 1649000 -9100.7247 -9100.7247 -9265.7265 -9265.7265 319.20704 319.20704 96162.68 96162.68 2566.5538 2566.5538 Loop time of 18.8112 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.225 hours/ns, 53.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043319 | 0.043319 | 0.043319 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544954 ave 544954 max 544954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544954 Ave neighs/atom = 136.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241845000299, Press = 0.625131284933918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1649000 -9100.7247 -9100.7247 -9265.7265 -9265.7265 319.20704 319.20704 96162.68 96162.68 2566.5538 2566.5538 1650000 -9107.1268 -9107.1268 -9269.036 -9269.036 313.22427 313.22427 96231.687 96231.687 1422.6909 1422.6909 Loop time of 18.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.043 | 18.043 | 18.043 | 0.0 | 98.78 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.07 Comm | 0.042455 | 0.042455 | 0.042455 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544598 ave 544598 max 544598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544598 Ave neighs/atom = 136.149 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.242106143985, Press = 0.630540420843335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1650000 -9107.1268 -9107.1268 -9269.036 -9269.036 313.22427 313.22427 96231.687 96231.687 1422.6909 1422.6909 1651000 -9109.5891 -9109.5891 -9271.0521 -9271.0521 312.36111 312.36111 96178.893 96178.893 574.37261 574.37261 Loop time of 18.5373 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.149 hours/ns, 53.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.326 | 18.326 | 18.326 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042973 | 0.042973 | 0.042973 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.81 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544480 ave 544480 max 544480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544480 Ave neighs/atom = 136.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241133020877, Press = 0.626728019666978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1651000 -9109.5891 -9109.5891 -9271.0521 -9271.0521 312.36111 312.36111 96178.893 96178.893 574.37261 574.37261 1652000 -9103.5377 -9103.5377 -9265.1924 -9265.1924 312.73185 312.73185 96207.719 96207.719 229.68529 229.68529 Loop time of 17.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.749 | 17.749 | 17.749 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042119 | 0.042119 | 0.042119 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545034 ave 545034 max 545034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545034 Ave neighs/atom = 136.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240711079219, Press = 0.621743307257306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1652000 -9103.5377 -9103.5377 -9265.1924 -9265.1924 312.73185 312.73185 96207.719 96207.719 229.68529 229.68529 1653000 -9107.1983 -9107.1983 -9271.5116 -9271.5116 317.8751 317.8751 96241.767 96241.767 -950.23662 -950.23662 Loop time of 18.0544 on 1 procs for 1000 steps with 4000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.388 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 17.846 | 17.846 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04236 | 0.04236 | 0.04236 | 0.0 | 0.23 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7070 ave 7070 max 7070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544602 ave 544602 max 544602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544602 Ave neighs/atom = 136.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240621340117, Press = 0.614223892148689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1653000 -9107.1983 -9107.1983 -9271.5116 -9271.5116 317.8751 317.8751 96241.767 96241.767 -950.23662 -950.23662 1654000 -9106.8904 -9106.8904 -9264.5065 -9264.5065 304.91916 304.91916 96195.525 96195.525 -1244.2059 -1244.2059 Loop time of 18.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.019 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.966 | 17.966 | 17.966 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042729 | 0.042729 | 0.042729 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544502 ave 544502 max 544502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544502 Ave neighs/atom = 136.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240861090047, Press = 0.640240536301542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1654000 -9106.8904 -9106.8904 -9264.5065 -9264.5065 304.91916 304.91916 96195.525 96195.525 -1244.2059 -1244.2059 1655000 -9108.6968 -9108.6968 -9268.2101 -9268.2101 308.58933 308.58933 96187.411 96187.411 1547.3592 1547.3592 Loop time of 18.596 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.166 hours/ns, 53.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.366 | 18.366 | 18.366 | 0.0 | 98.76 Neigh | 0.018503 | 0.018503 | 0.018503 | 0.0 | 0.10 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544392 ave 544392 max 544392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544392 Ave neighs/atom = 136.098 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24102206226, Press = 0.630984452546161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1655000 -9108.6968 -9108.6968 -9268.2101 -9268.2101 308.58933 308.58933 96187.411 96187.411 1547.3592 1547.3592 1656000 -9105.2717 -9105.2717 -9266.933 -9266.933 312.74466 312.74466 96289.552 96289.552 -1746.0693 -1746.0693 Loop time of 18.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.003 | 18.003 | 18.003 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14802 | 0.14802 | 0.14802 | 0.0 | 0.81 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544942 ave 544942 max 544942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544942 Ave neighs/atom = 136.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240045698147, Press = 0.618074909468689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1656000 -9105.2717 -9105.2717 -9266.933 -9266.933 312.74466 312.74466 96289.552 96289.552 -1746.0693 -1746.0693 1657000 -9111.3095 -9111.3095 -9273.5831 -9273.5831 313.9294 313.9294 96282.785 96282.785 -544.42561 -544.42561 Loop time of 19.1319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043873 | 0.043873 | 0.043873 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.79 Other | | 0.01907 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543928 ave 543928 max 543928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543928 Ave neighs/atom = 135.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239251858344, Press = 0.6455213430055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1657000 -9111.3095 -9111.3095 -9273.5831 -9273.5831 313.9294 313.9294 96282.785 96282.785 -544.42561 -544.42561 1658000 -9103.8404 -9103.8404 -9270.4827 -9270.4827 322.38072 322.38072 96211.804 96211.804 -814.69449 -814.69449 Loop time of 18.9888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.79 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544562 ave 544562 max 544562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544562 Ave neighs/atom = 136.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238908172516, Press = 0.608587340697945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1658000 -9103.8404 -9103.8404 -9270.4827 -9270.4827 322.38072 322.38072 96211.804 96211.804 -814.69449 -814.69449 1659000 -9108.6599 -9108.6599 -9269.8778 -9269.8778 311.887 311.887 96189.416 96189.416 494.49721 494.49721 Loop time of 18.6392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.650 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.80 Other | | 0.01878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544772 ave 544772 max 544772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544772 Ave neighs/atom = 136.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239262964172, Press = 0.624541478400407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1659000 -9108.6599 -9108.6599 -9269.8778 -9269.8778 311.887 311.887 96189.416 96189.416 494.49721 494.49721 1660000 -9109.3849 -9109.3849 -9270.7579 -9270.7579 312.18708 312.18708 96197.557 96197.557 520.53665 520.53665 Loop time of 18.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.780 ns/day, 5.021 hours/ns, 55.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042527 | 0.042527 | 0.042527 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544950 ave 544950 max 544950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544950 Ave neighs/atom = 136.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23949347116, Press = 0.609110998138916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1660000 -9109.3849 -9109.3849 -9270.7579 -9270.7579 312.18708 312.18708 96197.557 96197.557 520.53665 520.53665 1661000 -9113.4912 -9113.4912 -9271.1098 -9271.1098 304.92379 304.92379 96256.73 96256.73 -2097.5114 -2097.5114 Loop time of 18.8568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.644 | 18.644 | 18.644 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043179 | 0.043179 | 0.043179 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544962 ave 544962 max 544962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544962 Ave neighs/atom = 136.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.239573709293, Press = 0.621222617164476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1661000 -9113.4912 -9113.4912 -9271.1098 -9271.1098 304.92379 304.92379 96256.73 96256.73 -2097.5114 -2097.5114 1662000 -9106.3414 -9106.3414 -9267.9958 -9267.9958 312.73131 312.73131 96191.318 96191.318 1637.9786 1637.9786 Loop time of 18.5474 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.336 | 18.336 | 18.336 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043058 | 0.043058 | 0.043058 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544568 ave 544568 max 544568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544568 Ave neighs/atom = 136.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238320422765, Press = 0.628727103265506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1662000 -9106.3414 -9106.3414 -9267.9958 -9267.9958 312.73131 312.73131 96191.318 96191.318 1637.9786 1637.9786 1663000 -9114.449 -9114.449 -9274.1744 -9274.1744 308.99969 308.99969 96137.579 96137.579 3102.2403 3102.2403 Loop time of 19.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.877 | 18.877 | 18.877 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043721 | 0.043721 | 0.043721 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544780 ave 544780 max 544780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544780 Ave neighs/atom = 136.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237563556867, Press = 0.617658757988472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1663000 -9114.449 -9114.449 -9274.1744 -9274.1744 308.99969 308.99969 96137.579 96137.579 3102.2403 3102.2403 1664000 -9105.7033 -9105.7033 -9267.0841 -9267.0841 312.20203 312.20203 96217.47 96217.47 1432.6942 1432.6942 Loop time of 19.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.372 hours/ns, 51.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.124 | 19.124 | 19.124 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.79 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545316 ave 545316 max 545316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545316 Ave neighs/atom = 136.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.2366404844, Press = 0.631852435744424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1664000 -9105.7033 -9105.7033 -9267.0841 -9267.0841 312.20203 312.20203 96217.47 96217.47 1432.6942 1432.6942 1665000 -9106.9997 -9106.9997 -9269.7904 -9269.7904 314.9295 314.9295 96126.832 96126.832 1251.4108 1251.4108 Loop time of 18.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.156 | 18.156 | 18.156 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042762 | 0.042762 | 0.042762 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544546 ave 544546 max 544546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544546 Ave neighs/atom = 136.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23693182241, Press = 0.626956209729122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1665000 -9106.9997 -9106.9997 -9269.7904 -9269.7904 314.9295 314.9295 96126.832 96126.832 1251.4108 1251.4108 1666000 -9103.279 -9103.279 -9266.2733 -9266.2733 315.32368 315.32368 96213.605 96213.605 599.74465 599.74465 Loop time of 18.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.077 hours/ns, 54.718 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545488 ave 545488 max 545488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545488 Ave neighs/atom = 136.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236207951945, Press = 0.630798824016973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1666000 -9103.279 -9103.279 -9266.2733 -9266.2733 315.32368 315.32368 96213.605 96213.605 599.74465 599.74465 1667000 -9110.0255 -9110.0255 -9269.3154 -9269.3154 308.15705 308.15705 96228.493 96228.493 -1566.8211 -1566.8211 Loop time of 18.382 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.17 | 18.17 | 18.17 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042959 | 0.042959 | 0.042959 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.82 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544916 ave 544916 max 544916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544916 Ave neighs/atom = 136.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236664105193, Press = 0.623077366852685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1667000 -9110.0255 -9110.0255 -9269.3154 -9269.3154 308.15705 308.15705 96228.493 96228.493 -1566.8211 -1566.8211 1668000 -9101.3532 -9101.3532 -9268.6653 -9268.6653 323.6765 323.6765 96281.604 96281.604 -186.98143 -186.98143 Loop time of 19.0065 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.280 hours/ns, 52.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.79 Neigh | 0.01546 | 0.01546 | 0.01546 | 0.0 | 0.08 Comm | 0.043773 | 0.043773 | 0.043773 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545116 ave 545116 max 545116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545116 Ave neighs/atom = 136.279 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237526295716, Press = 0.635451545355086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1668000 -9101.3532 -9101.3532 -9268.6653 -9268.6653 323.6765 323.6765 96281.604 96281.604 -186.98143 -186.98143 1669000 -9107.3773 -9107.3773 -9267.0193 -9267.0193 308.83832 308.83832 96287.166 96287.166 -2590.4594 -2590.4594 Loop time of 19.348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.118 | 19.118 | 19.118 | 0.0 | 98.81 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.07 Comm | 0.044061 | 0.044061 | 0.044061 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545202 ave 545202 max 545202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545202 Ave neighs/atom = 136.3 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.237759709234, Press = 0.605321237839235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1669000 -9107.3773 -9107.3773 -9267.0193 -9267.0193 308.83832 308.83832 96287.166 96287.166 -2590.4594 -2590.4594 1670000 -9104.1708 -9104.1708 -9265.9096 -9265.9096 312.89468 312.89468 96237.729 96237.729 -129.13389 -129.13389 Loop time of 19.0483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.834 | 18.834 | 18.834 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043968 | 0.043968 | 0.043968 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7080 ave 7080 max 7080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544238 ave 544238 max 544238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544238 Ave neighs/atom = 136.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.237340057131, Press = 0.625643536406023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1670000 -9104.1708 -9104.1708 -9265.9096 -9265.9096 312.89468 312.89468 96237.729 96237.729 -129.13389 -129.13389 1671000 -9111.8167 -9111.8167 -9271.8444 -9271.8444 309.58444 309.58444 96137.273 96137.273 257.50422 257.50422 Loop time of 18.7365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.611 ns/day, 5.205 hours/ns, 53.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043558 | 0.043558 | 0.043558 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544682 ave 544682 max 544682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544682 Ave neighs/atom = 136.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.236485975008, Press = 0.638885704193962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1671000 -9111.8167 -9111.8167 -9271.8444 -9271.8444 309.58444 309.58444 96137.273 96137.273 257.50422 257.50422 1672000 -9104.4707 -9104.4707 -9268.1954 -9268.1954 316.73651 316.73651 96297.286 96297.286 -1024.1029 -1024.1029 Loop time of 19.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.333 hours/ns, 52.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.983 | 18.983 | 18.983 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.79 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545258 ave 545258 max 545258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545258 Ave neighs/atom = 136.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235351317444, Press = 0.628211820424831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1672000 -9104.4707 -9104.4707 -9268.1954 -9268.1954 316.73651 316.73651 96297.286 96297.286 -1024.1029 -1024.1029 1673000 -9115.5318 -9115.5318 -9272.8002 -9272.8002 304.24635 304.24635 96239.089 96239.089 890.5526 890.5526 Loop time of 18.0561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.847 | 17.847 | 17.847 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04253 | 0.04253 | 0.04253 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.82 Other | | 0.01839 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544174 ave 544174 max 544174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544174 Ave neighs/atom = 136.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234796285773, Press = 0.626655096485264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1673000 -9115.5318 -9115.5318 -9272.8002 -9272.8002 304.24635 304.24635 96239.089 96239.089 890.5526 890.5526 1674000 -9106.643 -9106.643 -9269.2107 -9269.2107 314.49816 314.49816 96216.397 96216.397 2356.2149 2356.2149 Loop time of 19.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043824 | 0.043824 | 0.043824 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.80 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544956 ave 544956 max 544956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544956 Ave neighs/atom = 136.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233726863551, Press = 0.646003737607966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1674000 -9106.643 -9106.643 -9269.2107 -9269.2107 314.49816 314.49816 96216.397 96216.397 2356.2149 2356.2149 1675000 -9111.287 -9111.287 -9271.7241 -9271.7241 310.37653 310.37653 96185.151 96185.151 3262.0236 3262.0236 Loop time of 18.1833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.752 ns/day, 5.051 hours/ns, 54.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042894 | 0.042894 | 0.042894 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544328 ave 544328 max 544328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544328 Ave neighs/atom = 136.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232779866257, Press = 0.638930635862491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1675000 -9111.287 -9111.287 -9271.7241 -9271.7241 310.37653 310.37653 96185.151 96185.151 3262.0236 3262.0236 1676000 -9102.5324 -9102.5324 -9266.0666 -9266.0666 316.36799 316.36799 96210.144 96210.144 -987.64806 -987.64806 Loop time of 18.6036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043075 | 0.043075 | 0.043075 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544804 ave 544804 max 544804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544804 Ave neighs/atom = 136.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233340841792, Press = 0.619419422247136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1676000 -9102.5324 -9102.5324 -9266.0666 -9266.0666 316.36799 316.36799 96210.144 96210.144 -987.64806 -987.64806 1677000 -9110.3343 -9110.3343 -9268.3767 -9268.3767 305.74379 305.74379 96197.08 96197.08 1236.384 1236.384 Loop time of 19.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.977 | 18.977 | 18.977 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043893 | 0.043893 | 0.043893 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544762 ave 544762 max 544762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544762 Ave neighs/atom = 136.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232416541085, Press = 0.623186887321214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1677000 -9110.3343 -9110.3343 -9268.3767 -9268.3767 305.74379 305.74379 96197.08 96197.08 1236.384 1236.384 1678000 -9110.453 -9110.453 -9268.56 -9268.56 305.86859 305.86859 96210.061 96210.061 -639.6785 -639.6785 Loop time of 18.6195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544914 ave 544914 max 544914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544914 Ave neighs/atom = 136.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23240882874, Press = 0.619661990118924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1678000 -9110.453 -9110.453 -9268.56 -9268.56 305.86859 305.86859 96210.061 96210.061 -639.6785 -639.6785 1679000 -9106.5925 -9106.5925 -9268.2453 -9268.2453 312.72835 312.72835 96212.365 96212.365 -2396.616 -2396.616 Loop time of 18.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 4.740 ns/day, 5.064 hours/ns, 54.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.02 | 18.02 | 18.02 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042732 | 0.042732 | 0.042732 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 0.82 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544810 ave 544810 max 544810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544810 Ave neighs/atom = 136.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232474262988, Press = 0.626306259424655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1679000 -9106.5925 -9106.5925 -9268.2453 -9268.2453 312.72835 312.72835 96212.365 96212.365 -2396.616 -2396.616 1680000 -9102.1734 -9102.1734 -9263.9204 -9263.9204 312.91049 312.91049 96287.692 96287.692 -2187.7931 -2187.7931 Loop time of 18.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04323 | 0.04323 | 0.04323 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544542 ave 544542 max 544542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544542 Ave neighs/atom = 136.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231662708347, Press = 0.620016666149566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1680000 -9102.1734 -9102.1734 -9263.9204 -9263.9204 312.91049 312.91049 96287.692 96287.692 -2187.7931 -2187.7931 1681000 -9106.6553 -9106.6553 -9267.3928 -9267.3928 310.9577 310.9577 96249.437 96249.437 -498.83445 -498.83445 Loop time of 18.0682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.858 | 17.858 | 17.858 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042883 | 0.042883 | 0.042883 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7066 ave 7066 max 7066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543920 ave 543920 max 543920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543920 Ave neighs/atom = 135.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231971733641, Press = 0.619334256252776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1681000 -9106.6553 -9106.6553 -9267.3928 -9267.3928 310.9577 310.9577 96249.437 96249.437 -498.83445 -498.83445 1682000 -9112.3859 -9112.3859 -9273.489 -9273.489 311.6649 311.6649 96323.501 96323.501 228.32867 228.32867 Loop time of 18.4632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544714 ave 544714 max 544714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544714 Ave neighs/atom = 136.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231444598619, Press = 0.597724563352201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1682000 -9112.3859 -9112.3859 -9273.489 -9273.489 311.6649 311.6649 96323.501 96323.501 228.32867 228.32867 1683000 -9103.9929 -9103.9929 -9267.402 -9267.402 316.12592 316.12592 96221.305 96221.305 1563.3847 1563.3847 Loop time of 18.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.955 | 17.955 | 17.955 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042531 | 0.042531 | 0.042531 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543998 ave 543998 max 543998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543998 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230918506179, Press = 0.622256484342704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1683000 -9103.9929 -9103.9929 -9267.402 -9267.402 316.12592 316.12592 96221.305 96221.305 1563.3847 1563.3847 1684000 -9111.5976 -9111.5976 -9271.3769 -9271.3769 309.10398 309.10398 96240.961 96240.961 -208.14199 -208.14199 Loop time of 18.5297 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.318 | 18.318 | 18.318 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042948 | 0.042948 | 0.042948 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544726 ave 544726 max 544726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544726 Ave neighs/atom = 136.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230607915064, Press = 0.603186013317232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1684000 -9111.5976 -9111.5976 -9271.3769 -9271.3769 309.10398 309.10398 96240.961 96240.961 -208.14199 -208.14199 1685000 -9108.4609 -9108.4609 -9273.5323 -9273.5323 319.34189 319.34189 96223.803 96223.803 600.97039 600.97039 Loop time of 18.0655 on 1 procs for 1000 steps with 4000 atoms Performance: 4.783 ns/day, 5.018 hours/ns, 55.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.856 | 17.856 | 17.856 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042571 | 0.042571 | 0.042571 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.82 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544580 ave 544580 max 544580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544580 Ave neighs/atom = 136.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229627320251, Press = 0.632016409397276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1685000 -9108.4609 -9108.4609 -9273.5323 -9273.5323 319.34189 319.34189 96223.803 96223.803 600.97039 600.97039 1686000 -9108.0486 -9108.0486 -9269.745 -9269.745 312.81276 312.81276 96176.1 96176.1 -853.37834 -853.37834 Loop time of 18.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.094 hours/ns, 54.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.127 | 18.127 | 18.127 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544706 ave 544706 max 544706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544706 Ave neighs/atom = 136.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229096268395, Press = 0.61867558311371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1686000 -9108.0486 -9108.0486 -9269.745 -9269.745 312.81276 312.81276 96176.1 96176.1 -853.37834 -853.37834 1687000 -9105.1411 -9105.1411 -9268.2781 -9268.2781 315.59957 315.59957 96204.05 96204.05 -2027.9986 -2027.9986 Loop time of 17.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.739 | 17.739 | 17.739 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042302 | 0.042302 | 0.042302 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545158 ave 545158 max 545158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545158 Ave neighs/atom = 136.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228932539753, Press = 0.611115013197521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1687000 -9105.1411 -9105.1411 -9268.2781 -9268.2781 315.59957 315.59957 96204.05 96204.05 -2027.9986 -2027.9986 1688000 -9112.3598 -9112.3598 -9271.18 -9271.18 307.24839 307.24839 96300.309 96300.309 -1978.4975 -1978.4975 Loop time of 18.3569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.707 ns/day, 5.099 hours/ns, 54.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.146 | 18.146 | 18.146 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042841 | 0.042841 | 0.042841 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544712 ave 544712 max 544712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544712 Ave neighs/atom = 136.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228975955749, Press = 0.632290764267537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1688000 -9112.3598 -9112.3598 -9271.18 -9271.18 307.24839 307.24839 96300.309 96300.309 -1978.4975 -1978.4975 1689000 -9104.4925 -9104.4925 -9269.0402 -9269.0402 318.3288 318.3288 96275.216 96275.216 1996.7452 1996.7452 Loop time of 19.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.871 | 18.871 | 18.871 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04357 | 0.04357 | 0.04357 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544168 ave 544168 max 544168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544168 Ave neighs/atom = 136.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227808400485, Press = 0.628203324056301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1689000 -9104.4925 -9104.4925 -9269.0402 -9269.0402 318.3288 318.3288 96275.216 96275.216 1996.7452 1996.7452 1690000 -9110.9785 -9110.9785 -9268.9702 -9268.9702 305.64553 305.64553 96231.523 96231.523 270.57472 270.57472 Loop time of 18.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.569 ns/day, 5.253 hours/ns, 52.877 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043328 | 0.043328 | 0.043328 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544360 ave 544360 max 544360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544360 Ave neighs/atom = 136.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227921524134, Press = 0.625116510432198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1690000 -9110.9785 -9110.9785 -9268.9702 -9268.9702 305.64553 305.64553 96231.523 96231.523 270.57472 270.57472 1691000 -9105.7609 -9105.7609 -9268.7923 -9268.7923 315.39526 315.39526 96194.951 96194.951 3188.0659 3188.0659 Loop time of 17.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.658 | 17.658 | 17.658 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042625 | 0.042625 | 0.042625 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7067 ave 7067 max 7067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544488 ave 544488 max 544488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544488 Ave neighs/atom = 136.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226882979953, Press = 0.623077989768293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1691000 -9105.7609 -9105.7609 -9268.7923 -9268.7923 315.39526 315.39526 96194.951 96194.951 3188.0659 3188.0659 1692000 -9100.6857 -9100.6857 -9266.6208 -9266.6208 321.01272 321.01272 96317.976 96317.976 -3952.1023 -3952.1023 Loop time of 18.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.265 hours/ns, 52.760 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.74 | 18.74 | 18.74 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544702 ave 544702 max 544702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544702 Ave neighs/atom = 136.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22688847152, Press = 0.603844037101092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1692000 -9100.6857 -9100.6857 -9266.6208 -9266.6208 321.01272 321.01272 96317.976 96317.976 -3952.1023 -3952.1023 1693000 -9110.0473 -9110.0473 -9269.9855 -9269.9855 309.41115 309.41115 96269.372 96269.372 -644.49623 -644.49623 Loop time of 19.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.365 hours/ns, 51.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544026 ave 544026 max 544026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544026 Ave neighs/atom = 136.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227453101925, Press = 0.608727561345786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1693000 -9110.0473 -9110.0473 -9269.9855 -9269.9855 309.41115 309.41115 96269.372 96269.372 -644.49623 -644.49623 1694000 -9106.6928 -9106.6928 -9269.922 -9269.922 315.77789 315.77789 96302.852 96302.852 -1686.3679 -1686.3679 Loop time of 17.7856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.858 ns/day, 4.940 hours/ns, 56.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042201 | 0.042201 | 0.042201 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.83 Other | | 0.01824 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544408 ave 544408 max 544408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544408 Ave neighs/atom = 136.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227040056929, Press = 0.611801154020489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1694000 -9106.6928 -9106.6928 -9269.922 -9269.922 315.77789 315.77789 96302.852 96302.852 -1686.3679 -1686.3679 1695000 -9113.8671 -9113.8671 -9272.3657 -9272.3657 306.62622 306.62622 96254.366 96254.366 -1187.3682 -1187.3682 Loop time of 18.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.632 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.433 | 18.433 | 18.433 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544374 ave 544374 max 544374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544374 Ave neighs/atom = 136.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226512540021, Press = 0.627870594167698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1695000 -9113.8671 -9113.8671 -9272.3657 -9272.3657 306.62622 306.62622 96254.366 96254.366 -1187.3682 -1187.3682 1696000 -9107.6323 -9107.6323 -9267.7937 -9267.7937 309.84295 309.84295 96246.417 96246.417 3076.0676 3076.0676 Loop time of 18.2891 on 1 procs for 1000 steps with 4000 atoms Performance: 4.724 ns/day, 5.080 hours/ns, 54.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042977 | 0.042977 | 0.042977 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544566 ave 544566 max 544566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544566 Ave neighs/atom = 136.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225899462672, Press = 0.617081350606388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1696000 -9107.6323 -9107.6323 -9267.7937 -9267.7937 309.84295 309.84295 96246.417 96246.417 3076.0676 3076.0676 1697000 -9105.7722 -9105.7722 -9269.619 -9269.619 316.97277 316.97277 96240.143 96240.143 -1192.0796 -1192.0796 Loop time of 18.8949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.249 hours/ns, 52.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.681 | 18.681 | 18.681 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043326 | 0.043326 | 0.043326 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544548 ave 544548 max 544548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544548 Ave neighs/atom = 136.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225126965842, Press = 0.606572789630014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1697000 -9105.7722 -9105.7722 -9269.619 -9269.619 316.97277 316.97277 96240.143 96240.143 -1192.0796 -1192.0796 1698000 -9108.3658 -9108.3658 -9270.1883 -9270.1883 313.05667 313.05667 96221.35 96221.35 416.20148 416.20148 Loop time of 18.2918 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1494 | 0.1494 | 0.1494 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544298 ave 544298 max 544298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544298 Ave neighs/atom = 136.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225677362835, Press = 0.626098750625412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1698000 -9108.3658 -9108.3658 -9270.1883 -9270.1883 313.05667 313.05667 96221.35 96221.35 416.20148 416.20148 1699000 -9108.5786 -9108.5786 -9269.2529 -9269.2529 310.83521 310.83521 96225.35 96225.35 3133.6435 3133.6435 Loop time of 18.7135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.617 ns/day, 5.198 hours/ns, 53.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043212 | 0.043212 | 0.043212 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.80 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7063 ave 7063 max 7063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544782 ave 544782 max 544782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544782 Ave neighs/atom = 136.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224682475386, Press = 0.622262161067503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1699000 -9108.5786 -9108.5786 -9269.2529 -9269.2529 310.83521 310.83521 96225.35 96225.35 3133.6435 3133.6435 1700000 -9107.1332 -9107.1332 -9272.3619 -9272.3619 319.64601 319.64601 96366.402 96366.402 -1761.7173 -1761.7173 Loop time of 19.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.859 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044011 | 0.044011 | 0.044011 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.80 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544484 ave 544484 max 544484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544484 Ave neighs/atom = 136.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223916791259, Press = 0.620024416940931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1700000 -9107.1332 -9107.1332 -9272.3619 -9272.3619 319.64601 319.64601 96366.402 96366.402 -1761.7173 -1761.7173 1701000 -9108.1802 -9108.1802 -9268.2513 -9268.2513 309.66825 309.66825 96312.831 96312.831 -1761.9263 -1761.9263 Loop time of 19.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.531 ns/day, 5.296 hours/ns, 52.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.852 | 18.852 | 18.852 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043837 | 0.043837 | 0.043837 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543780 ave 543780 max 543780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543780 Ave neighs/atom = 135.945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223541564234, Press = 0.631973293222189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1701000 -9108.1802 -9108.1802 -9268.2513 -9268.2513 309.66825 309.66825 96312.831 96312.831 -1761.9263 -1761.9263 1702000 -9109.6189 -9109.6189 -9271.781 -9271.781 313.71369 313.71369 96216.148 96216.148 -1969.5278 -1969.5278 Loop time of 18.8786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.970 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.652 | 18.652 | 18.652 | 0.0 | 98.80 Neigh | 0.013151 | 0.013151 | 0.013151 | 0.0 | 0.07 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544486 ave 544486 max 544486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544486 Ave neighs/atom = 136.121 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224169698605, Press = 0.605442532141015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1702000 -9109.6189 -9109.6189 -9271.781 -9271.781 313.71369 313.71369 96216.148 96216.148 -1969.5278 -1969.5278 1703000 -9107.2595 -9107.2595 -9268.02 -9268.02 311.00213 311.00213 96167.662 96167.662 3394.6739 3394.6739 Loop time of 18.5822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.815 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043218 | 0.043218 | 0.043218 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.81 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544998 ave 544998 max 544998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544998 Ave neighs/atom = 136.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224673345387, Press = 0.627457922234268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1703000 -9107.2595 -9107.2595 -9268.02 -9268.02 311.00213 311.00213 96167.662 96167.662 3394.6739 3394.6739 1704000 -9108.6688 -9108.6688 -9268.0428 -9268.0428 308.31989 308.31989 96281.819 96281.819 1368.6378 1368.6378 Loop time of 17.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 4.819 ns/day, 4.980 hours/ns, 55.775 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.721 | 17.721 | 17.721 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042037 | 0.042037 | 0.042037 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14752 | 0.14752 | 0.14752 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544958 ave 544958 max 544958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544958 Ave neighs/atom = 136.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224885352173, Press = 0.626637203084376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1704000 -9108.6688 -9108.6688 -9268.0428 -9268.0428 308.31989 308.31989 96281.819 96281.819 1368.6378 1368.6378 1705000 -9105.0472 -9105.0472 -9269.061 -9269.061 317.29576 317.29576 96236.545 96236.545 1071.8363 1071.8363 Loop time of 18.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.688 ns/day, 5.119 hours/ns, 54.260 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544450 ave 544450 max 544450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544450 Ave neighs/atom = 136.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224778417102, Press = 0.615461546241804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1705000 -9105.0472 -9105.0472 -9269.061 -9269.061 317.29576 317.29576 96236.545 96236.545 1071.8363 1071.8363 1706000 -9113.3948 -9113.3948 -9271.0307 -9271.0307 304.95734 304.95734 96287.772 96287.772 -1285.7862 -1285.7862 Loop time of 18.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.264 hours/ns, 52.770 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 18.737 | 18.737 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043509 | 0.043509 | 0.043509 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544448 ave 544448 max 544448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544448 Ave neighs/atom = 136.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223889785187, Press = 0.611554026923332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1706000 -9113.3948 -9113.3948 -9271.0307 -9271.0307 304.95734 304.95734 96287.772 96287.772 -1285.7862 -1285.7862 1707000 -9106.9288 -9106.9288 -9267.5602 -9267.5602 310.75235 310.75235 96212.956 96212.956 854.23628 854.23628 Loop time of 18.5806 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.819 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.369 | 18.369 | 18.369 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043279 | 0.043279 | 0.043279 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544116 ave 544116 max 544116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544116 Ave neighs/atom = 136.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223323642776, Press = 0.608534889066696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1707000 -9106.9288 -9106.9288 -9267.5602 -9267.5602 310.75235 310.75235 96212.956 96212.956 854.23628 854.23628 1708000 -9107.1173 -9107.1173 -9270.0071 -9270.0071 315.12125 315.12125 96355.022 96355.022 -2750.6512 -2750.6512 Loop time of 18.1794 on 1 procs for 1000 steps with 4000 atoms Performance: 4.753 ns/day, 5.050 hours/ns, 55.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 98.78 Neigh | 0.013169 | 0.013169 | 0.013169 | 0.0 | 0.07 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.81 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 545014 ave 545014 max 545014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545014 Ave neighs/atom = 136.254 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223187372548, Press = 0.609198289726361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1708000 -9107.1173 -9107.1173 -9270.0071 -9270.0071 315.12125 315.12125 96355.022 96355.022 -2750.6512 -2750.6512 1709000 -9108.5807 -9108.5807 -9272.6534 -9272.6534 317.40971 317.40971 96329.654 96329.654 -1330.9327 -1330.9327 Loop time of 18.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.811 | 17.811 | 17.811 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042425 | 0.042425 | 0.042425 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.83 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543818 ave 543818 max 543818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543818 Ave neighs/atom = 135.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223054703455, Press = 0.598837693202627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1709000 -9108.5807 -9108.5807 -9272.6534 -9272.6534 317.40971 317.40971 96329.654 96329.654 -1330.9327 -1330.9327 1710000 -9110.0685 -9110.0685 -9272.3233 -9272.3233 313.8929 313.8929 96272.736 96272.736 -37.360818 -37.360818 Loop time of 18.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.404 | 18.404 | 18.404 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043162 | 0.043162 | 0.043162 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544074 ave 544074 max 544074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544074 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222576103443, Press = 0.614247088233683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1710000 -9110.0685 -9110.0685 -9272.3233 -9272.3233 313.8929 313.8929 96272.736 96272.736 -37.360818 -37.360818 1711000 -9109.0938 -9109.0938 -9273.1535 -9273.1535 317.38468 317.38468 96326.249 96326.249 -4560.1447 -4560.1447 Loop time of 19.1135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.80 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544236 ave 544236 max 544236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544236 Ave neighs/atom = 136.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221756701164, Press = 0.611321867562169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1711000 -9109.0938 -9109.0938 -9273.1535 -9273.1535 317.38468 317.38468 96326.249 96326.249 -4560.1447 -4560.1447 1712000 -9103.3221 -9103.3221 -9267.6258 -9267.6258 317.85657 317.85657 96238.135 96238.135 1437.1533 1437.1533 Loop time of 18.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543970 ave 543970 max 543970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543970 Ave neighs/atom = 135.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222301547084, Press = 0.625495256924474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1712000 -9103.3221 -9103.3221 -9267.6258 -9267.6258 317.85657 317.85657 96238.135 96238.135 1437.1533 1437.1533 1713000 -9110.5305 -9110.5305 -9272.0777 -9272.0777 312.52404 312.52404 96333.588 96333.588 -2673.5201 -2673.5201 Loop time of 19.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.898 | 18.898 | 18.898 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043498 | 0.043498 | 0.043498 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15155 | 0.15155 | 0.15155 | 0.0 | 0.79 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544592 ave 544592 max 544592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544592 Ave neighs/atom = 136.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222728580601, Press = 0.62024040649924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1713000 -9110.5305 -9110.5305 -9272.0777 -9272.0777 312.52404 312.52404 96333.588 96333.588 -2673.5201 -2673.5201 1714000 -9105.3086 -9105.3086 -9269.8849 -9269.8849 318.3841 318.3841 96232.514 96232.514 193.01163 193.01163 Loop time of 18.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.199 hours/ns, 53.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 98.80 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 0.07 Comm | 0.043679 | 0.043679 | 0.043679 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.80 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544464 ave 544464 max 544464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544464 Ave neighs/atom = 136.116 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223419235193, Press = 0.625039334888845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1714000 -9105.3086 -9105.3086 -9269.8849 -9269.8849 318.3841 318.3841 96232.514 96232.514 193.01163 193.01163 1715000 -9109.5951 -9109.5951 -9269.4116 -9269.4116 309.17589 309.17589 96262.487 96262.487 407.56579 407.56579 Loop time of 19.0261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04339 | 0.04339 | 0.04339 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.80 Other | | 0.02037 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544750 ave 544750 max 544750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544750 Ave neighs/atom = 136.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223560760912, Press = 0.623191171760642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1715000 -9109.5951 -9109.5951 -9269.4116 -9269.4116 309.17589 309.17589 96262.487 96262.487 407.56579 407.56579 1716000 -9107.7116 -9107.7116 -9268.7504 -9268.7504 311.54059 311.54059 96229.743 96229.743 2425.0849 2425.0849 Loop time of 18.5946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.646 ns/day, 5.165 hours/ns, 53.779 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 98.80 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 0.07 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.80 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544810 ave 544810 max 544810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544810 Ave neighs/atom = 136.202 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22333865262, Press = 0.630922311895454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1716000 -9107.7116 -9107.7116 -9268.7504 -9268.7504 311.54059 311.54059 96229.743 96229.743 2425.0849 2425.0849 1717000 -9112.0569 -9112.0569 -9274.7457 -9274.7457 314.73264 314.73264 96299.593 96299.593 169.89137 169.89137 Loop time of 18.6085 on 1 procs for 1000 steps with 4000 atoms Performance: 4.643 ns/day, 5.169 hours/ns, 53.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.397 | 18.397 | 18.397 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.80 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544718 ave 544718 max 544718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544718 Ave neighs/atom = 136.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223969415082, Press = 0.630858395448426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1717000 -9112.0569 -9112.0569 -9274.7457 -9274.7457 314.73264 314.73264 96299.593 96299.593 169.89137 169.89137 1718000 -9107.7472 -9107.7472 -9271.5165 -9271.5165 316.82298 316.82298 96215.542 96215.542 1363.4922 1363.4922 Loop time of 18.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.116 hours/ns, 54.300 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.205 | 18.205 | 18.205 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042799 | 0.042799 | 0.042799 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544098 ave 544098 max 544098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544098 Ave neighs/atom = 136.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224418823207, Press = 0.612333336846638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1718000 -9107.7472 -9107.7472 -9271.5165 -9271.5165 316.82298 316.82298 96215.542 96215.542 1363.4922 1363.4922 1719000 -9109.7696 -9109.7696 -9274.3116 -9274.3116 318.31761 318.31761 96239.629 96239.629 1148.1077 1148.1077 Loop time of 18.469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.130 hours/ns, 54.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.258 | 18.258 | 18.258 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043074 | 0.043074 | 0.043074 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544534 ave 544534 max 544534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544534 Ave neighs/atom = 136.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224210664702, Press = 0.615073271652712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1719000 -9109.7696 -9109.7696 -9274.3116 -9274.3116 318.31761 318.31761 96239.629 96239.629 1148.1077 1148.1077 1720000 -9103.4391 -9103.4391 -9271.6876 -9271.6876 325.48812 325.48812 96300.44 96300.44 1158.7668 1158.7668 Loop time of 18.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.235 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043141 | 0.043141 | 0.043141 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544532 ave 544532 max 544532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544532 Ave neighs/atom = 136.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224527910481, Press = 0.631949452422626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1720000 -9103.4391 -9103.4391 -9271.6876 -9271.6876 325.48812 325.48812 96300.44 96300.44 1158.7668 1158.7668 1721000 -9111.7903 -9111.7903 -9273.5247 -9273.5247 312.8861 312.8861 96225.138 96225.138 -2249.4829 -2249.4829 Loop time of 18.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.161 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.253 | 18.253 | 18.253 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544402 ave 544402 max 544402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544402 Ave neighs/atom = 136.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22535821371, Press = 0.602878108546963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1721000 -9111.7903 -9111.7903 -9273.5247 -9273.5247 312.8861 312.8861 96225.138 96225.138 -2249.4829 -2249.4829 1722000 -9106.1753 -9106.1753 -9269.537 -9269.537 316.03436 316.03436 96334.164 96334.164 -4548.4074 -4548.4074 Loop time of 18.371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.161 | 18.161 | 18.161 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042769 | 0.042769 | 0.042769 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.81 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544564 ave 544564 max 544564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544564 Ave neighs/atom = 136.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226207372234, Press = 0.624331892623307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1722000 -9106.1753 -9106.1753 -9269.537 -9269.537 316.03436 316.03436 96334.164 96334.164 -4548.4074 -4548.4074 1723000 -9111.7724 -9111.7724 -9273.0616 -9273.0616 312.02475 312.02475 96309.695 96309.695 -1384.0335 -1384.0335 Loop time of 19.3791 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.162 | 19.162 | 19.162 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543826 ave 543826 max 543826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543826 Ave neighs/atom = 135.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225579056145, Press = 0.615075840721122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1723000 -9111.7724 -9111.7724 -9273.0616 -9273.0616 312.02475 312.02475 96309.695 96309.695 -1384.0335 -1384.0335 1724000 -9109.0716 -9109.0716 -9270.722 -9270.722 312.72376 312.72376 96240.473 96240.473 258.36914 258.36914 Loop time of 18.4783 on 1 procs for 1000 steps with 4000 atoms Performance: 4.676 ns/day, 5.133 hours/ns, 54.118 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.267 | 18.267 | 18.267 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544052 ave 544052 max 544052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544052 Ave neighs/atom = 136.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224814098221, Press = 0.611034551200873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1724000 -9109.0716 -9109.0716 -9270.722 -9270.722 312.72376 312.72376 96240.473 96240.473 258.36914 258.36914 1725000 -9111.2806 -9111.2806 -9272.3078 -9272.3078 311.518 311.518 96267.784 96267.784 275.78593 275.78593 Loop time of 19.2899 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.79 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544632 ave 544632 max 544632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544632 Ave neighs/atom = 136.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223835110891, Press = 0.602682048239256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1725000 -9111.2806 -9111.2806 -9272.3078 -9272.3078 311.518 311.518 96267.784 96267.784 275.78593 275.78593 1726000 -9104.0219 -9104.0219 -9266.9969 -9266.9969 315.28615 315.28615 96290.728 96290.728 -1225.1249 -1225.1249 Loop time of 18.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.169 | 18.169 | 18.169 | 0.0 | 98.79 Neigh | 0.012245 | 0.012245 | 0.012245 | 0.0 | 0.07 Comm | 0.0427 | 0.0427 | 0.0427 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543880 ave 543880 max 543880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543880 Ave neighs/atom = 135.97 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224100671287, Press = 0.612436722242088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1726000 -9104.0219 -9104.0219 -9266.9969 -9266.9969 315.28615 315.28615 96290.728 96290.728 -1225.1249 -1225.1249 1727000 -9112.3351 -9112.3351 -9270.9105 -9270.9105 306.77479 306.77479 96336.052 96336.052 -1010.7861 -1010.7861 Loop time of 18.4734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04287 | 0.04287 | 0.04287 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.81 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544072 ave 544072 max 544072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544072 Ave neighs/atom = 136.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224915367808, Press = 0.594668255569411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1727000 -9112.3351 -9112.3351 -9270.9105 -9270.9105 306.77479 306.77479 96336.052 96336.052 -1010.7861 -1010.7861 1728000 -9103.6523 -9103.6523 -9265.7812 -9265.7812 313.64941 313.64941 96297.972 96297.972 -3212.3835 -3212.3835 Loop time of 18.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.82 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543850 ave 543850 max 543850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543850 Ave neighs/atom = 135.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22574585309, Press = 0.607303306426613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1728000 -9103.6523 -9103.6523 -9265.7812 -9265.7812 313.64941 313.64941 96297.972 96297.972 -3212.3835 -3212.3835 1729000 -9110.3429 -9110.3429 -9270.195 -9270.195 309.24466 309.24466 96292.136 96292.136 -457.75958 -457.75958 Loop time of 19.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.442 ns/day, 5.402 hours/ns, 51.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 0.79 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544044 ave 544044 max 544044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544044 Ave neighs/atom = 136.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226296841929, Press = 0.619587772316321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1729000 -9110.3429 -9110.3429 -9270.195 -9270.195 309.24466 309.24466 96292.136 96292.136 -457.75958 -457.75958 1730000 -9110.3076 -9110.3076 -9273.1364 -9273.1364 315.00319 315.00319 96236.94 96236.94 3146.9907 3146.9907 Loop time of 18.7636 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.55 | 18.55 | 18.55 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043468 | 0.043468 | 0.043468 | 0.0 | 0.23 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.81 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7065 ave 7065 max 7065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544128 ave 544128 max 544128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544128 Ave neighs/atom = 136.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226651105148, Press = 0.618391523360967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1730000 -9110.3076 -9110.3076 -9273.1364 -9273.1364 315.00319 315.00319 96236.94 96236.94 3146.9907 3146.9907 1731000 -9113.6579 -9113.6579 -9272.9826 -9272.9826 308.22443 308.22443 96289.303 96289.303 -884.49073 -884.49073 Loop time of 18.3351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.125 | 18.125 | 18.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544458 ave 544458 max 544458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544458 Ave neighs/atom = 136.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226373583754, Press = 0.629921296982389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1731000 -9113.6579 -9113.6579 -9272.9826 -9272.9826 308.22443 308.22443 96289.303 96289.303 -884.49073 -884.49073 1732000 -9108.3137 -9108.3137 -9271.2618 -9271.2618 315.23412 315.23412 96245.799 96245.799 1211.6697 1211.6697 Loop time of 18.244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.068 hours/ns, 54.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.033 | 18.033 | 18.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042896 | 0.042896 | 0.042896 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.82 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7071 ave 7071 max 7071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544332 ave 544332 max 544332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544332 Ave neighs/atom = 136.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225861548216, Press = 0.613619017989305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1732000 -9108.3137 -9108.3137 -9271.2618 -9271.2618 315.23412 315.23412 96245.799 96245.799 1211.6697 1211.6697 1733000 -9112.0319 -9112.0319 -9273.5568 -9273.5568 312.48084 312.48084 96246.675 96246.675 -1503.3085 -1503.3085 Loop time of 17.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 4.869 ns/day, 4.929 hours/ns, 56.355 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.537 | 17.537 | 17.537 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.83 Other | | 0.01827 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544294 ave 544294 max 544294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544294 Ave neighs/atom = 136.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225643379403, Press = 0.621597942912971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1733000 -9112.0319 -9112.0319 -9273.5568 -9273.5568 312.48084 312.48084 96246.675 96246.675 -1503.3085 -1503.3085 1734000 -9109.1081 -9109.1081 -9269.3268 -9269.3268 309.95394 309.95394 96235.418 96235.418 1592.9297 1592.9297 Loop time of 19.3504 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544292 ave 544292 max 544292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544292 Ave neighs/atom = 136.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226541174827, Press = 0.613462847611413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1734000 -9109.1081 -9109.1081 -9269.3268 -9269.3268 309.95394 309.95394 96235.418 96235.418 1592.9297 1592.9297 1735000 -9104.915 -9104.915 -9269.6207 -9269.6207 318.63426 318.63426 96270.801 96270.801 775.53968 775.53968 Loop time of 19.4805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044185 | 0.044185 | 0.044185 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.79 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544618 ave 544618 max 544618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544618 Ave neighs/atom = 136.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227213218447, Press = 0.627360289186955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1735000 -9104.915 -9104.915 -9269.6207 -9269.6207 318.63426 318.63426 96270.801 96270.801 775.53968 775.53968 1736000 -9111.4985 -9111.4985 -9270.5821 -9270.5821 307.75789 307.75789 96315.361 96315.361 -343.53446 -343.53446 Loop time of 18.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.071 hours/ns, 54.781 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.044 | 18.044 | 18.044 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042811 | 0.042811 | 0.042811 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.82 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544406 ave 544406 max 544406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544406 Ave neighs/atom = 136.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227918636938, Press = 0.615489141640758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1736000 -9111.4985 -9111.4985 -9270.5821 -9270.5821 307.75789 307.75789 96315.361 96315.361 -343.53446 -343.53446 1737000 -9107.6693 -9107.6693 -9269.6792 -9269.6792 313.41903 313.41903 96328.337 96328.337 -1755.7824 -1755.7824 Loop time of 18.7507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.209 hours/ns, 53.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.538 | 18.538 | 18.538 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043455 | 0.043455 | 0.043455 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040 ave 7040 max 7040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544216 ave 544216 max 544216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544216 Ave neighs/atom = 136.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22744837796, Press = 0.593140655972057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1737000 -9107.6693 -9107.6693 -9269.6792 -9269.6792 313.41903 313.41903 96328.337 96328.337 -1755.7824 -1755.7824 1738000 -9112.8107 -9112.8107 -9273.843 -9273.843 311.52788 311.52788 96248.568 96248.568 -883.63578 -883.63578 Loop time of 18.3202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544064 ave 544064 max 544064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544064 Ave neighs/atom = 136.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226992627319, Press = 0.603340085146485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1738000 -9112.8107 -9112.8107 -9273.843 -9273.843 311.52788 311.52788 96248.568 96248.568 -883.63578 -883.63578 1739000 -9109.4952 -9109.4952 -9270.0521 -9270.0521 310.60823 310.60823 96329.002 96329.002 -417.34638 -417.34638 Loop time of 18.4628 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043136 | 0.043136 | 0.043136 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.81 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544462 ave 544462 max 544462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544462 Ave neighs/atom = 136.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225998988567, Press = 0.633595068854458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1739000 -9109.4952 -9109.4952 -9270.0521 -9270.0521 310.60823 310.60823 96329.002 96329.002 -417.34638 -417.34638 1740000 -9105.9254 -9105.9254 -9270.1663 -9270.1663 317.73518 317.73518 96345.49 96345.49 3554.7316 3554.7316 Loop time of 18.253 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.070 hours/ns, 54.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.043 | 18.043 | 18.043 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042552 | 0.042552 | 0.042552 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.81 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543956 ave 543956 max 543956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543956 Ave neighs/atom = 135.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227125880266, Press = 0.625870142565159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1740000 -9105.9254 -9105.9254 -9270.1663 -9270.1663 317.73518 317.73518 96345.49 96345.49 3554.7316 3554.7316 1741000 -9112.2309 -9112.2309 -9270.7383 -9270.7383 306.64327 306.64327 96276.249 96276.249 1261.4892 1261.4892 Loop time of 18.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.942 | 17.942 | 17.942 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543972 ave 543972 max 543972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543972 Ave neighs/atom = 135.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227169002306, Press = 0.610767528602737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1741000 -9112.2309 -9112.2309 -9270.7383 -9270.7383 306.64327 306.64327 96276.249 96276.249 1261.4892 1261.4892 1742000 -9107.9043 -9107.9043 -9272.2833 -9272.2833 318.00227 318.00227 96325.043 96325.043 -3321.2804 -3321.2804 Loop time of 19.0615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.847 | 18.847 | 18.847 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043724 | 0.043724 | 0.043724 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544268 ave 544268 max 544268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544268 Ave neighs/atom = 136.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226987012059, Press = 0.614865178675573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1742000 -9107.9043 -9107.9043 -9272.2833 -9272.2833 318.00227 318.00227 96325.043 96325.043 -3321.2804 -3321.2804 1743000 -9112.7875 -9112.7875 -9273.3029 -9273.3029 310.528 310.528 96300.351 96300.351 730.59751 730.59751 Loop time of 19.2953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043715 | 0.043715 | 0.043715 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 0.79 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544124 ave 544124 max 544124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544124 Ave neighs/atom = 136.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226865788281, Press = 0.6140326492077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1743000 -9112.7875 -9112.7875 -9273.3029 -9273.3029 310.528 310.528 96300.351 96300.351 730.59751 730.59751 1744000 -9111.4047 -9111.4047 -9273.8216 -9273.8216 314.20648 314.20648 96330.742 96330.742 -3344.5249 -3344.5249 Loop time of 18.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.192 hours/ns, 53.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.80 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544244 ave 544244 max 544244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544244 Ave neighs/atom = 136.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226711479279, Press = 0.617761093547635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1744000 -9111.4047 -9111.4047 -9273.8216 -9273.8216 314.20648 314.20648 96330.742 96330.742 -3344.5249 -3344.5249 1745000 -9111.3721 -9111.3721 -9269.5464 -9269.5464 305.9988 305.9988 96488.244 96488.244 -4190.0528 -4190.0528 Loop time of 19.1486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.934 | 18.934 | 18.934 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043872 | 0.043872 | 0.043872 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.79 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544218 ave 544218 max 544218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544218 Ave neighs/atom = 136.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22547146323, Press = 0.601893538418535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1745000 -9111.3721 -9111.3721 -9269.5464 -9269.5464 305.9988 305.9988 96488.244 96488.244 -4190.0528 -4190.0528 1746000 -9109.6666 -9109.6666 -9270.7011 -9270.7011 311.53199 311.53199 96344.136 96344.136 276.62897 276.62897 Loop time of 18.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.065 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.632 | 18.632 | 18.632 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.80 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543144 ave 543144 max 543144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543144 Ave neighs/atom = 135.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224967741194, Press = 0.6068319215628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1746000 -9109.6666 -9109.6666 -9270.7011 -9270.7011 311.53199 311.53199 96344.136 96344.136 276.62897 276.62897 1747000 -9105.947 -9105.947 -9271.4378 -9271.4378 320.15321 320.15321 96320.119 96320.119 -848.94864 -848.94864 Loop time of 19.4613 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.244 | 19.244 | 19.244 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544032 ave 544032 max 544032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544032 Ave neighs/atom = 136.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224391294885, Press = 0.615040327165092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1747000 -9105.947 -9105.947 -9271.4378 -9271.4378 320.15321 320.15321 96320.119 96320.119 -848.94864 -848.94864 1748000 -9113.542 -9113.542 -9272.7219 -9272.7219 307.94421 307.94421 96280.746 96280.746 -2420.7681 -2420.7681 Loop time of 18.3069 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04281 | 0.04281 | 0.04281 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544082 ave 544082 max 544082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544082 Ave neighs/atom = 136.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224007026545, Press = 0.630549363179922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1748000 -9113.542 -9113.542 -9272.7219 -9272.7219 307.94421 307.94421 96280.746 96280.746 -2420.7681 -2420.7681 1749000 -9112.4229 -9112.4229 -9277.3379 -9277.3379 319.03931 319.03931 96349.997 96349.997 -2114.5887 -2114.5887 Loop time of 18.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.237 | 18.237 | 18.237 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043098 | 0.043098 | 0.043098 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544020 ave 544020 max 544020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544020 Ave neighs/atom = 136.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224324297857, Press = 0.629154783148267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1749000 -9112.4229 -9112.4229 -9277.3379 -9277.3379 319.03931 319.03931 96349.997 96349.997 -2114.5887 -2114.5887 1750000 -9108.4737 -9108.4737 -9270.8298 -9270.8298 314.0888 314.0888 96339.23 96339.23 1564.4193 1564.4193 Loop time of 18.852 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.80 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543888 ave 543888 max 543888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543888 Ave neighs/atom = 135.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223516768656, Press = 0.620186393247209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1750000 -9108.4737 -9108.4737 -9270.8298 -9270.8298 314.0888 314.0888 96339.23 96339.23 1564.4193 1564.4193 1751000 -9110.9205 -9110.9205 -9272.1784 -9272.1784 311.96436 311.96436 96362.442 96362.442 1482.9702 1482.9702 Loop time of 19.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.33 | 19.33 | 19.33 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044475 | 0.044475 | 0.044475 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7051 max 7051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544040 ave 544040 max 544040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544040 Ave neighs/atom = 136.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223358927514, Press = 0.618720144129835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1751000 -9110.9205 -9110.9205 -9272.1784 -9272.1784 311.96436 311.96436 96362.442 96362.442 1482.9702 1482.9702 1752000 -9111.8441 -9111.8441 -9273.9644 -9273.9644 313.63271 313.63271 96293.823 96293.823 840.83937 840.83937 Loop time of 18.5211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.665 ns/day, 5.145 hours/ns, 53.992 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04299 | 0.04299 | 0.04299 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.82 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544156 ave 544156 max 544156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544156 Ave neighs/atom = 136.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223063471998, Press = 0.60914136126954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1752000 -9111.8441 -9111.8441 -9273.9644 -9273.9644 313.63271 313.63271 96293.823 96293.823 840.83937 840.83937 1753000 -9108.7829 -9108.7829 -9272.1688 -9272.1688 316.08107 316.08107 96333.606 96333.606 140.88165 140.88165 Loop time of 18.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.347 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.189 | 18.189 | 18.189 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544084 ave 544084 max 544084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544084 Ave neighs/atom = 136.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221769081323, Press = 0.611751290932625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1753000 -9108.7829 -9108.7829 -9272.1688 -9272.1688 316.08107 316.08107 96333.606 96333.606 140.88165 140.88165 1754000 -9110.2145 -9110.2145 -9273.41 -9273.41 315.71268 315.71268 96355.748 96355.748 -62.260075 -62.260075 Loop time of 18.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.143 hours/ns, 54.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.292 | 18.292 | 18.292 | 0.0 | 98.79 Neigh | 0.013669 | 0.013669 | 0.013669 | 0.0 | 0.07 Comm | 0.043013 | 0.043013 | 0.043013 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543440 ave 543440 max 543440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543440 Ave neighs/atom = 135.86 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221815357308, Press = 0.604875668086546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1754000 -9110.2145 -9110.2145 -9273.41 -9273.41 315.71268 315.71268 96355.748 96355.748 -62.260075 -62.260075 1755000 -9107.8671 -9107.8671 -9272.949 -9272.949 319.36228 319.36228 96268.28 96268.28 -446.75398 -446.75398 Loop time of 19.4784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044068 | 0.044068 | 0.044068 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.79 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7062 ave 7062 max 7062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543914 ave 543914 max 543914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543914 Ave neighs/atom = 135.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222909204759, Press = 0.598517336012157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1755000 -9107.8671 -9107.8671 -9272.949 -9272.949 319.36228 319.36228 96268.28 96268.28 -446.75398 -446.75398 1756000 -9111.3002 -9111.3002 -9273.2887 -9273.2887 313.37769 313.37769 96299.934 96299.934 4167.2582 4167.2582 Loop time of 18.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.177 | 18.177 | 18.177 | 0.0 | 98.72 Neigh | 0.02634 | 0.02634 | 0.02634 | 0.0 | 0.14 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.81 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544018 ave 544018 max 544018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544018 Ave neighs/atom = 136.005 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223470783498, Press = 0.619119226193447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1756000 -9111.3002 -9111.3002 -9273.2887 -9273.2887 313.37769 313.37769 96299.934 96299.934 4167.2582 4167.2582 1757000 -9115.468 -9115.468 -9277.0493 -9277.0493 312.58999 312.58999 96402.639 96402.639 -1360.7464 -1360.7464 Loop time of 18.8029 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.577 | 18.577 | 18.577 | 0.0 | 98.80 Neigh | 0.013242 | 0.013242 | 0.013242 | 0.0 | 0.07 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 544040 ave 544040 max 544040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 544040 Ave neighs/atom = 136.01 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22372466313, Press = 0.607128732608466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1757000 -9115.468 -9115.468 -9277.0493 -9277.0493 312.58999 312.58999 96402.639 96402.639 -1360.7464 -1360.7464 1758000 -9106.6889 -9106.6889 -9272.2857 -9272.2857 320.3582 320.3582 96413.549 96413.549 -3482.3524 -3482.3524 Loop time of 19.2146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.999 | 18.999 | 18.999 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543590 ave 543590 max 543590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543590 Ave neighs/atom = 135.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223878165387, Press = 0.598766689605884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1758000 -9106.6889 -9106.6889 -9272.2857 -9272.2857 320.3582 320.3582 96413.549 96413.549 -3482.3524 -3482.3524 1759000 -9113.5578 -9113.5578 -9276.1943 -9276.1943 314.63137 314.63137 96322.231 96322.231 3458.3669 3458.3669 Loop time of 18.04 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.011 hours/ns, 55.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042483 | 0.042483 | 0.042483 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.82 Other | | 0.01838 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543610 ave 543610 max 543610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543610 Ave neighs/atom = 135.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224338046277, Press = 0.623269396742589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1759000 -9113.5578 -9113.5578 -9276.1943 -9276.1943 314.63137 314.63137 96322.231 96322.231 3458.3669 3458.3669 1760000 -9107.7026 -9107.7026 -9274.8459 -9274.8459 323.34999 323.34999 96360.029 96360.029 -758.59553 -758.59553 Loop time of 18.1476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.761 ns/day, 5.041 hours/ns, 55.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.926 | 17.926 | 17.926 | 0.0 | 98.78 Neigh | 0.012567 | 0.012567 | 0.012567 | 0.0 | 0.07 Comm | 0.042639 | 0.042639 | 0.042639 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.82 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543810 ave 543810 max 543810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543810 Ave neighs/atom = 135.952 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22465601433, Press = 0.608133348344421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1760000 -9107.7026 -9107.7026 -9274.8459 -9274.8459 323.34999 323.34999 96360.029 96360.029 -758.59553 -758.59553 1761000 -9111.0706 -9111.0706 -9273.7622 -9273.7622 314.73799 314.73799 96386.798 96386.798 2461.6232 2461.6232 Loop time of 18.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.52 | 18.52 | 18.52 | 0.0 | 98.80 Neigh | 0.013076 | 0.013076 | 0.013076 | 0.0 | 0.07 Comm | 0.043146 | 0.043146 | 0.043146 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.80 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543818 ave 543818 max 543818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543818 Ave neighs/atom = 135.954 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225855922712, Press = 0.632359509677857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1761000 -9111.0706 -9111.0706 -9273.7622 -9273.7622 314.73799 314.73799 96386.798 96386.798 2461.6232 2461.6232 1762000 -9113.1852 -9113.1852 -9275.1952 -9275.1952 313.41932 313.41932 96415.807 96415.807 -1147.8443 -1147.8443 Loop time of 18.6461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 98.76 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 0.10 Comm | 0.043777 | 0.043777 | 0.043777 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1504 | 0.1504 | 0.1504 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543634 ave 543634 max 543634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543634 Ave neighs/atom = 135.909 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225434475231, Press = 0.608049504285027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1762000 -9113.1852 -9113.1852 -9275.1952 -9275.1952 313.41932 313.41932 96415.807 96415.807 -1147.8443 -1147.8443 1763000 -9108.2289 -9108.2289 -9274.2618 -9274.2618 321.20186 321.20186 96334.255 96334.255 1702.8279 1702.8279 Loop time of 19.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.444 ns/day, 5.401 hours/ns, 51.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.226 | 19.226 | 19.226 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04385 | 0.04385 | 0.04385 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543574 ave 543574 max 543574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543574 Ave neighs/atom = 135.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22662765594, Press = 0.605888182992483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1763000 -9108.2289 -9108.2289 -9274.2618 -9274.2618 321.20186 321.20186 96334.255 96334.255 1702.8279 1702.8279 1764000 -9110.3587 -9110.3587 -9274.166 -9274.166 316.89631 316.89631 96401.301 96401.301 820.50404 820.50404 Loop time of 19.157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 98.82 Neigh | 0.012642 | 0.012642 | 0.012642 | 0.0 | 0.07 Comm | 0.043517 | 0.043517 | 0.043517 | 0.0 | 0.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.79 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543634 ave 543634 max 543634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543634 Ave neighs/atom = 135.909 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22639046228, Press = 0.628671652446724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1764000 -9110.3587 -9110.3587 -9274.166 -9274.166 316.89631 316.89631 96401.301 96401.301 820.50404 820.50404 1765000 -9110.7364 -9110.7364 -9273.7231 -9273.7231 315.30896 315.30896 96393.532 96393.532 1006.6487 1006.6487 Loop time of 17.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.811 ns/day, 4.989 hours/ns, 55.683 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.737 | 17.737 | 17.737 | 0.0 | 98.77 Neigh | 0.013281 | 0.013281 | 0.013281 | 0.0 | 0.07 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.82 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543426 ave 543426 max 543426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543426 Ave neighs/atom = 135.857 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225799965722, Press = 0.600626471859268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1765000 -9110.7364 -9110.7364 -9273.7231 -9273.7231 315.30896 315.30896 96393.532 96393.532 1006.6487 1006.6487 1766000 -9113.7574 -9113.7574 -9275.7851 -9275.7851 313.45353 313.45353 96409.23 96409.23 -1323.8067 -1323.8067 Loop time of 19.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.857 | 18.857 | 18.857 | 0.0 | 98.81 Neigh | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.07 Comm | 0.043825 | 0.043825 | 0.043825 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.79 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543684 ave 543684 max 543684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543684 Ave neighs/atom = 135.921 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225701823197, Press = 0.624393927223531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1766000 -9113.7574 -9113.7574 -9275.7851 -9275.7851 313.45353 313.45353 96409.23 96409.23 -1323.8067 -1323.8067 1767000 -9111.75 -9111.75 -9272.2911 -9272.2911 310.57777 310.57777 96395.245 96395.245 444.3762 444.3762 Loop time of 18.933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.563 ns/day, 5.259 hours/ns, 52.818 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.80 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543368 ave 543368 max 543368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543368 Ave neighs/atom = 135.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226983522647, Press = 0.599455486214341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1767000 -9111.75 -9111.75 -9272.2911 -9272.2911 310.57777 310.57777 96395.245 96395.245 444.3762 444.3762 1768000 -9111.1292 -9111.1292 -9274.9538 -9274.9538 316.9299 316.9299 96353.311 96353.311 -761.35043 -761.35043 Loop time of 18.7859 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043105 | 0.043105 | 0.043105 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7050 ave 7050 max 7050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543676 ave 543676 max 543676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543676 Ave neighs/atom = 135.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227175675125, Press = 0.613728781311538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1768000 -9111.1292 -9111.1292 -9274.9538 -9274.9538 316.9299 316.9299 96353.311 96353.311 -761.35043 -761.35043 1769000 -9109.4294 -9109.4294 -9272.1046 -9272.1046 314.7062 314.7062 96381.501 96381.501 -3082.9438 -3082.9438 Loop time of 18.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.697 ns/day, 5.109 hours/ns, 54.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.183 | 18.183 | 18.183 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543628 ave 543628 max 543628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543628 Ave neighs/atom = 135.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228385406968, Press = 0.60844899774647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1769000 -9109.4294 -9109.4294 -9272.1046 -9272.1046 314.7062 314.7062 96381.501 96381.501 -3082.9438 -3082.9438 1770000 -9113.9195 -9113.9195 -9276.0514 -9276.0514 313.65516 313.65516 96404.906 96404.906 2412.2392 2412.2392 Loop time of 18.5809 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.77 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 0.10 Comm | 0.043081 | 0.043081 | 0.043081 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.80 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543868 ave 543868 max 543868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543868 Ave neighs/atom = 135.967 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228665968783, Press = 0.62261589495137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1770000 -9113.9195 -9113.9195 -9276.0514 -9276.0514 313.65516 313.65516 96404.906 96404.906 2412.2392 2412.2392 1771000 -9112.9119 -9112.9119 -9273.3823 -9273.3823 310.44099 310.44099 96414.153 96414.153 -2417.9114 -2417.9114 Loop time of 17.6999 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.83 Other | | 0.01831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543532 ave 543532 max 543532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543532 Ave neighs/atom = 135.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229190436734, Press = 0.596245629900828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1771000 -9112.9119 -9112.9119 -9273.3823 -9273.3823 310.44099 310.44099 96414.153 96414.153 -2417.9114 -2417.9114 1772000 -9113.3845 -9113.3845 -9272.8065 -9272.8065 308.41254 308.41254 96441.966 96441.966 -818.77245 -818.77245 Loop time of 17.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.941 hours/ns, 56.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.581 | 17.581 | 17.581 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14713 | 0.14713 | 0.14713 | 0.0 | 0.83 Other | | 0.01832 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543444 ave 543444 max 543444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543444 Ave neighs/atom = 135.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22901763327, Press = 0.604397071428929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1772000 -9113.3845 -9113.3845 -9272.8065 -9272.8065 308.41254 308.41254 96441.966 96441.966 -818.77245 -818.77245 1773000 -9113.0916 -9113.0916 -9273.7955 -9273.7955 310.89277 310.89277 96450.374 96450.374 -1574.4592 -1574.4592 Loop time of 18.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.639 | 18.639 | 18.639 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543518 ave 543518 max 543518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543518 Ave neighs/atom = 135.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228898710372, Press = 0.616511031717123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1773000 -9113.0916 -9113.0916 -9273.7955 -9273.7955 310.89277 310.89277 96450.374 96450.374 -1574.4592 -1574.4592 1774000 -9115.9775 -9115.9775 -9276.5047 -9276.5047 310.5508 310.5508 96362.498 96362.498 809.46853 809.46853 Loop time of 18.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.800 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042627 | 0.042627 | 0.042627 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.81 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543496 ave 543496 max 543496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543496 Ave neighs/atom = 135.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22911002148, Press = 0.60913157529626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1774000 -9115.9775 -9115.9775 -9276.5047 -9276.5047 310.5508 310.5508 96362.498 96362.498 809.46853 809.46853 1775000 -9108.9489 -9108.9489 -9273.1182 -9273.1182 317.59652 317.59652 96425.947 96425.947 -1923.8928 -1923.8928 Loop time of 18.391 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.375 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.82 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543948 ave 543948 max 543948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543948 Ave neighs/atom = 135.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230134991553, Press = 0.603583191348645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1775000 -9108.9489 -9108.9489 -9273.1182 -9273.1182 317.59652 317.59652 96425.947 96425.947 -1923.8928 -1923.8928 1776000 -9115.9594 -9115.9594 -9277.8771 -9277.8771 313.24062 313.24062 96417.772 96417.772 -2251.285 -2251.285 Loop time of 17.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.702 | 17.702 | 17.702 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042165 | 0.042165 | 0.042165 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543584 ave 543584 max 543584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543584 Ave neighs/atom = 135.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230801022349, Press = 0.59156997956006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1776000 -9115.9594 -9115.9594 -9277.8771 -9277.8771 313.24062 313.24062 96417.772 96417.772 -2251.285 -2251.285 1777000 -9116.6353 -9116.6353 -9279.0584 -9279.0584 314.21855 314.21855 96380.419 96380.419 1214.9907 1214.9907 Loop time of 18.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.553 ns/day, 5.272 hours/ns, 52.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.15162 | 0.15162 | 0.15162 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7048 ave 7048 max 7048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543640 ave 543640 max 543640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543640 Ave neighs/atom = 135.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230715186345, Press = 0.60454729011417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1777000 -9116.6353 -9116.6353 -9279.0584 -9279.0584 314.21855 314.21855 96380.419 96380.419 1214.9907 1214.9907 1778000 -9115.4356 -9115.4356 -9275.4089 -9275.4089 309.47913 309.47913 96472.653 96472.653 70.24573 70.24573 Loop time of 19.0211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.80 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543974 ave 543974 max 543974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543974 Ave neighs/atom = 135.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23089926482, Press = 0.617789538263746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1778000 -9115.4356 -9115.4356 -9275.4089 -9275.4089 309.47913 309.47913 96472.653 96472.653 70.24573 70.24573 1779000 -9112.3178 -9112.3178 -9276.3231 -9276.3231 317.27941 317.27941 96474.563 96474.563 -2450.1196 -2450.1196 Loop time of 18.9819 on 1 procs for 1000 steps with 4000 atoms Performance: 4.552 ns/day, 5.273 hours/ns, 52.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 98.80 Neigh | 0.013272 | 0.013272 | 0.013272 | 0.0 | 0.07 Comm | 0.043655 | 0.043655 | 0.043655 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.80 Other | | 0.01887 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543858 ave 543858 max 543858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543858 Ave neighs/atom = 135.964 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231033175009, Press = 0.613696554656672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1779000 -9112.3178 -9112.3178 -9276.3231 -9276.3231 317.27941 317.27941 96474.563 96474.563 -2450.1196 -2450.1196 1780000 -9117.9716 -9117.9716 -9276.1763 -9276.1763 306.05767 306.05767 96488.65 96488.65 -1130.7396 -1130.7396 Loop time of 18.2356 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.027 | 18.027 | 18.027 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.81 Other | | 0.01847 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543238 ave 543238 max 543238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543238 Ave neighs/atom = 135.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231213165487, Press = 0.600725003661742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1780000 -9117.9716 -9117.9716 -9276.1763 -9276.1763 306.05767 306.05767 96488.65 96488.65 -1130.7396 -1130.7396 1781000 -9111.1728 -9111.1728 -9273.2813 -9273.2813 313.60974 313.60974 96442.757 96442.757 1892.9715 1892.9715 Loop time of 19.4557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.399 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044033 | 0.044033 | 0.044033 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.79 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543274 ave 543274 max 543274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543274 Ave neighs/atom = 135.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231629675039, Press = 0.620904074279972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1781000 -9111.1728 -9111.1728 -9273.2813 -9273.2813 313.60974 313.60974 96442.757 96442.757 1892.9715 1892.9715 1782000 -9115.0026 -9115.0026 -9278.3194 -9278.3194 315.94754 315.94754 96375.733 96375.733 1513.3359 1513.3359 Loop time of 18.4542 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.243 | 18.243 | 18.243 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7047 ave 7047 max 7047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543618 ave 543618 max 543618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543618 Ave neighs/atom = 135.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231682997361, Press = 0.617948989624739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1782000 -9115.0026 -9115.0026 -9278.3194 -9278.3194 315.94754 315.94754 96375.733 96375.733 1513.3359 1513.3359 1783000 -9110.7121 -9110.7121 -9273.3234 -9273.3234 314.58248 314.58248 96332.199 96332.199 1838.6335 1838.6335 Loop time of 19.1588 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043391 | 0.043391 | 0.043391 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543928 ave 543928 max 543928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543928 Ave neighs/atom = 135.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231551149323, Press = 0.621239477936552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1783000 -9110.7121 -9110.7121 -9273.3234 -9273.3234 314.58248 314.58248 96332.199 96332.199 1838.6335 1838.6335 1784000 -9116.4133 -9116.4133 -9278.3963 -9278.3963 313.3671 313.3671 96415.303 96415.303 -368.28746 -368.28746 Loop time of 19.184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.127 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.949 | 18.949 | 18.949 | 0.0 | 98.78 Neigh | 0.018426 | 0.018426 | 0.018426 | 0.0 | 0.10 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045 ave 7045 max 7045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543674 ave 543674 max 543674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543674 Ave neighs/atom = 135.918 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231273002927, Press = 0.610389134818752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1784000 -9116.4133 -9116.4133 -9278.3963 -9278.3963 313.3671 313.3671 96415.303 96415.303 -368.28746 -368.28746 1785000 -9116.1887 -9116.1887 -9279.2421 -9279.2421 315.43781 315.43781 96445.548 96445.548 2883.7079 2883.7079 Loop time of 19.7285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044296 | 0.044296 | 0.044296 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.78 Other | | 0.0193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543642 ave 543642 max 543642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543642 Ave neighs/atom = 135.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230736200219, Press = 0.609427086075567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1785000 -9116.1887 -9116.1887 -9279.2421 -9279.2421 315.43781 315.43781 96445.548 96445.548 2883.7079 2883.7079 1786000 -9114.7474 -9114.7474 -9274.9967 -9274.9967 310.01315 310.01315 96444.448 96444.448 294.18033 294.18033 Loop time of 18.1147 on 1 procs for 1000 steps with 4000 atoms Performance: 4.770 ns/day, 5.032 hours/ns, 55.204 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.905 | 17.905 | 17.905 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042267 | 0.042267 | 0.042267 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543458 ave 543458 max 543458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543458 Ave neighs/atom = 135.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229437968997, Press = 0.612812074841847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1786000 -9114.7474 -9114.7474 -9274.9967 -9274.9967 310.01315 310.01315 96444.448 96444.448 294.18033 294.18033 1787000 -9121.1149 -9121.1149 -9280.2626 -9280.2626 307.88195 307.88195 96420.647 96420.647 608.71757 608.71757 Loop time of 19.2225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.340 hours/ns, 52.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.994 | 18.994 | 18.994 | 0.0 | 98.81 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 0.07 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.79 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543764 ave 543764 max 543764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543764 Ave neighs/atom = 135.941 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228907525054, Press = 0.618969001474845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1787000 -9121.1149 -9121.1149 -9280.2626 -9280.2626 307.88195 307.88195 96420.647 96420.647 608.71757 608.71757 1788000 -9115.812 -9115.812 -9277.9011 -9277.9011 313.57219 313.57219 96436.83 96436.83 1353.3512 1353.3512 Loop time of 19.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.492 ns/day, 5.342 hours/ns, 51.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.017 | 19.017 | 19.017 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043903 | 0.043903 | 0.043903 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.79 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543838 ave 543838 max 543838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543838 Ave neighs/atom = 135.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228372164282, Press = 0.595636693337789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1788000 -9115.812 -9115.812 -9277.9011 -9277.9011 313.57219 313.57219 96436.83 96436.83 1353.3512 1353.3512 1789000 -9114.9501 -9114.9501 -9274.679 -9274.679 309.00642 309.00642 96464.328 96464.328 713.87955 713.87955 Loop time of 18.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.384 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.158 | 18.158 | 18.158 | 0.0 | 98.75 Neigh | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.10 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543512 ave 543512 max 543512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543512 Ave neighs/atom = 135.878 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22846764382, Press = 0.607534519737065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1789000 -9114.9501 -9114.9501 -9274.679 -9274.679 309.00642 309.00642 96464.328 96464.328 713.87955 713.87955 1790000 -9113.6711 -9113.6711 -9274.9325 -9274.9325 311.97113 311.97113 96459.51 96459.51 -655.03404 -655.03404 Loop time of 19.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.455 hours/ns, 50.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.419 | 19.419 | 19.419 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044343 | 0.044343 | 0.044343 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.78 Other | | 0.01938 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543314 ave 543314 max 543314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543314 Ave neighs/atom = 135.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22969149546, Press = 0.603516476180288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1790000 -9113.6711 -9113.6711 -9274.9325 -9274.9325 311.97113 311.97113 96459.51 96459.51 -655.03404 -655.03404 1791000 -9116.97 -9116.97 -9276.6622 -9276.6622 308.9353 308.9353 96261.823 96261.823 4814.4683 4814.4683 Loop time of 19.2125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.050 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043906 | 0.043906 | 0.043906 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.79 Other | | 0.01917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543522 ave 543522 max 543522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543522 Ave neighs/atom = 135.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22958999484, Press = 0.622360568099416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1791000 -9116.97 -9116.97 -9276.6622 -9276.6622 308.9353 308.9353 96261.823 96261.823 4814.4683 4814.4683 1792000 -9113.3012 -9113.3012 -9277.1183 -9277.1183 316.91536 316.91536 96443.077 96443.077 964.96574 964.96574 Loop time of 18.6653 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.44 | 18.44 | 18.44 | 0.0 | 98.79 Neigh | 0.013128 | 0.013128 | 0.013128 | 0.0 | 0.07 Comm | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543664 ave 543664 max 543664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543664 Ave neighs/atom = 135.916 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230157366195, Press = 0.613479039746345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1792000 -9113.3012 -9113.3012 -9277.1183 -9277.1183 316.91536 316.91536 96443.077 96443.077 964.96574 964.96574 1793000 -9116.9591 -9116.9591 -9276.1131 -9276.1131 307.89411 307.89411 96453.079 96453.079 2800.0304 2800.0304 Loop time of 18.8624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.581 ns/day, 5.240 hours/ns, 53.015 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.63 | 18.63 | 18.63 | 0.0 | 98.77 Neigh | 0.018779 | 0.018779 | 0.018779 | 0.0 | 0.10 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543508 ave 543508 max 543508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543508 Ave neighs/atom = 135.877 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230550847934, Press = 0.617858607409256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1793000 -9116.9591 -9116.9591 -9276.1131 -9276.1131 307.89411 307.89411 96453.079 96453.079 2800.0304 2800.0304 1794000 -9111.3385 -9111.3385 -9274.4926 -9274.4926 315.63261 315.63261 96526.979 96526.979 -1089.4257 -1089.4257 Loop time of 17.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.582 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042437 | 0.042437 | 0.042437 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.82 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543318 ave 543318 max 543318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543318 Ave neighs/atom = 135.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231497394546, Press = 0.601282271455246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1794000 -9111.3385 -9111.3385 -9274.4926 -9274.4926 315.63261 315.63261 96526.979 96526.979 -1089.4257 -1089.4257 1795000 -9115.7572 -9115.7572 -9278.8658 -9278.8658 315.54459 315.54459 96448.72 96448.72 2585.1588 2585.1588 Loop time of 18.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.068 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.631 | 18.631 | 18.631 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042965 | 0.042965 | 0.042965 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543102 ave 543102 max 543102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543102 Ave neighs/atom = 135.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232313120991, Press = 0.612144372239196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1795000 -9115.7572 -9115.7572 -9278.8658 -9278.8658 315.54459 315.54459 96448.72 96448.72 2585.1588 2585.1588 1796000 -9119.6037 -9119.6037 -9278.5252 -9278.5252 307.44445 307.44445 96496.346 96496.346 1431.7638 1431.7638 Loop time of 19.008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.545 ns/day, 5.280 hours/ns, 52.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 98.79 Neigh | 0.013054 | 0.013054 | 0.013054 | 0.0 | 0.07 Comm | 0.043537 | 0.043537 | 0.043537 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.81 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543282 ave 543282 max 543282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543282 Ave neighs/atom = 135.821 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232355380072, Press = 0.600384378508839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1796000 -9119.6037 -9119.6037 -9278.5252 -9278.5252 307.44445 307.44445 96496.346 96496.346 1431.7638 1431.7638 1797000 -9115.2016 -9115.2016 -9278.6063 -9278.6063 316.11761 316.11761 96429.954 96429.954 1849.6306 1849.6306 Loop time of 17.8378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.844 ns/day, 4.955 hours/ns, 56.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.63 | 17.63 | 17.63 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042029 | 0.042029 | 0.042029 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.83 Other | | 0.01807 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543524 ave 543524 max 543524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543524 Ave neighs/atom = 135.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231789575337, Press = 0.610251347549596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1797000 -9115.2016 -9115.2016 -9278.6063 -9278.6063 316.11761 316.11761 96429.954 96429.954 1849.6306 1849.6306 1798000 -9114.5323 -9114.5323 -9277.3526 -9277.3526 314.9869 314.9869 96410.328 96410.328 -1456.874 -1456.874 Loop time of 18.5337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543728 ave 543728 max 543728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543728 Ave neighs/atom = 135.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231634147445, Press = 0.606642093195884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1798000 -9114.5323 -9114.5323 -9277.3526 -9277.3526 314.9869 314.9869 96410.328 96410.328 -1456.874 -1456.874 1799000 -9121.0516 -9121.0516 -9280.3254 -9280.3254 308.12586 308.12586 96421.949 96421.949 762.0441 762.0441 Loop time of 18.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.194 | 18.194 | 18.194 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043209 | 0.043209 | 0.043209 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543878 ave 543878 max 543878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543878 Ave neighs/atom = 135.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231054443919, Press = 0.596857205553551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1799000 -9121.0516 -9121.0516 -9280.3254 -9280.3254 308.12586 308.12586 96421.949 96421.949 762.0441 762.0441 1800000 -9116.796 -9116.796 -9278.0772 -9278.0772 312.00942 312.00942 96558.818 96558.818 -847.92151 -847.92151 Loop time of 18.1896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.750 ns/day, 5.053 hours/ns, 54.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.82 Other | | 0.01841 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543748 ave 543748 max 543748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543748 Ave neighs/atom = 135.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230630775392, Press = 0.582509118699903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1800000 -9116.796 -9116.796 -9278.0772 -9278.0772 312.00942 312.00942 96558.818 96558.818 -847.92151 -847.92151 1801000 -9119.5694 -9119.5694 -9281.5932 -9281.5932 313.446 313.446 96494.399 96494.399 -1036.8629 -1036.8629 Loop time of 18.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.220 hours/ns, 53.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 98.80 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 0.07 Comm | 0.043153 | 0.043153 | 0.043153 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.80 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543682 ave 543682 max 543682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543682 Ave neighs/atom = 135.921 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229981652011, Press = 0.586833948991723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1801000 -9119.5694 -9119.5694 -9281.5932 -9281.5932 313.446 313.446 96494.399 96494.399 -1036.8629 -1036.8629 1802000 -9114.5202 -9114.5202 -9279.5755 -9279.5755 319.31059 319.31059 96404.634 96404.634 2817.3677 2817.3677 Loop time of 18.4201 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.117 hours/ns, 54.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043135 | 0.043135 | 0.043135 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543404 ave 543404 max 543404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543404 Ave neighs/atom = 135.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229510363931, Press = 0.61719064255005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1802000 -9114.5202 -9114.5202 -9279.5755 -9279.5755 319.31059 319.31059 96404.634 96404.634 2817.3677 2817.3677 1803000 -9119.9788 -9119.9788 -9279.7537 -9279.7537 309.09551 309.09551 96451.984 96451.984 -4998.7281 -4998.7281 Loop time of 18.7799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043654 | 0.043654 | 0.043654 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.80 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7055 ave 7055 max 7055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543952 ave 543952 max 543952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543952 Ave neighs/atom = 135.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230076047892, Press = 0.581296636372169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1803000 -9119.9788 -9119.9788 -9279.7537 -9279.7537 309.09551 309.09551 96451.984 96451.984 -4998.7281 -4998.7281 1804000 -9114.2998 -9114.2998 -9277.7043 -9277.7043 316.1171 316.1171 96515.76 96515.76 -3186.5021 -3186.5021 Loop time of 18.7708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.558 | 18.558 | 18.558 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043311 | 0.043311 | 0.043311 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.80 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543420 ave 543420 max 543420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543420 Ave neighs/atom = 135.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230221249806, Press = 0.587663935800093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1804000 -9114.2998 -9114.2998 -9277.7043 -9277.7043 316.1171 316.1171 96515.76 96515.76 -3186.5021 -3186.5021 1805000 -9119.8315 -9119.8315 -9282.0989 -9282.0989 313.91729 313.91729 96466.426 96466.426 1877.9007 1877.9007 Loop time of 18.3208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.583 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 98.78 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.07 Comm | 0.042521 | 0.042521 | 0.042521 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543354 ave 543354 max 543354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543354 Ave neighs/atom = 135.839 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231199932714, Press = 0.611599895913273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1805000 -9119.8315 -9119.8315 -9282.0989 -9282.0989 313.91729 313.91729 96466.426 96466.426 1877.9007 1877.9007 1806000 -9117.0737 -9117.0737 -9281.1082 -9281.1082 317.33581 317.33581 96484.153 96484.153 1574.7839 1574.7839 Loop time of 17.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 4.860 ns/day, 4.938 hours/ns, 56.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.558 | 17.558 | 17.558 | 0.0 | 98.76 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 0.07 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.83 Other | | 0.01815 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543186 ave 543186 max 543186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543186 Ave neighs/atom = 135.797 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231357584841, Press = 0.571344226450016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1806000 -9117.0737 -9117.0737 -9281.1082 -9281.1082 317.33581 317.33581 96484.153 96484.153 1574.7839 1574.7839 1807000 -9118.1058 -9118.1058 -9282.5387 -9282.5387 318.10663 318.10663 96470.193 96470.193 1248.1632 1248.1632 Loop time of 18.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.713 | 18.713 | 18.713 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043509 | 0.043509 | 0.043509 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.80 Other | | 0.01899 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543378 ave 543378 max 543378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543378 Ave neighs/atom = 135.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232475512384, Press = 0.6000283300342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1807000 -9118.1058 -9118.1058 -9282.5387 -9282.5387 318.10663 318.10663 96470.193 96470.193 1248.1632 1248.1632 1808000 -9118.8452 -9118.8452 -9282.6871 -9282.6871 316.96322 316.96322 96510.96 96510.96 1911.8448 1911.8448 Loop time of 18.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.497 | 18.497 | 18.497 | 0.0 | 98.79 Neigh | 0.013238 | 0.013238 | 0.013238 | 0.0 | 0.07 Comm | 0.043464 | 0.043464 | 0.043464 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543462 ave 543462 max 543462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543462 Ave neighs/atom = 135.865 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231919788676, Press = 0.615240682078807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1808000 -9118.8452 -9118.8452 -9282.6871 -9282.6871 316.96322 316.96322 96510.96 96510.96 1911.8448 1911.8448 1809000 -9118.9803 -9118.9803 -9280.6107 -9280.6107 312.68492 312.68492 96607.753 96607.753 -328.21075 -328.21075 Loop time of 18.5742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.160 hours/ns, 53.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 98.79 Neigh | 0.013129 | 0.013129 | 0.013129 | 0.0 | 0.07 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542690 ave 542690 max 542690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542690 Ave neighs/atom = 135.673 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231432939713, Press = 0.58547704008328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1809000 -9118.9803 -9118.9803 -9280.6107 -9280.6107 312.68492 312.68492 96607.753 96607.753 -328.21075 -328.21075 1810000 -9125.8822 -9125.8822 -9281.5918 -9281.5918 301.23086 301.23086 96504.909 96504.909 -1443.6695 -1443.6695 Loop time of 18.5039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.292 | 18.292 | 18.292 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.81 Other | | 0.01875 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542476 ave 542476 max 542476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542476 Ave neighs/atom = 135.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23126514725, Press = 0.593193773276528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1810000 -9125.8822 -9125.8822 -9281.5918 -9281.5918 301.23086 301.23086 96504.909 96504.909 -1443.6695 -1443.6695 1811000 -9123.3889 -9123.3889 -9285.804 -9285.804 314.20308 314.20308 96571.885 96571.885 -2456.4308 -2456.4308 Loop time of 19.2635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.351 hours/ns, 51.912 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043676 | 0.043676 | 0.043676 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.79 Other | | 0.01911 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543536 ave 543536 max 543536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543536 Ave neighs/atom = 135.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231697794221, Press = 0.592494965311817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1811000 -9123.3889 -9123.3889 -9285.804 -9285.804 314.20308 314.20308 96571.885 96571.885 -2456.4308 -2456.4308 1812000 -9119.3276 -9119.3276 -9282.9402 -9282.9402 316.51957 316.51957 96573.749 96573.749 915.12431 915.12431 Loop time of 18.2461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 98.75 Neigh | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.10 Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.81 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543474 ave 543474 max 543474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543474 Ave neighs/atom = 135.869 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231736610216, Press = 0.607548069626063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1812000 -9119.3276 -9119.3276 -9282.9402 -9282.9402 316.51957 316.51957 96573.749 96573.749 915.12431 915.12431 1813000 -9120.263 -9120.263 -9281.9183 -9281.9183 312.73303 312.73303 96581.423 96581.423 -390.07152 -390.07152 Loop time of 18.8323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.619 | 18.619 | 18.619 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043419 | 0.043419 | 0.043419 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543062 ave 543062 max 543062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543062 Ave neighs/atom = 135.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233157439022, Press = 0.601019021477123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1813000 -9120.263 -9120.263 -9281.9183 -9281.9183 312.73303 312.73303 96581.423 96581.423 -390.07152 -390.07152 1814000 -9123.4123 -9123.4123 -9286.4781 -9286.4781 315.462 315.462 96539.387 96539.387 1546.8066 1546.8066 Loop time of 17.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.927 ns/day, 4.871 hours/ns, 57.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 98.72 Neigh | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.10 Comm | 0.041839 | 0.041839 | 0.041839 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 0.84 Other | | 0.018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543252 ave 543252 max 543252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543252 Ave neighs/atom = 135.813 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.233042071823, Press = 0.593025479104494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1814000 -9123.4123 -9123.4123 -9286.4781 -9286.4781 315.462 315.462 96539.387 96539.387 1546.8066 1546.8066 1815000 -9121.3585 -9121.3585 -9286.3963 -9286.3963 319.27688 319.27688 96611.175 96611.175 -1234.0768 -1234.0768 Loop time of 18.4688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.678 ns/day, 5.130 hours/ns, 54.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042874 | 0.042874 | 0.042874 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15022 | 0.15022 | 0.15022 | 0.0 | 0.81 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543064 ave 543064 max 543064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543064 Ave neighs/atom = 135.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233272037222, Press = 0.602382067966444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1815000 -9121.3585 -9121.3585 -9286.3963 -9286.3963 319.27688 319.27688 96611.175 96611.175 -1234.0768 -1234.0768 1816000 -9127.9672 -9127.9672 -9291.0403 -9291.0403 315.47604 315.47604 96587.344 96587.344 -354.33409 -354.33409 Loop time of 18.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042728 | 0.042728 | 0.042728 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542694 ave 542694 max 542694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542694 Ave neighs/atom = 135.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.232242426439, Press = 0.587725818410435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1816000 -9127.9672 -9127.9672 -9291.0403 -9291.0403 315.47604 315.47604 96587.344 96587.344 -354.33409 -354.33409 1817000 -9118.5624 -9118.5624 -9282.5745 -9282.5745 317.29252 317.29252 96528.841 96528.841 -1763.8352 -1763.8352 Loop time of 17.9329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.712 | 17.712 | 17.712 | 0.0 | 98.77 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.07 Comm | 0.042133 | 0.042133 | 0.042133 | 0.0 | 0.23 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.82 Other | | 0.01817 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542992 ave 542992 max 542992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542992 Ave neighs/atom = 135.748 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231698524901, Press = 0.582580234316979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1817000 -9118.5624 -9118.5624 -9282.5745 -9282.5745 317.29252 317.29252 96528.841 96528.841 -1763.8352 -1763.8352 1818000 -9118.7385 -9118.7385 -9282.6056 -9282.6056 317.01207 317.01207 96620.698 96620.698 67.614075 67.614075 Loop time of 18.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.222 | 18.222 | 18.222 | 0.0 | 98.79 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 0.07 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542990 ave 542990 max 542990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542990 Ave neighs/atom = 135.748 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231962080878, Press = 0.588849676360024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1818000 -9118.7385 -9118.7385 -9282.6056 -9282.6056 317.01207 317.01207 96620.698 96620.698 67.614075 67.614075 1819000 -9125.0246 -9125.0246 -9287.7593 -9287.7593 314.82125 314.82125 96552.611 96552.611 -350.67012 -350.67012 Loop time of 18.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.565 ns/day, 5.257 hours/ns, 52.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542584 ave 542584 max 542584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542584 Ave neighs/atom = 135.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231534297088, Press = 0.602908416074136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1819000 -9125.0246 -9125.0246 -9287.7593 -9287.7593 314.82125 314.82125 96552.611 96552.611 -350.67012 -350.67012 1820000 -9121.9868 -9121.9868 -9282.7692 -9282.7692 311.04442 311.04442 96577.304 96577.304 -2093.8388 -2093.8388 Loop time of 18.8049 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.224 hours/ns, 53.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043579 | 0.043579 | 0.043579 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.80 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7053 ave 7053 max 7053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543176 ave 543176 max 543176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543176 Ave neighs/atom = 135.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.230965323551, Press = 0.600832332890761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1820000 -9121.9868 -9121.9868 -9282.7692 -9282.7692 311.04442 311.04442 96577.304 96577.304 -2093.8388 -2093.8388 1821000 -9121.2486 -9121.2486 -9285.8529 -9285.8529 318.43808 318.43808 96552.721 96552.721 1088.2475 1088.2475 Loop time of 18.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.177 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.901 | 17.901 | 17.901 | 0.0 | 98.77 Neigh | 0.012981 | 0.012981 | 0.012981 | 0.0 | 0.07 Comm | 0.042473 | 0.042473 | 0.042473 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543180 ave 543180 max 543180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543180 Ave neighs/atom = 135.795 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229916224679, Press = 0.616945340083178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1821000 -9121.2486 -9121.2486 -9285.8529 -9285.8529 318.43808 318.43808 96552.721 96552.721 1088.2475 1088.2475 1822000 -9127.0431 -9127.0431 -9286.2052 -9286.2052 307.90982 307.90982 96544.041 96544.041 1979.9662 1979.9662 Loop time of 18.8033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.59 | 18.59 | 18.59 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.80 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543168 ave 543168 max 543168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543168 Ave neighs/atom = 135.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229317320556, Press = 0.595207750809735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1822000 -9127.0431 -9127.0431 -9286.2052 -9286.2052 307.90982 307.90982 96544.041 96544.041 1979.9662 1979.9662 1823000 -9122.4751 -9122.4751 -9288.6524 -9288.6524 321.48117 321.48117 96451.812 96451.812 1652.4148 1652.4148 Loop time of 18.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.515 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.81 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542752 ave 542752 max 542752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542752 Ave neighs/atom = 135.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.229283118242, Press = 0.598152230746164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1823000 -9122.4751 -9122.4751 -9288.6524 -9288.6524 321.48117 321.48117 96451.812 96451.812 1652.4148 1652.4148 1824000 -9122.9135 -9122.9135 -9283.159 -9283.159 310.00562 310.00562 96501.585 96501.585 1728.1348 1728.1348 Loop time of 18.6689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.628 ns/day, 5.186 hours/ns, 53.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.443 | 18.443 | 18.443 | 0.0 | 98.79 Neigh | 0.013272 | 0.013272 | 0.013272 | 0.0 | 0.07 Comm | 0.043407 | 0.043407 | 0.043407 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542418 ave 542418 max 542418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542418 Ave neighs/atom = 135.605 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228137440169, Press = 0.594548728463796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1824000 -9122.9135 -9122.9135 -9283.159 -9283.159 310.00562 310.00562 96501.585 96501.585 1728.1348 1728.1348 1825000 -9124.4345 -9124.4345 -9286.8324 -9286.8324 314.16986 314.16986 96573.917 96573.917 1102.6259 1102.6259 Loop time of 18.7571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.210 hours/ns, 53.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.525 | 18.525 | 18.525 | 0.0 | 98.76 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.10 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542750 ave 542750 max 542750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542750 Ave neighs/atom = 135.688 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228190107567, Press = 0.596507216504197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1825000 -9124.4345 -9124.4345 -9286.8324 -9286.8324 314.16986 314.16986 96573.917 96573.917 1102.6259 1102.6259 1826000 -9123.033 -9123.033 -9286.6544 -9286.6544 316.53666 316.53666 96605.247 96605.247 -44.029775 -44.029775 Loop time of 18.4066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.194 | 18.194 | 18.194 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042885 | 0.042885 | 0.042885 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.82 Other | | 0.01857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543032 ave 543032 max 543032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543032 Ave neighs/atom = 135.758 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227388721291, Press = 0.614550790619032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1826000 -9123.033 -9123.033 -9286.6544 -9286.6544 316.53666 316.53666 96605.247 96605.247 -44.029775 -44.029775 1827000 -9125.1917 -9125.1917 -9283.707 -9283.707 306.65866 306.65866 96544.799 96544.799 806.58458 806.58458 Loop time of 18.568 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.355 | 18.355 | 18.355 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043315 | 0.043315 | 0.043315 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.81 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7034 ave 7034 max 7034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542774 ave 542774 max 542774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542774 Ave neighs/atom = 135.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.227892024429, Press = 0.601518724666119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1827000 -9125.1917 -9125.1917 -9283.707 -9283.707 306.65866 306.65866 96544.799 96544.799 806.58458 806.58458 1828000 -9128.4388 -9128.4388 -9288.8792 -9288.8792 310.38281 310.38281 96621.973 96621.973 53.975431 53.975431 Loop time of 17.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.560 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.772 | 17.772 | 17.772 | 0.0 | 98.74 Neigh | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.10 Comm | 0.042363 | 0.042363 | 0.042363 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.82 Other | | 0.01828 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542940 ave 542940 max 542940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542940 Ave neighs/atom = 135.735 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227908711806, Press = 0.601294800069102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1828000 -9128.4388 -9128.4388 -9288.8792 -9288.8792 310.38281 310.38281 96621.973 96621.973 53.975431 53.975431 1829000 -9123.0428 -9123.0428 -9287.3009 -9287.3009 317.76838 317.76838 96622.18 96622.18 -1302.9302 -1302.9302 Loop time of 18.6207 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.704 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043119 | 0.043119 | 0.043119 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.80 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7033 ave 7033 max 7033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542746 ave 542746 max 542746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542746 Ave neighs/atom = 135.686 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.227447641617, Press = 0.592834462087086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1829000 -9123.0428 -9123.0428 -9287.3009 -9287.3009 317.76838 317.76838 96622.18 96622.18 -1302.9302 -1302.9302 1830000 -9128.1228 -9128.1228 -9289.572 -9289.572 312.33438 312.33438 96661.728 96661.728 509.04393 509.04393 Loop time of 19.1287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.277 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043701 | 0.043701 | 0.043701 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.80 Other | | 0.01909 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542572 ave 542572 max 542572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542572 Ave neighs/atom = 135.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226376930974, Press = 0.592351932102874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1830000 -9128.1228 -9128.1228 -9289.572 -9289.572 312.33438 312.33438 96661.728 96661.728 509.04393 509.04393 1831000 -9128.5597 -9128.5597 -9290.6028 -9290.6028 313.48349 313.48349 96540.331 96540.331 1572.963 1572.963 Loop time of 18.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.14 | 18.14 | 18.14 | 0.0 | 98.78 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 0.07 Comm | 0.04294 | 0.04294 | 0.04294 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542428 ave 542428 max 542428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542428 Ave neighs/atom = 135.607 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226537003205, Press = 0.597089198725638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1831000 -9128.5597 -9128.5597 -9290.6028 -9290.6028 313.48349 313.48349 96540.331 96540.331 1572.963 1572.963 1832000 -9125.1316 -9125.1316 -9290.4502 -9290.4502 319.81993 319.81993 96612.575 96612.575 -3354.2021 -3354.2021 Loop time of 18.7601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.606 ns/day, 5.211 hours/ns, 53.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.547 | 18.547 | 18.547 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043414 | 0.043414 | 0.043414 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543254 ave 543254 max 543254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543254 Ave neighs/atom = 135.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22643138332, Press = 0.601897693255711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1832000 -9125.1316 -9125.1316 -9290.4502 -9290.4502 319.81993 319.81993 96612.575 96612.575 -3354.2021 -3354.2021 1833000 -9127.0902 -9127.0902 -9289.3933 -9289.3933 313.98646 313.98646 96622.716 96622.716 -594.01997 -594.01997 Loop time of 17.8236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.616 | 17.616 | 17.616 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042071 | 0.042071 | 0.042071 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 0.83 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542742 ave 542742 max 542742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542742 Ave neighs/atom = 135.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.225943044795, Press = 0.593032324484189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1833000 -9127.0902 -9127.0902 -9289.3933 -9289.3933 313.98646 313.98646 96622.716 96622.716 -594.01997 -594.01997 1834000 -9129.2409 -9129.2409 -9291.6581 -9291.6581 314.20704 314.20704 96650.735 96650.735 1813.3476 1813.3476 Loop time of 18.6303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042924 | 0.042924 | 0.042924 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542680 ave 542680 max 542680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542680 Ave neighs/atom = 135.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225045853325, Press = 0.595505830624703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1834000 -9129.2409 -9129.2409 -9291.6581 -9291.6581 314.20704 314.20704 96650.735 96650.735 1813.3476 1813.3476 1835000 -9127.2189 -9127.2189 -9287.7616 -9287.7616 310.58077 310.58077 96578.126 96578.126 1063.5703 1063.5703 Loop time of 19.327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044272 | 0.044272 | 0.044272 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.79 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542500 ave 542500 max 542500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542500 Ave neighs/atom = 135.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225554292035, Press = 0.584436592274887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1835000 -9127.2189 -9127.2189 -9287.7616 -9287.7616 310.58077 310.58077 96578.126 96578.126 1063.5703 1063.5703 1836000 -9132.0666 -9132.0666 -9293.282 -9293.282 311.88219 311.88219 96541.07 96541.07 -1885.8437 -1885.8437 Loop time of 18.7225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.201 hours/ns, 53.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.491 | 18.491 | 18.491 | 0.0 | 98.76 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 0.10 Comm | 0.043228 | 0.043228 | 0.043228 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542936 ave 542936 max 542936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542936 Ave neighs/atom = 135.734 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224992815106, Press = 0.587659610845411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1836000 -9132.0666 -9132.0666 -9293.282 -9293.282 311.88219 311.88219 96541.07 96541.07 -1885.8437 -1885.8437 1837000 -9126.1515 -9126.1515 -9287.8612 -9287.8612 312.83841 312.83841 96548.52 96548.52 1631.6622 1631.6622 Loop time of 18.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.656 ns/day, 5.155 hours/ns, 53.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.345 | 18.345 | 18.345 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543368 ave 543368 max 543368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543368 Ave neighs/atom = 135.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224072366181, Press = 0.600005634666466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1837000 -9126.1515 -9126.1515 -9287.8612 -9287.8612 312.83841 312.83841 96548.52 96548.52 1631.6622 1631.6622 1838000 -9129.4743 -9129.4743 -9291.1294 -9291.1294 312.73257 312.73257 96542.784 96542.784 -1320.6412 -1320.6412 Loop time of 18.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 98.78 Neigh | 0.01252 | 0.01252 | 0.01252 | 0.0 | 0.07 Comm | 0.043003 | 0.043003 | 0.043003 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.81 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7041 ave 7041 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542642 ave 542642 max 542642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542642 Ave neighs/atom = 135.661 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223943888325, Press = 0.588951323657591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1838000 -9129.4743 -9129.4743 -9291.1294 -9291.1294 312.73257 312.73257 96542.784 96542.784 -1320.6412 -1320.6412 1839000 -9126.2024 -9126.2024 -9288.7325 -9288.7325 314.42564 314.42564 96563.901 96563.901 3152.5587 3152.5587 Loop time of 18.3456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.096 hours/ns, 54.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.135 | 18.135 | 18.135 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7054 ave 7054 max 7054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543106 ave 543106 max 543106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543106 Ave neighs/atom = 135.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224993388411, Press = 0.58914228289783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1839000 -9126.2024 -9126.2024 -9288.7325 -9288.7325 314.42564 314.42564 96563.901 96563.901 3152.5587 3152.5587 1840000 -9134.4638 -9134.4638 -9291.9099 -9291.9099 304.59009 304.59009 96604.926 96604.926 30.718194 30.718194 Loop time of 19.8297 on 1 procs for 1000 steps with 4000 atoms Performance: 4.357 ns/day, 5.508 hours/ns, 50.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044374 | 0.044374 | 0.044374 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.78 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543158 ave 543158 max 543158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543158 Ave neighs/atom = 135.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224318070425, Press = 0.590029767820771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1840000 -9134.4638 -9134.4638 -9291.9099 -9291.9099 304.59009 304.59009 96604.926 96604.926 30.718194 30.718194 1841000 -9127.3157 -9127.3157 -9290.697 -9290.697 316.07218 316.07218 96663.62 96663.62 -468.69357 -468.69357 Loop time of 18.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.07 | 18.07 | 18.07 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042761 | 0.042761 | 0.042761 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.82 Other | | 0.01863 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542970 ave 542970 max 542970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542970 Ave neighs/atom = 135.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223465235847, Press = 0.600393913938288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1841000 -9127.3157 -9127.3157 -9290.697 -9290.697 316.07218 316.07218 96663.62 96663.62 -468.69357 -468.69357 1842000 -9128.653 -9128.653 -9289.4706 -9289.4706 311.11251 311.11251 96693.904 96693.904 -2474.8834 -2474.8834 Loop time of 18.2419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.736 ns/day, 5.067 hours/ns, 54.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 98.76 Neigh | 0.015139 | 0.015139 | 0.015139 | 0.0 | 0.08 Comm | 0.042587 | 0.042587 | 0.042587 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.82 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7046 ave 7046 max 7046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542522 ave 542522 max 542522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542522 Ave neighs/atom = 135.631 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222777035153, Press = 0.600612604695556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1842000 -9128.653 -9128.653 -9289.4706 -9289.4706 311.11251 311.11251 96693.904 96693.904 -2474.8834 -2474.8834 1843000 -9131.7296 -9131.7296 -9292.2553 -9292.2553 310.54784 310.54784 96700.403 96700.403 -1227.1967 -1227.1967 Loop time of 19.1688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.937 | 18.937 | 18.937 | 0.0 | 98.79 Neigh | 0.016211 | 0.016211 | 0.016211 | 0.0 | 0.08 Comm | 0.043982 | 0.043982 | 0.043982 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1526 | 0.1526 | 0.1526 | 0.0 | 0.80 Other | | 0.01901 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7043 ave 7043 max 7043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542488 ave 542488 max 542488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542488 Ave neighs/atom = 135.622 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221914705475, Press = 0.592103985896789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1843000 -9131.7296 -9131.7296 -9292.2553 -9292.2553 310.54784 310.54784 96700.403 96700.403 -1227.1967 -1227.1967 1844000 -9134.4778 -9134.4778 -9293.6876 -9293.6876 308.00216 308.00216 96694.83 96694.83 1324.8863 1324.8863 Loop time of 18.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042513 | 0.042513 | 0.042513 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14778 | 0.14778 | 0.14778 | 0.0 | 0.82 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542280 ave 542280 max 542280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542280 Ave neighs/atom = 135.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221935216423, Press = 0.579828134723262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1844000 -9134.4778 -9134.4778 -9293.6876 -9293.6876 308.00216 308.00216 96694.83 96694.83 1324.8863 1324.8863 1845000 -9128.2391 -9128.2391 -9288.8844 -9288.8844 310.77923 310.77923 96769.681 96769.681 -972.91051 -972.91051 Loop time of 18.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.422 | 18.422 | 18.422 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043053 | 0.043053 | 0.043053 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542488 ave 542488 max 542488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542488 Ave neighs/atom = 135.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221036268909, Press = 0.59389182610667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1845000 -9128.2391 -9128.2391 -9288.8844 -9288.8844 310.77923 310.77923 96769.681 96769.681 -972.91051 -972.91051 1846000 -9132.555 -9132.555 -9290.912 -9290.912 306.35229 306.35229 96811.746 96811.746 -279.71161 -279.71161 Loop time of 19.2658 on 1 procs for 1000 steps with 4000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.05 | 19.05 | 19.05 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043661 | 0.043661 | 0.043661 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.79 Other | | 0.01926 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541846 ave 541846 max 541846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541846 Ave neighs/atom = 135.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220400201763, Press = 0.576346842921679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1846000 -9132.555 -9132.555 -9290.912 -9290.912 306.35229 306.35229 96811.746 96811.746 -279.71161 -279.71161 1847000 -9129.1948 -9129.1948 -9293.7659 -9293.7659 318.374 318.374 96685.005 96685.005 2870.952 2870.952 Loop time of 17.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.782 | 17.782 | 17.782 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04276 | 0.04276 | 0.04276 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.83 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541518 ave 541518 max 541518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541518 Ave neighs/atom = 135.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219438793049, Press = 0.601324740678458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1847000 -9129.1948 -9129.1948 -9293.7659 -9293.7659 318.374 318.374 96685.005 96685.005 2870.952 2870.952 1848000 -9133.8568 -9133.8568 -9295.8056 -9295.8056 313.30101 313.30101 96708.545 96708.545 3198.5016 3198.5016 Loop time of 17.887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.830 ns/day, 4.969 hours/ns, 55.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.666 | 17.666 | 17.666 | 0.0 | 98.77 Neigh | 0.013193 | 0.013193 | 0.013193 | 0.0 | 0.07 Comm | 0.042002 | 0.042002 | 0.042002 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.82 Other | | 0.01821 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7031 ave 7031 max 7031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541526 ave 541526 max 541526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541526 Ave neighs/atom = 135.381 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219840508037, Press = 0.578727688081863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1848000 -9133.8568 -9133.8568 -9295.8056 -9295.8056 313.30101 313.30101 96708.545 96708.545 3198.5016 3198.5016 1849000 -9125.7403 -9125.7403 -9290.8101 -9290.8101 319.33881 319.33881 96758.438 96758.438 1090.7256 1090.7256 Loop time of 18.7239 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043299 | 0.043299 | 0.043299 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7042 ave 7042 max 7042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542380 ave 542380 max 542380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542380 Ave neighs/atom = 135.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220891130928, Press = 0.590847283116675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1849000 -9125.7403 -9125.7403 -9290.8101 -9290.8101 319.33881 319.33881 96758.438 96758.438 1090.7256 1090.7256 1850000 -9133.6306 -9133.6306 -9294.3932 -9294.3932 311.00609 311.00609 96727.794 96727.794 -469.06717 -469.06717 Loop time of 18.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 4.692 ns/day, 5.115 hours/ns, 54.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 98.79 Neigh | 0.013123 | 0.013123 | 0.013123 | 0.0 | 0.07 Comm | 0.042753 | 0.042753 | 0.042753 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542028 ave 542028 max 542028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542028 Ave neighs/atom = 135.507 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22137969425, Press = 0.582902708731264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1850000 -9133.6306 -9133.6306 -9294.3932 -9294.3932 311.00609 311.00609 96727.794 96727.794 -469.06717 -469.06717 1851000 -9133.4499 -9133.4499 -9297.7283 -9297.7283 317.80778 317.80778 96765.026 96765.026 -1444.0485 -1444.0485 Loop time of 18.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.556 | 18.556 | 18.556 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043165 | 0.043165 | 0.043165 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 0.81 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542208 ave 542208 max 542208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542208 Ave neighs/atom = 135.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221889392634, Press = 0.574828575689783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1851000 -9133.4499 -9133.4499 -9297.7283 -9297.7283 317.80778 317.80778 96765.026 96765.026 -1444.0485 -1444.0485 1852000 -9132.766 -9132.766 -9296.9329 -9296.9329 317.59189 317.59189 96759.454 96759.454 -2418.8377 -2418.8377 Loop time of 19.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.973 | 18.973 | 18.973 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043985 | 0.043985 | 0.043985 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 0.80 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542034 ave 542034 max 542034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542034 Ave neighs/atom = 135.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222534391741, Press = 0.577218126319017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1852000 -9132.766 -9132.766 -9296.9329 -9296.9329 317.59189 317.59189 96759.454 96759.454 -2418.8377 -2418.8377 1853000 -9133.2463 -9133.2463 -9295.0761 -9295.0761 313.07074 313.07074 96712.727 96712.727 3025.6846 3025.6846 Loop time of 19.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.470 ns/day, 5.369 hours/ns, 51.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.112 | 19.112 | 19.112 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542074 ave 542074 max 542074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542074 Ave neighs/atom = 135.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222563953828, Press = 0.58542545389024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1853000 -9133.2463 -9133.2463 -9295.0761 -9295.0761 313.07074 313.07074 96712.727 96712.727 3025.6846 3025.6846 1854000 -9133.7009 -9133.7009 -9295.1454 -9295.1454 312.3252 312.3252 96818.068 96818.068 -406.53058 -406.53058 Loop time of 19.1632 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 98.79 Neigh | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.09 Comm | 0.043916 | 0.043916 | 0.043916 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.79 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 542392 ave 542392 max 542392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542392 Ave neighs/atom = 135.598 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222393688861, Press = 0.583632150720802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1854000 -9133.7009 -9133.7009 -9295.1454 -9295.1454 312.3252 312.3252 96818.068 96818.068 -406.53058 -406.53058 1855000 -9129.7637 -9129.7637 -9292.2416 -9292.2416 314.32451 314.32451 96789.555 96789.555 -1271.6695 -1271.6695 Loop time of 18.914 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.871 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.701 | 18.701 | 18.701 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541834 ave 541834 max 541834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541834 Ave neighs/atom = 135.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223731064254, Press = 0.58652885574379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1855000 -9129.7637 -9129.7637 -9292.2416 -9292.2416 314.32451 314.32451 96789.555 96789.555 -1271.6695 -1271.6695 1856000 -9134.7732 -9134.7732 -9296.4951 -9296.4951 312.86208 312.86208 96826.973 96826.973 266.84727 266.84727 Loop time of 17.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.928 ns/day, 4.870 hours/ns, 57.041 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.311 | 17.311 | 17.311 | 0.0 | 98.75 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.08 Comm | 0.041886 | 0.041886 | 0.041886 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.84 Other | | 0.01826 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541642 ave 541642 max 541642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541642 Ave neighs/atom = 135.411 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22379906338, Press = 0.588037654561149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1856000 -9134.7732 -9134.7732 -9296.4951 -9296.4951 312.86208 312.86208 96826.973 96826.973 266.84727 266.84727 1857000 -9133.3461 -9133.3461 -9296.5056 -9296.5056 315.643 315.643 96872.666 96872.666 -1436.8378 -1436.8378 Loop time of 18.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.696 | 18.696 | 18.696 | 0.0 | 98.77 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 0.10 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.80 Other | | 0.0188 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541352 ave 541352 max 541352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541352 Ave neighs/atom = 135.338 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.223273059258, Press = 0.57760204746803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1857000 -9133.3461 -9133.3461 -9296.5056 -9296.5056 315.643 315.643 96872.666 96872.666 -1436.8378 -1436.8378 1858000 -9141.003 -9141.003 -9300.8694 -9300.8694 309.2723 309.2723 96879.133 96879.133 -2348.3762 -2348.3762 Loop time of 18.6756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.546 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.446 | 18.446 | 18.446 | 0.0 | 98.77 Neigh | 0.018491 | 0.018491 | 0.018491 | 0.0 | 0.10 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14996 | 0.14996 | 0.14996 | 0.0 | 0.80 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541756 ave 541756 max 541756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541756 Ave neighs/atom = 135.439 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222482859732, Press = 0.599703394629275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1858000 -9141.003 -9141.003 -9300.8694 -9300.8694 309.2723 309.2723 96879.133 96879.133 -2348.3762 -2348.3762 1859000 -9136.5278 -9136.5278 -9301.6754 -9301.6754 319.48912 319.48912 96858.098 96858.098 615.97199 615.97199 Loop time of 18.1728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.754 ns/day, 5.048 hours/ns, 55.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042779 | 0.042779 | 0.042779 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.82 Other | | 0.01852 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541320 ave 541320 max 541320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541320 Ave neighs/atom = 135.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222253982649, Press = 0.592522845140382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1859000 -9136.5278 -9136.5278 -9301.6754 -9301.6754 319.48912 319.48912 96858.098 96858.098 615.97199 615.97199 1860000 -9139.3697 -9139.3697 -9301.4263 -9301.4263 313.50946 313.50946 96764.887 96764.887 4348.8532 4348.8532 Loop time of 18.503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.140 hours/ns, 54.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.292 | 18.292 | 18.292 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042764 | 0.042764 | 0.042764 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541666 ave 541666 max 541666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541666 Ave neighs/atom = 135.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222043300639, Press = 0.582652187414411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1860000 -9139.3697 -9139.3697 -9301.4263 -9301.4263 313.50946 313.50946 96764.887 96764.887 4348.8532 4348.8532 1861000 -9137.3292 -9137.3292 -9301.3915 -9301.3915 317.38968 317.38968 96831.264 96831.264 -1143.1786 -1143.1786 Loop time of 18.5707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 98.76 Neigh | 0.018335 | 0.018335 | 0.018335 | 0.0 | 0.10 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541064 ave 541064 max 541064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541064 Ave neighs/atom = 135.266 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222353640718, Press = 0.576216972961885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1861000 -9137.3292 -9137.3292 -9301.3915 -9301.3915 317.38968 317.38968 96831.264 96831.264 -1143.1786 -1143.1786 1862000 -9142.8656 -9142.8656 -9302.4877 -9302.4877 308.79994 308.79994 96851.014 96851.014 -141.23899 -141.23899 Loop time of 18.5762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.81 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541624 ave 541624 max 541624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541624 Ave neighs/atom = 135.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221305526492, Press = 0.589544339188699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1862000 -9142.8656 -9142.8656 -9302.4877 -9302.4877 308.79994 308.79994 96851.014 96851.014 -141.23899 -141.23899 1863000 -9140.5283 -9140.5283 -9303.7713 -9303.7713 315.80463 315.80463 96879.356 96879.356 1930.6393 1930.6393 Loop time of 18.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.243 hours/ns, 52.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 98.80 Neigh | 0.013141 | 0.013141 | 0.013141 | 0.0 | 0.07 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541200 ave 541200 max 541200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541200 Ave neighs/atom = 135.3 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221374570656, Press = 0.600982345721328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1863000 -9140.5283 -9140.5283 -9303.7713 -9303.7713 315.80463 315.80463 96879.356 96879.356 1930.6393 1930.6393 1864000 -9142.5878 -9142.5878 -9302.036 -9302.036 308.46339 308.46339 96867.077 96867.077 -245.58798 -245.58798 Loop time of 18.9615 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.267 hours/ns, 52.739 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.729 | 18.729 | 18.729 | 0.0 | 98.77 Neigh | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.10 Comm | 0.043597 | 0.043597 | 0.043597 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.80 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541180 ave 541180 max 541180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541180 Ave neighs/atom = 135.295 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222203404003, Press = 0.592985384397795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1864000 -9142.5878 -9142.5878 -9302.036 -9302.036 308.46339 308.46339 96867.077 96867.077 -245.58798 -245.58798 1865000 -9138.779 -9138.779 -9298.4294 -9298.4294 308.85462 308.85462 96972.676 96972.676 -2571.5376 -2571.5376 Loop time of 18.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043538 | 0.043538 | 0.043538 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541294 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.22200054546, Press = 0.586520988720767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1865000 -9138.779 -9138.779 -9298.4294 -9298.4294 308.85462 308.85462 96972.676 96972.676 -2571.5376 -2571.5376 1866000 -9138.425 -9138.425 -9302.3761 -9302.3761 317.1746 317.1746 96895.472 96895.472 -1939.0587 -1939.0587 Loop time of 18.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.639 | 18.639 | 18.639 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043379 | 0.043379 | 0.043379 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.80 Other | | 0.01891 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540796 ave 540796 max 540796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540796 Ave neighs/atom = 135.199 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221829244389, Press = 0.584585923334542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1866000 -9138.425 -9138.425 -9302.3761 -9302.3761 317.1746 317.1746 96895.472 96895.472 -1939.0587 -1939.0587 1867000 -9140.516 -9140.516 -9303.3635 -9303.3635 315.03949 315.03949 96892.755 96892.755 378.42517 378.42517 Loop time of 18.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042849 | 0.042849 | 0.042849 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540974 ave 540974 max 540974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540974 Ave neighs/atom = 135.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221360674957, Press = 0.59403016153464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1867000 -9140.516 -9140.516 -9303.3635 -9303.3635 315.03949 315.03949 96892.755 96892.755 378.42517 378.42517 1868000 -9143.7543 -9143.7543 -9306.001 -9306.001 313.87717 313.87717 96930.519 96930.519 2423.0909 2423.0909 Loop time of 18.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 98.76 Neigh | 0.018818 | 0.018818 | 0.018818 | 0.0 | 0.10 Comm | 0.043204 | 0.043204 | 0.043204 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.81 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541080 ave 541080 max 541080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541080 Ave neighs/atom = 135.27 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221612585358, Press = 0.596587167302086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1868000 -9143.7543 -9143.7543 -9306.001 -9306.001 313.87717 313.87717 96930.519 96930.519 2423.0909 2423.0909 1869000 -9140.2233 -9140.2233 -9303.5093 -9303.5093 315.88781 315.88781 96891.961 96891.961 1096.8227 1096.8227 Loop time of 18.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.117 | 18.117 | 18.117 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042775 | 0.042775 | 0.042775 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.81 Other | | 0.01851 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540790 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221727542229, Press = 0.573092787213386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1869000 -9140.2233 -9140.2233 -9303.5093 -9303.5093 315.88781 315.88781 96891.961 96891.961 1096.8227 1096.8227 1870000 -9143.2936 -9143.2936 -9305.3042 -9305.3042 313.42045 313.42045 96855.755 96855.755 226.36863 226.36863 Loop time of 18.5742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.160 hours/ns, 53.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.362 | 18.362 | 18.362 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043172 | 0.043172 | 0.043172 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.81 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540886 ave 540886 max 540886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540886 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.221063607812, Press = 0.580841856002481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1870000 -9143.2936 -9143.2936 -9305.3042 -9305.3042 313.42045 313.42045 96855.755 96855.755 226.36863 226.36863 1871000 -9148.9183 -9148.9183 -9309.2052 -9309.2052 310.08594 310.08594 96869.926 96869.926 790.44244 790.44244 Loop time of 18.8061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.579 | 18.579 | 18.579 | 0.0 | 98.79 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 0.07 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.80 Other | | 0.01871 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541538 ave 541538 max 541538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541538 Ave neighs/atom = 135.385 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.2208348814, Press = 0.578427135013043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1871000 -9148.9183 -9148.9183 -9309.2052 -9309.2052 310.08594 310.08594 96869.926 96869.926 790.44244 790.44244 1872000 -9142.8474 -9142.8474 -9303.3875 -9303.3875 310.57589 310.57589 96841.077 96841.077 -970.26187 -970.26187 Loop time of 18.3428 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.118 | 18.118 | 18.118 | 0.0 | 98.78 Neigh | 0.013064 | 0.013064 | 0.013064 | 0.0 | 0.07 Comm | 0.043455 | 0.043455 | 0.043455 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.81 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541362 ave 541362 max 541362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541362 Ave neighs/atom = 135.34 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220512697634, Press = 0.581508773173431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1872000 -9142.8474 -9142.8474 -9303.3875 -9303.3875 310.57589 310.57589 96841.077 96841.077 -970.26187 -970.26187 1873000 -9145.2816 -9145.2816 -9305.4005 -9305.4005 309.76103 309.76103 96857.353 96857.353 -1902.7873 -1902.7873 Loop time of 17.607 on 1 procs for 1000 steps with 4000 atoms Performance: 4.907 ns/day, 4.891 hours/ns, 56.796 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.401 | 17.401 | 17.401 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041935 | 0.041935 | 0.041935 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1464 | 0.1464 | 0.1464 | 0.0 | 0.83 Other | | 0.0181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541480 ave 541480 max 541480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541480 Ave neighs/atom = 135.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219393155724, Press = 0.57270132090152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1873000 -9145.2816 -9145.2816 -9305.4005 -9305.4005 309.76103 309.76103 96857.353 96857.353 -1902.7873 -1902.7873 1874000 -9145.4076 -9145.4076 -9308.2883 -9308.2883 315.10372 315.10372 96823.124 96823.124 2889.5209 2889.5209 Loop time of 17.8803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.672 | 17.672 | 17.672 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.83 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541258 ave 541258 max 541258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541258 Ave neighs/atom = 135.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219307943704, Press = 0.587682892713616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1874000 -9145.4076 -9145.4076 -9308.2883 -9308.2883 315.10372 315.10372 96823.124 96823.124 2889.5209 2889.5209 1875000 -9143.603 -9143.603 -9304.3518 -9304.3518 310.97943 310.97943 96896.766 96896.766 -1445.35 -1445.35 Loop time of 17.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.71 | 17.71 | 17.71 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14777 | 0.14777 | 0.14777 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541616 ave 541616 max 541616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541616 Ave neighs/atom = 135.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.219253304599, Press = 0.579105803910927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1875000 -9143.603 -9143.603 -9304.3518 -9304.3518 310.97943 310.97943 96896.766 96896.766 -1445.35 -1445.35 1876000 -9144.5841 -9144.5841 -9307.737 -9307.737 315.63027 315.63027 96977.179 96977.179 -3284.2713 -3284.2713 Loop time of 19.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 98.79 Neigh | 0.018428 | 0.018428 | 0.018428 | 0.0 | 0.10 Comm | 0.044031 | 0.044031 | 0.044031 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15322 | 0.15322 | 0.15322 | 0.0 | 0.79 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7017 ave 7017 max 7017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541280 ave 541280 max 541280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541280 Ave neighs/atom = 135.32 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.21965346196, Press = 0.576703502217846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1876000 -9144.5841 -9144.5841 -9307.737 -9307.737 315.63027 315.63027 96977.179 96977.179 -3284.2713 -3284.2713 1877000 -9146.1153 -9146.1153 -9305.8111 -9305.8111 308.94229 308.94229 96825.248 96825.248 3515.2534 3515.2534 Loop time of 19.1557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.204 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.941 | 18.941 | 18.941 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.79 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540574 ave 540574 max 540574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540574 Ave neighs/atom = 135.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218558159625, Press = 0.565886673559821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1877000 -9146.1153 -9146.1153 -9305.8111 -9305.8111 308.94229 308.94229 96825.248 96825.248 3515.2534 3515.2534 1878000 -9147.2536 -9147.2536 -9306.7462 -9306.7462 308.54928 308.54928 97004.352 97004.352 -3884.4778 -3884.4778 Loop time of 18.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 98.78 Neigh | 0.013155 | 0.013155 | 0.013155 | 0.0 | 0.07 Comm | 0.042899 | 0.042899 | 0.042899 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.82 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540776 ave 540776 max 540776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540776 Ave neighs/atom = 135.194 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218191916727, Press = 0.5659652779067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1878000 -9147.2536 -9147.2536 -9306.7462 -9306.7462 308.54928 308.54928 97004.352 97004.352 -3884.4778 -3884.4778 1879000 -9140.2559 -9140.2559 -9303.8651 -9303.8651 316.51293 316.51293 96851.096 96851.096 2739.2938 2739.2938 Loop time of 18.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 4.685 ns/day, 5.123 hours/ns, 54.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.231 | 18.231 | 18.231 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042803 | 0.042803 | 0.042803 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540668 ave 540668 max 540668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540668 Ave neighs/atom = 135.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217449906265, Press = 0.5882720901467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1879000 -9140.2559 -9140.2559 -9303.8651 -9303.8651 316.51293 316.51293 96851.096 96851.096 2739.2938 2739.2938 1880000 -9148.2732 -9148.2732 -9311.1525 -9311.1525 315.10099 315.10099 96867.928 96867.928 -1404.0782 -1404.0782 Loop time of 18.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 4.695 ns/day, 5.112 hours/ns, 54.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042599 | 0.042599 | 0.042599 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.81 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541274 ave 541274 max 541274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541274 Ave neighs/atom = 135.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218240724496, Press = 0.561333475910598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1880000 -9148.2732 -9148.2732 -9311.1525 -9311.1525 315.10099 315.10099 96867.928 96867.928 -1404.0782 -1404.0782 1881000 -9144.6624 -9144.6624 -9307.5045 -9307.5045 315.02914 315.02914 96879.01 96879.01 578.98331 578.98331 Loop time of 18.573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.361 | 18.361 | 18.361 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.81 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541132 ave 541132 max 541132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541132 Ave neighs/atom = 135.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218402551, Press = 0.570161656257544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1881000 -9144.6624 -9144.6624 -9307.5045 -9307.5045 315.02914 315.02914 96879.01 96879.01 578.98331 578.98331 1882000 -9149.9035 -9149.9035 -9310.5085 -9310.5085 310.70141 310.70141 96904.484 96904.484 957.44392 957.44392 Loop time of 18.3239 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042769 | 0.042769 | 0.042769 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.81 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541340 ave 541340 max 541340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541340 Ave neighs/atom = 135.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21775200168, Press = 0.576963092929196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1882000 -9149.9035 -9149.9035 -9310.5085 -9310.5085 310.70141 310.70141 96904.484 96904.484 957.44392 957.44392 1883000 -9143.6898 -9143.6898 -9304.7217 -9304.7217 311.52713 311.52713 96859.913 96859.913 -1683.6921 -1683.6921 Loop time of 18.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.398 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.171 | 18.171 | 18.171 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.82 Other | | 0.01869 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540928 ave 540928 max 540928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540928 Ave neighs/atom = 135.232 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217222216761, Press = 0.569819243359823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1883000 -9143.6898 -9143.6898 -9304.7217 -9304.7217 311.52713 311.52713 96859.913 96859.913 -1683.6921 -1683.6921 1884000 -9139.7907 -9139.7907 -9303.8305 -9303.8305 317.3461 317.3461 96874.999 96874.999 -2721.98 -2721.98 Loop time of 19.1718 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.326 hours/ns, 52.160 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.954 | 18.954 | 18.954 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043766 | 0.043766 | 0.043766 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.81 Other | | 0.01903 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217212507759, Press = 0.570429619272407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1884000 -9139.7907 -9139.7907 -9303.8305 -9303.8305 317.3461 317.3461 96874.999 96874.999 -2721.98 -2721.98 1885000 -9146.0981 -9146.0981 -9305.6895 -9305.6895 308.74045 308.74045 96817.505 96817.505 2948.4833 2948.4833 Loop time of 19.0272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.80 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541252 ave 541252 max 541252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541252 Ave neighs/atom = 135.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217961704656, Press = 0.597117086786512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1885000 -9146.0981 -9146.0981 -9305.6895 -9305.6895 308.74045 308.74045 96817.505 96817.505 2948.4833 2948.4833 1886000 -9145.2067 -9145.2067 -9306.9387 -9306.9387 312.88141 312.88141 96927.126 96927.126 -257.87098 -257.87098 Loop time of 18.9643 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.733 | 18.733 | 18.733 | 0.0 | 98.78 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.10 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15114 | 0.15114 | 0.15114 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6986 ave 6986 max 6986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541276 ave 541276 max 541276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541276 Ave neighs/atom = 135.319 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218778370414, Press = 0.570703178463641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1886000 -9145.2067 -9145.2067 -9306.9387 -9306.9387 312.88141 312.88141 96927.126 96927.126 -257.87098 -257.87098 1887000 -9142.4955 -9142.4955 -9305.5342 -9305.5342 315.40931 315.40931 96869.992 96869.992 953.27094 953.27094 Loop time of 19.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 4.323 ns/day, 5.551 hours/ns, 50.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.751 | 19.751 | 19.751 | 0.0 | 98.83 Neigh | 0.013107 | 0.013107 | 0.013107 | 0.0 | 0.07 Comm | 0.044868 | 0.044868 | 0.044868 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.78 Other | | 0.01964 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540874 ave 540874 max 540874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540874 Ave neighs/atom = 135.219 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.218707691206, Press = 0.586345298735428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1887000 -9142.4955 -9142.4955 -9305.5342 -9305.5342 315.40931 315.40931 96869.992 96869.992 953.27094 953.27094 1888000 -9148.6552 -9148.6552 -9306.491 -9306.491 305.3441 305.3441 96902.492 96902.492 -895.61904 -895.61904 Loop time of 19.3352 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.719 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.119 | 19.119 | 19.119 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.15249 | 0.15249 | 0.15249 | 0.0 | 0.79 Other | | 0.01902 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541406 ave 541406 max 541406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541406 Ave neighs/atom = 135.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217864090476, Press = 0.589156447411874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1888000 -9148.6552 -9148.6552 -9306.491 -9306.491 305.3441 305.3441 96902.492 96902.492 -895.61904 -895.61904 1889000 -9144.6425 -9144.6425 -9306.7111 -9306.7111 313.53286 313.53286 96847.91 96847.91 -380.11985 -380.11985 Loop time of 18.5188 on 1 procs for 1000 steps with 4000 atoms Performance: 4.666 ns/day, 5.144 hours/ns, 53.999 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.81 Other | | 0.01868 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541050 ave 541050 max 541050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541050 Ave neighs/atom = 135.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217525341298, Press = 0.580358598180555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1889000 -9144.6425 -9144.6425 -9306.7111 -9306.7111 313.53286 313.53286 96847.91 96847.91 -380.11985 -380.11985 1890000 -9147.2039 -9147.2039 -9307.638 -9307.638 310.37071 310.37071 96917.062 96917.062 2543.0527 2543.0527 Loop time of 19.0619 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 98.70 Neigh | 0.034068 | 0.034068 | 0.034068 | 0.0 | 0.18 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15195 | 0.15195 | 0.15195 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6992 ave 6992 max 6992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540868 ave 540868 max 540868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540868 Ave neighs/atom = 135.217 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217620770007, Press = 0.567361211926696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1890000 -9147.2039 -9147.2039 -9307.638 -9307.638 310.37071 310.37071 96917.062 96917.062 2543.0527 2543.0527 1891000 -9142.3649 -9142.3649 -9305.3828 -9305.3828 315.36931 315.36931 96946.614 96946.614 -1970.086 -1970.086 Loop time of 18.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.233 hours/ns, 53.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.624 | 18.624 | 18.624 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043293 | 0.043293 | 0.043293 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540980 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217735303299, Press = 0.562461431928542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1891000 -9142.3649 -9142.3649 -9305.3828 -9305.3828 315.36931 315.36931 96946.614 96946.614 -1970.086 -1970.086 1892000 -9153.3204 -9153.3204 -9311.1241 -9311.1241 305.28189 305.28189 97005.741 97005.741 1962.0381 1962.0381 Loop time of 18.5014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.139 hours/ns, 54.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14938 | 0.14938 | 0.14938 | 0.0 | 0.81 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540514 ave 540514 max 540514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540514 Ave neighs/atom = 135.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217425895613, Press = 0.585672888962902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1892000 -9153.3204 -9153.3204 -9311.1241 -9311.1241 305.28189 305.28189 97005.741 97005.741 1962.0381 1962.0381 1893000 -9143.0711 -9143.0711 -9307.7437 -9307.7437 318.57027 318.57027 97076.596 97076.596 -1974.1915 -1974.1915 Loop time of 18.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.563 | 18.563 | 18.563 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043193 | 0.043193 | 0.043193 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6994 ave 6994 max 6994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540396 ave 540396 max 540396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540396 Ave neighs/atom = 135.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216410036313, Press = 0.573172042364736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1893000 -9143.0711 -9143.0711 -9307.7437 -9307.7437 318.57027 318.57027 97076.596 97076.596 -1974.1915 -1974.1915 1894000 -9141.1042 -9141.1042 -9303.1909 -9303.1909 313.56776 313.56776 96882.191 96882.191 2566.8403 2566.8403 Loop time of 19.6826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.390 ns/day, 5.467 hours/ns, 50.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.463 | 19.463 | 19.463 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044296 | 0.044296 | 0.044296 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15597 | 0.15597 | 0.15597 | 0.0 | 0.79 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539806 ave 539806 max 539806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539806 Ave neighs/atom = 134.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216313467461, Press = 0.582612400773555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1894000 -9141.1042 -9141.1042 -9303.1909 -9303.1909 313.56776 313.56776 96882.191 96882.191 2566.8403 2566.8403 1895000 -9144.9961 -9144.9961 -9308.7071 -9308.7071 316.71003 316.71003 96990.403 96990.403 -2.1567222 -2.1567222 Loop time of 17.917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.822 ns/day, 4.977 hours/ns, 55.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.708 | 17.708 | 17.708 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.83 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541152 ave 541152 max 541152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541152 Ave neighs/atom = 135.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216615758472, Press = 0.575603874589561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1895000 -9144.9961 -9144.9961 -9308.7071 -9308.7071 316.71003 316.71003 96990.403 96990.403 -2.1567222 -2.1567222 1896000 -9148.8193 -9148.8193 -9311.0587 -9311.0587 313.86324 313.86324 97017.012 97017.012 -1216.1386 -1216.1386 Loop time of 19.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.294 hours/ns, 52.467 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043791 | 0.043791 | 0.043791 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.80 Other | | 0.01895 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540494 ave 540494 max 540494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540494 Ave neighs/atom = 135.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216581659248, Press = 0.589572068325557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1896000 -9148.8193 -9148.8193 -9311.0587 -9311.0587 313.86324 313.86324 97017.012 97017.012 -1216.1386 -1216.1386 1897000 -9141.4141 -9141.4141 -9305.6512 -9305.6512 317.72774 317.72774 96961.431 96961.431 87.769932 87.769932 Loop time of 18.0447 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.012 hours/ns, 55.418 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.835 | 17.835 | 17.835 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.82 Other | | 0.01843 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216593976721, Press = 0.561000493074421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1897000 -9141.4141 -9141.4141 -9305.6512 -9305.6512 317.72774 317.72774 96961.431 96961.431 87.769932 87.769932 1898000 -9148.472 -9148.472 -9309.0374 -9309.0374 310.6247 310.6247 96927.507 96927.507 -1547.8175 -1547.8175 Loop time of 17.6001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.394 | 17.394 | 17.394 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.83 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540760 ave 540760 max 540760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540760 Ave neighs/atom = 135.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21632239939, Press = 0.574257624695279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1898000 -9148.472 -9148.472 -9309.0374 -9309.0374 310.6247 310.6247 96927.507 96927.507 -1547.8175 -1547.8175 1899000 -9144.7056 -9144.7056 -9304.4627 -9304.4627 309.06094 309.06094 96987.969 96987.969 -1041.5623 -1041.5623 Loop time of 18.4343 on 1 procs for 1000 steps with 4000 atoms Performance: 4.687 ns/day, 5.121 hours/ns, 54.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.223 | 18.223 | 18.223 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04283 | 0.04283 | 0.04283 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540748 ave 540748 max 540748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540748 Ave neighs/atom = 135.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215574445333, Press = 0.564192108889205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1899000 -9144.7056 -9144.7056 -9304.4627 -9304.4627 309.06094 309.06094 96987.969 96987.969 -1041.5623 -1041.5623 1900000 -9149.1691 -9149.1691 -9309.4057 -9309.4057 309.9886 309.9886 96953.353 96953.353 463.62601 463.62601 Loop time of 18.1965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.748 ns/day, 5.055 hours/ns, 54.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.986 | 17.986 | 17.986 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042373 | 0.042373 | 0.042373 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.82 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540606 ave 540606 max 540606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540606 Ave neighs/atom = 135.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.215377230045, Press = 0.553730668235551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1900000 -9149.1691 -9149.1691 -9309.4057 -9309.4057 309.9886 309.9886 96953.353 96953.353 463.62601 463.62601 1901000 -9143.3354 -9143.3354 -9308.5075 -9308.5075 319.53658 319.53658 96902.802 96902.802 2249.5668 2249.5668 Loop time of 18.1498 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.097 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.94 | 17.94 | 17.94 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042487 | 0.042487 | 0.042487 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.82 Other | | 0.01858 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540848 ave 540848 max 540848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540848 Ave neighs/atom = 135.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214369483562, Press = 0.575038623115388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1901000 -9143.3354 -9143.3354 -9308.5075 -9308.5075 319.53658 319.53658 96902.802 96902.802 2249.5668 2249.5668 1902000 -9153.5494 -9153.5494 -9311.0562 -9311.0562 304.7075 304.7075 96883.006 96883.006 1770.6054 1770.6054 Loop time of 18.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042858 | 0.042858 | 0.042858 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.82 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541096 ave 541096 max 541096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541096 Ave neighs/atom = 135.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213752629071, Press = 0.547492753957141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1902000 -9153.5494 -9153.5494 -9311.0562 -9311.0562 304.7075 304.7075 96883.006 96883.006 1770.6054 1770.6054 1903000 -9144.7723 -9144.7723 -9306.0199 -9306.0199 311.94453 311.94453 96982.79 96982.79 -270.97354 -270.97354 Loop time of 18.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 4.602 ns/day, 5.215 hours/ns, 53.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15109 | 0.15109 | 0.15109 | 0.0 | 0.80 Other | | 0.01896 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541156 ave 541156 max 541156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541156 Ave neighs/atom = 135.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213082176836, Press = 0.591242449029174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1903000 -9144.7723 -9144.7723 -9306.0199 -9306.0199 311.94453 311.94453 96982.79 96982.79 -270.97354 -270.97354 1904000 -9145.8868 -9145.8868 -9310.6052 -9310.6052 318.65885 318.65885 97041.482 97041.482 -907.87213 -907.87213 Loop time of 18.4059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.195 | 18.195 | 18.195 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.81 Other | | 0.0187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540424 ave 540424 max 540424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540424 Ave neighs/atom = 135.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213551585204, Press = 0.559698113137168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1904000 -9145.8868 -9145.8868 -9310.6052 -9310.6052 318.65885 318.65885 97041.482 97041.482 -907.87213 -907.87213 1905000 -9142.4695 -9142.4695 -9304.1414 -9304.1414 312.7653 312.7653 96945.082 96945.082 1640.5886 1640.5886 Loop time of 18.5258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.664 ns/day, 5.146 hours/ns, 53.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042978 | 0.042978 | 0.042978 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540414 ave 540414 max 540414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540414 Ave neighs/atom = 135.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213843224269, Press = 0.579018117708164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1905000 -9142.4695 -9142.4695 -9304.1414 -9304.1414 312.7653 312.7653 96945.082 96945.082 1640.5886 1640.5886 1906000 -9149.0577 -9149.0577 -9307.463 -9307.463 306.44575 306.44575 96939.18 96939.18 1845.9871 1845.9871 Loop time of 18.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042236 | 0.042236 | 0.042236 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.82 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540874 ave 540874 max 540874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540874 Ave neighs/atom = 135.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213848656007, Press = 0.571349284426497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1906000 -9149.0577 -9149.0577 -9307.463 -9307.463 306.44575 306.44575 96939.18 96939.18 1845.9871 1845.9871 1907000 -9149.2992 -9149.2992 -9310.268 -9310.268 311.40501 311.40501 96980.487 96980.487 -1554.5478 -1554.5478 Loop time of 19.5306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.425 hours/ns, 51.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.313 | 19.313 | 19.313 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043907 | 0.043907 | 0.043907 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.79 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6995 ave 6995 max 6995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540852 ave 540852 max 540852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540852 Ave neighs/atom = 135.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213710468725, Press = 0.573269924039263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1907000 -9149.2992 -9149.2992 -9310.268 -9310.268 311.40501 311.40501 96980.487 96980.487 -1554.5478 -1554.5478 1908000 -9145.9709 -9145.9709 -9305.7375 -9305.7375 309.07936 309.07936 96974.634 96974.634 272.03861 272.03861 Loop time of 19.1856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.329 hours/ns, 52.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.97 | 18.97 | 18.97 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043658 | 0.043658 | 0.043658 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.79 Other | | 0.01913 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540714 ave 540714 max 540714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540714 Ave neighs/atom = 135.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212324211087, Press = 0.561400433856686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1908000 -9145.9709 -9145.9709 -9305.7375 -9305.7375 309.07936 309.07936 96974.634 96974.634 272.03861 272.03861 1909000 -9148.8053 -9148.8053 -9308.9172 -9308.9172 309.74738 309.74738 96943.742 96943.742 -642.13595 -642.13595 Loop time of 18.6312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.175 hours/ns, 53.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.81 Other | | 0.01916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540594 ave 540594 max 540594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540594 Ave neighs/atom = 135.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21192634083, Press = 0.571490843914814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1909000 -9148.8053 -9148.8053 -9308.9172 -9308.9172 309.74738 309.74738 96943.742 96943.742 -642.13595 -642.13595 1910000 -9141.0823 -9141.0823 -9305.4013 -9305.4013 317.88627 317.88627 96967.223 96967.223 357.62317 357.62317 Loop time of 18.9407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.562 ns/day, 5.261 hours/ns, 52.796 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043381 | 0.043381 | 0.043381 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.80 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7021 ave 7021 max 7021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540742 ave 540742 max 540742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540742 Ave neighs/atom = 135.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21271906914, Press = 0.572331621964461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1910000 -9141.0823 -9141.0823 -9305.4013 -9305.4013 317.88627 317.88627 96967.223 96967.223 357.62317 357.62317 1911000 -9147.5566 -9147.5566 -9310.3822 -9310.3822 314.99722 314.99722 96981.234 96981.234 412.55627 412.55627 Loop time of 18.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.82 Other | | 0.01856 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540636 ave 540636 max 540636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540636 Ave neighs/atom = 135.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212996573653, Press = 0.572584818781021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1911000 -9147.5566 -9147.5566 -9310.3822 -9310.3822 314.99722 314.99722 96981.234 96981.234 412.55627 412.55627 1912000 -9147.9091 -9147.9091 -9308.8451 -9308.8451 311.34172 311.34172 96911.137 96911.137 1822.2299 1822.2299 Loop time of 18.1066 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.898 | 17.898 | 17.898 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042362 | 0.042362 | 0.042362 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.82 Other | | 0.01842 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540592 ave 540592 max 540592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540592 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213609525473, Press = 0.567513733085378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1912000 -9147.9091 -9147.9091 -9308.8451 -9308.8451 311.34172 311.34172 96911.137 96911.137 1822.2299 1822.2299 1913000 -9149.4872 -9149.4872 -9311.8418 -9311.8418 314.086 314.086 96961.642 96961.642 -430.34752 -430.34752 Loop time of 18.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.805 | 17.805 | 17.805 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042296 | 0.042296 | 0.042296 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.82 Other | | 0.01844 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540888 ave 540888 max 540888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540888 Ave neighs/atom = 135.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213564327516, Press = 0.549036898315177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1913000 -9149.4872 -9149.4872 -9311.8418 -9311.8418 314.086 314.086 96961.642 96961.642 -430.34752 -430.34752 1914000 -9143.1331 -9143.1331 -9303.3661 -9303.3661 309.9817 309.9817 96933.838 96933.838 2132.8936 2132.8936 Loop time of 18.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.81 Other | | 0.01873 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540598 ave 540598 max 540598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540598 Ave neighs/atom = 135.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212772046669, Press = 0.571276299933545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1914000 -9143.1331 -9143.1331 -9303.3661 -9303.3661 309.9817 309.9817 96933.838 96933.838 2132.8936 2132.8936 1915000 -9143.4287 -9143.4287 -9306.7771 -9306.7771 316.00848 316.00848 96979.631 96979.631 887.12431 887.12431 Loop time of 18.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042387 | 0.042387 | 0.042387 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540838 ave 540838 max 540838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540838 Ave neighs/atom = 135.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212943966988, Press = 0.57515873065687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1915000 -9143.4287 -9143.4287 -9306.7771 -9306.7771 316.00848 316.00848 96979.631 96979.631 887.12431 887.12431 1916000 -9147.2989 -9147.2989 -9305.8392 -9305.8392 306.70687 306.70687 97056.689 97056.689 -1023.1577 -1023.1577 Loop time of 18.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 4.633 ns/day, 5.180 hours/ns, 53.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.421 | 18.421 | 18.421 | 0.0 | 98.79 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 0.07 Comm | 0.0434 | 0.0434 | 0.0434 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.81 Other | | 0.01885 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541064 ave 541064 max 541064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541064 Ave neighs/atom = 135.266 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.213834542728, Press = 0.553341466924654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1916000 -9147.2989 -9147.2989 -9305.8392 -9305.8392 306.70687 306.70687 97056.689 97056.689 -1023.1577 -1023.1577 1917000 -9141.0316 -9141.0316 -9307.2355 -9307.2355 321.53264 321.53264 96994.57 96994.57 782.57939 782.57939 Loop time of 18.2088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.745 ns/day, 5.058 hours/ns, 54.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042544 | 0.042544 | 0.042544 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540080 ave 540080 max 540080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540080 Ave neighs/atom = 135.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214469195023, Press = 0.58053612585593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1917000 -9141.0316 -9141.0316 -9307.2355 -9307.2355 321.53264 321.53264 96994.57 96994.57 782.57939 782.57939 1918000 -9147.757 -9147.757 -9309.6366 -9309.6366 313.16705 313.16705 96954.438 96954.438 546.30821 546.30821 Loop time of 18.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 4.719 ns/day, 5.086 hours/ns, 54.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042767 | 0.042767 | 0.042767 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540536 ave 540536 max 540536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540536 Ave neighs/atom = 135.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214526410579, Press = 0.571638548132914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1918000 -9147.757 -9147.757 -9309.6366 -9309.6366 313.16705 313.16705 96954.438 96954.438 546.30821 546.30821 1919000 -9142.9833 -9142.9833 -9307.7409 -9307.7409 318.73481 318.73481 96994.034 96994.034 405.58739 405.58739 Loop time of 18.2455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.808 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.034 | 18.034 | 18.034 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042379 | 0.042379 | 0.042379 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.83 Other | | 0.01848 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7016 ave 7016 max 7016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540840 ave 540840 max 540840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540840 Ave neighs/atom = 135.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214556731889, Press = 0.576580189199314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1919000 -9142.9833 -9142.9833 -9307.7409 -9307.7409 318.73481 318.73481 96994.034 96994.034 405.58739 405.58739 1920000 -9148.7699 -9148.7699 -9309.4886 -9309.4886 310.92117 310.92117 96942.27 96942.27 -1478.8079 -1478.8079 Loop time of 18.0075 on 1 procs for 1000 steps with 4000 atoms Performance: 4.798 ns/day, 5.002 hours/ns, 55.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.799 | 17.799 | 17.799 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.82 Other | | 0.01845 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540296 ave 540296 max 540296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540296 Ave neighs/atom = 135.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214682958296, Press = 0.567900974920753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1920000 -9148.7699 -9148.7699 -9309.4886 -9309.4886 310.92117 310.92117 96942.27 96942.27 -1478.8079 -1478.8079 1921000 -9151.1071 -9151.1071 -9312.4214 -9312.4214 312.07349 312.07349 97020.473 97020.473 2793.8029 2793.8029 Loop time of 18.4521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.82 Other | | 0.01881 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7037 ave 7037 max 7037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540754 ave 540754 max 540754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540754 Ave neighs/atom = 135.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.214434921257, Press = 0.585766046231016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1921000 -9151.1071 -9151.1071 -9312.4214 -9312.4214 312.07349 312.07349 97020.473 97020.473 2793.8029 2793.8029 1922000 -9144.5529 -9144.5529 -9307.0028 -9307.0028 314.27036 314.27036 97039.729 97039.729 1821.9676 1821.9676 Loop time of 18.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.529 | 18.529 | 18.529 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.81 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540078 ave 540078 max 540078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540078 Ave neighs/atom = 135.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213941817205, Press = 0.562383026517165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1922000 -9144.5529 -9144.5529 -9307.0028 -9307.0028 314.27036 314.27036 97039.729 97039.729 1821.9676 1821.9676 1923000 -9147.8245 -9147.8245 -9309.8733 -9309.8733 313.49436 313.49436 97008.711 97008.711 205.13948 205.13948 Loop time of 18.0167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.005 hours/ns, 55.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.82 Other | | 0.0185 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540236 ave 540236 max 540236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540236 Ave neighs/atom = 135.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213984862877, Press = 0.568600561536711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1923000 -9147.8245 -9147.8245 -9309.8733 -9309.8733 313.49436 313.49436 97008.711 97008.711 205.13948 205.13948 1924000 -9146.1006 -9146.1006 -9308.3608 -9308.3608 313.90346 313.90346 96967.309 96967.309 3381.6618 3381.6618 Loop time of 17.529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042263 | 0.042263 | 0.042263 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.84 Other | | 0.01842 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540486 ave 540486 max 540486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540486 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214529972215, Press = 0.581693005099071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1924000 -9146.1006 -9146.1006 -9308.3608 -9308.3608 313.90346 313.90346 96967.309 96967.309 3381.6618 3381.6618 1925000 -9149.672 -9149.672 -9311.4441 -9311.4441 312.95907 312.95907 97031.266 97031.266 -1425.2985 -1425.2985 Loop time of 17.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.606 | 17.606 | 17.606 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042139 | 0.042139 | 0.042139 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.83 Other | | 0.01846 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7035 ave 7035 max 7035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540486 ave 540486 max 540486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540486 Ave neighs/atom = 135.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214548653089, Press = 0.550099547140873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1925000 -9149.672 -9149.672 -9311.4441 -9311.4441 312.95907 312.95907 97031.266 97031.266 -1425.2985 -1425.2985 1926000 -9144.7891 -9144.7891 -9309.8144 -9309.8144 319.25258 319.25258 96983.577 96983.577 -1148.2227 -1148.2227 Loop time of 19.1617 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.945 | 18.945 | 18.945 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.154 | 0.154 | 0.154 | 0.0 | 0.80 Other | | 0.01905 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540030 ave 540030 max 540030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540030 Ave neighs/atom = 135.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213871812558, Press = 0.555816948551305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1926000 -9144.7891 -9144.7891 -9309.8144 -9309.8144 319.25258 319.25258 96983.577 96983.577 -1148.2227 -1148.2227 1927000 -9154.943 -9154.943 -9309.4453 -9309.4453 298.89519 298.89519 96994.719 96994.719 1438.873 1438.873 Loop time of 18.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.194 hours/ns, 53.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.487 | 18.487 | 18.487 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540532 ave 540532 max 540532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540532 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21286372689, Press = 0.553298339995598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1927000 -9154.943 -9154.943 -9309.4453 -9309.4453 298.89519 298.89519 96994.719 96994.719 1438.873 1438.873 1928000 -9144.978 -9144.978 -9303.0663 -9303.0663 305.83251 305.83251 97117.252 97117.252 -291.58556 -291.58556 Loop time of 18.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 4.670 ns/day, 5.140 hours/ns, 54.047 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04296 | 0.04296 | 0.04296 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.81 Other | | 0.01861 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540708 ave 540708 max 540708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540708 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212551886403, Press = 0.566370875316913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1928000 -9144.978 -9144.978 -9303.0663 -9303.0663 305.83251 305.83251 97117.252 97117.252 -291.58556 -291.58556 1929000 -9150.2322 -9150.2322 -9310.2451 -9310.2451 309.55586 309.55586 97108.05 97108.05 1008.9682 1008.9682 Loop time of 19.0312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.540 ns/day, 5.286 hours/ns, 52.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043722 | 0.043722 | 0.043722 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.80 Other | | 0.01908 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7026 ave 7026 max 7026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539476 ave 539476 max 539476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539476 Ave neighs/atom = 134.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212200474363, Press = 0.564147294357645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1929000 -9150.2322 -9150.2322 -9310.2451 -9310.2451 309.55586 309.55586 97108.05 97108.05 1008.9682 1008.9682 1930000 -9147.2147 -9147.2147 -9306.1162 -9306.1162 307.4057 307.4057 97051.719 97051.719 1104.8991 1104.8991 Loop time of 18.4723 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 98.78 Neigh | 0.012911 | 0.012911 | 0.012911 | 0.0 | 0.07 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.81 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540042 ave 540042 max 540042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540042 Ave neighs/atom = 135.011 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212915615521, Press = 0.57597370071361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1930000 -9147.2147 -9147.2147 -9306.1162 -9306.1162 307.4057 307.4057 97051.719 97051.719 1104.8991 1104.8991 1931000 -9150.569 -9150.569 -9311.8546 -9311.8546 312.01781 312.01781 97066.3 97066.3 531.72707 531.72707 Loop time of 18.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.014 | 18.014 | 18.014 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042593 | 0.042593 | 0.042593 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.82 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540272 ave 540272 max 540272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540272 Ave neighs/atom = 135.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212626355142, Press = 0.557026058850529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1931000 -9150.569 -9150.569 -9311.8546 -9311.8546 312.01781 312.01781 97066.3 97066.3 531.72707 531.72707 1932000 -9147.4639 -9147.4639 -9307.7707 -9307.7707 310.12451 310.12451 97140.795 97140.795 -135.68765 -135.68765 Loop time of 19.2738 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044019 | 0.044019 | 0.044019 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.80 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540274 ave 540274 max 540274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540274 Ave neighs/atom = 135.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212362071303, Press = 0.568618871271899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1932000 -9147.4639 -9147.4639 -9307.7707 -9307.7707 310.12451 310.12451 97140.795 97140.795 -135.68765 -135.68765 1933000 -9146.6162 -9146.6162 -9308.9143 -9308.9143 313.97668 313.97668 97052.076 97052.076 1836.174 1836.174 Loop time of 18.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.682 ns/day, 5.126 hours/ns, 54.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.225 | 18.225 | 18.225 | 0.0 | 98.76 Neigh | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.10 Comm | 0.042737 | 0.042737 | 0.042737 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.81 Other | | 0.01853 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539768 ave 539768 max 539768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539768 Ave neighs/atom = 134.942 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211364171066, Press = 0.560947168403219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1933000 -9146.6162 -9146.6162 -9308.9143 -9308.9143 313.97668 313.97668 97052.076 97052.076 1836.174 1836.174 1934000 -9144.2243 -9144.2243 -9308.7671 -9308.7671 318.31927 318.31927 97014.588 97014.588 461.73163 461.73163 Loop time of 17.849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.841 ns/day, 4.958 hours/ns, 56.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.641 | 17.641 | 17.641 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042031 | 0.042031 | 0.042031 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.83 Other | | 0.01836 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540122 ave 540122 max 540122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540122 Ave neighs/atom = 135.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.211782940649, Press = 0.555052705473921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1934000 -9144.2243 -9144.2243 -9308.7671 -9308.7671 318.31927 318.31927 97014.588 97014.588 461.73163 461.73163 1935000 -9149.176 -9149.176 -9311.3947 -9311.3947 313.82323 313.82323 97070.034 97070.034 768.94664 768.94664 Loop time of 18.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.603 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.103 | 18.103 | 18.103 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04284 | 0.04284 | 0.04284 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.81 Other | | 0.01866 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540396 ave 540396 max 540396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540396 Ave neighs/atom = 135.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21158725748, Press = 0.563636696731773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1935000 -9149.176 -9149.176 -9311.3947 -9311.3947 313.82323 313.82323 97070.034 97070.034 768.94664 768.94664 1936000 -9146.5777 -9146.5777 -9307.9405 -9307.9405 312.16741 312.16741 97021.908 97021.908 2315.6325 2315.6325 Loop time of 18.9663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.555 ns/day, 5.268 hours/ns, 52.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.734 | 18.734 | 18.734 | 0.0 | 98.78 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 0.10 Comm | 0.043574 | 0.043574 | 0.043574 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15141 | 0.15141 | 0.15141 | 0.0 | 0.80 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540662 ave 540662 max 540662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540662 Ave neighs/atom = 135.166 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.211137868589, Press = 0.559893455929009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1936000 -9146.5777 -9146.5777 -9307.9405 -9307.9405 312.16741 312.16741 97021.908 97021.908 2315.6325 2315.6325 1937000 -9149.9537 -9149.9537 -9308.6813 -9308.6813 307.06941 307.06941 97056.659 97056.659 -3774.2946 -3774.2946 Loop time of 18.304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.720 ns/day, 5.084 hours/ns, 54.633 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.079 | 18.079 | 18.079 | 0.0 | 98.77 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 0.07 Comm | 0.042895 | 0.042895 | 0.042895 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.82 Other | | 0.0186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540554 ave 540554 max 540554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540554 Ave neighs/atom = 135.138 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209945993081, Press = 0.551971763676695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1937000 -9149.9537 -9149.9537 -9308.6813 -9308.6813 307.06941 307.06941 97056.659 97056.659 -3774.2946 -3774.2946 1938000 -9150.6168 -9150.6168 -9312.621 -9312.621 313.40807 313.40807 97020.803 97020.803 -2181.0964 -2181.0964 Loop time of 17.8224 on 1 procs for 1000 steps with 4000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.614 | 17.614 | 17.614 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042298 | 0.042298 | 0.042298 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.83 Other | | 0.01834 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7038 ave 7038 max 7038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540034 ave 540034 max 540034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540034 Ave neighs/atom = 135.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209594861816, Press = 0.564883816481065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1938000 -9150.6168 -9150.6168 -9312.621 -9312.621 313.40807 313.40807 97020.803 97020.803 -2181.0964 -2181.0964 1939000 -9147.2413 -9147.2413 -9308.0888 -9308.0888 311.17048 311.17048 97059.098 97059.098 1884.8203 1884.8203 Loop time of 18.7651 on 1 procs for 1000 steps with 4000 atoms Performance: 4.604 ns/day, 5.213 hours/ns, 53.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.552 | 18.552 | 18.552 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043296 | 0.043296 | 0.043296 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15129 | 0.15129 | 0.15129 | 0.0 | 0.81 Other | | 0.0189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540254 ave 540254 max 540254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540254 Ave neighs/atom = 135.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209414371177, Press = 0.558280167595385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1939000 -9147.2413 -9147.2413 -9308.0888 -9308.0888 311.17048 311.17048 97059.098 97059.098 1884.8203 1884.8203 1940000 -9149.2258 -9149.2258 -9311.3923 -9311.3923 313.72202 313.72202 97009.882 97009.882 -423.51709 -423.51709 Loop time of 18.6562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.444 | 18.444 | 18.444 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042992 | 0.042992 | 0.042992 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.81 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540012 ave 540012 max 540012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540012 Ave neighs/atom = 135.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209608976888, Press = 0.551274779187594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1940000 -9149.2258 -9149.2258 -9311.3923 -9311.3923 313.72202 313.72202 97009.882 97009.882 -423.51709 -423.51709 1941000 -9145.9711 -9145.9711 -9310.4366 -9310.4366 318.16972 318.16972 97020.121 97020.121 3430.307 3430.307 Loop time of 18.7183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.505 | 18.505 | 18.505 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043303 | 0.043303 | 0.043303 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.81 Other | | 0.01888 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540552 ave 540552 max 540552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540552 Ave neighs/atom = 135.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209187210976, Press = 0.556455112332378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1941000 -9145.9711 -9145.9711 -9310.4366 -9310.4366 318.16972 318.16972 97020.121 97020.121 3430.307 3430.307 1942000 -9150.5786 -9150.5786 -9311.2157 -9311.2157 310.7633 310.7633 96989.762 96989.762 685.4619 685.4619 Loop time of 18.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.82 | 17.82 | 17.82 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042605 | 0.042605 | 0.042605 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540300 ave 540300 max 540300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540300 Ave neighs/atom = 135.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208837497802, Press = 0.550400743524729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1942000 -9150.5786 -9150.5786 -9311.2157 -9311.2157 310.7633 310.7633 96989.762 96989.762 685.4619 685.4619 1943000 -9150.4861 -9150.4861 -9310.2132 -9310.2132 309.00295 309.00295 97005.085 97005.085 2098.9089 2098.9089 Loop time of 18.2033 on 1 procs for 1000 steps with 4000 atoms Performance: 4.746 ns/day, 5.056 hours/ns, 54.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.993 | 17.993 | 17.993 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043348 | 0.043348 | 0.043348 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1486 | 0.1486 | 0.1486 | 0.0 | 0.82 Other | | 0.01882 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540698 ave 540698 max 540698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540698 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209075465639, Press = 0.551547762039655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1943000 -9150.4861 -9150.4861 -9310.2132 -9310.2132 309.00295 309.00295 97005.085 97005.085 2098.9089 2098.9089 1944000 -9148.8991 -9148.8991 -9309.2393 -9309.2393 310.18898 310.18898 97054.787 97054.787 2161.1047 2161.1047 Loop time of 19.061 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.846 | 18.846 | 18.846 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15245 | 0.15245 | 0.15245 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540438 ave 540438 max 540438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540438 Ave neighs/atom = 135.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209066733239, Press = 0.547530922915015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1944000 -9148.8991 -9148.8991 -9309.2393 -9309.2393 310.18898 310.18898 97054.787 97054.787 2161.1047 2161.1047 1945000 -9145.59 -9145.59 -9305.8951 -9305.8951 310.12107 310.12107 97120.151 97120.151 -2455.846 -2455.846 Loop time of 18.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042856 | 0.042856 | 0.042856 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.81 Other | | 0.01877 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540214 ave 540214 max 540214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540214 Ave neighs/atom = 135.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209251405626, Press = 0.560862243639142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1945000 -9145.59 -9145.59 -9305.8951 -9305.8951 310.12107 310.12107 97120.151 97120.151 -2455.846 -2455.846 1946000 -9151.6838 -9151.6838 -9313.089 -9313.089 312.24922 312.24922 97119.222 97119.222 -1191.2822 -1191.2822 Loop time of 18.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.15 | 18.15 | 18.15 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042921 | 0.042921 | 0.042921 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.83 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540060 ave 540060 max 540060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540060 Ave neighs/atom = 135.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208910810034, Press = 0.555546880829514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1946000 -9151.6838 -9151.6838 -9313.089 -9313.089 312.24922 312.24922 97119.222 97119.222 -1191.2822 -1191.2822 1947000 -9146.6972 -9146.6972 -9310.6788 -9310.6788 317.23354 317.23354 97030.75 97030.75 250.01054 250.01054 Loop time of 18.2484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.069 hours/ns, 54.799 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042583 | 0.042583 | 0.042583 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.82 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539588 ave 539588 max 539588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539588 Ave neighs/atom = 134.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.207853627825, Press = 0.549396457991198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1947000 -9146.6972 -9146.6972 -9310.6788 -9310.6788 317.23354 317.23354 97030.75 97030.75 250.01054 250.01054 1948000 -9152.8459 -9152.8459 -9313.8935 -9313.8935 311.5575 311.5575 97048.862 97048.862 -412.76094 -412.76094 Loop time of 19.3536 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.135 | 19.135 | 19.135 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.81 Other | | 0.01915 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540492 ave 540492 max 540492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540492 Ave neighs/atom = 135.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.207441279141, Press = 0.550307001989285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1948000 -9152.8459 -9152.8459 -9313.8935 -9313.8935 311.5575 311.5575 97048.862 97048.862 -412.76094 -412.76094 1949000 -9147.7397 -9147.7397 -9307.631 -9307.631 309.32053 309.32053 97080.77 97080.77 -30.419815 -30.419815 Loop time of 19.1211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043973 | 0.043973 | 0.043973 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.80 Other | | 0.01898 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7030 ave 7030 max 7030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540112 ave 540112 max 540112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540112 Ave neighs/atom = 135.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206972243534, Press = 0.550889482612385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1949000 -9147.7397 -9147.7397 -9307.631 -9307.631 309.32053 309.32053 97080.77 97080.77 -30.419815 -30.419815 1950000 -9146.3484 -9146.3484 -9310.2543 -9310.2543 317.08694 317.08694 97095.126 97095.126 -443.32374 -443.32374 Loop time of 18.0173 on 1 procs for 1000 steps with 4000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.82 Other | | 0.01855 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539910 ave 539910 max 539910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539910 Ave neighs/atom = 134.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.2062022785, Press = 0.542823382979979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1950000 -9146.3484 -9146.3484 -9310.2543 -9310.2543 317.08694 317.08694 97095.126 97095.126 -443.32374 -443.32374 1951000 -9148.1844 -9148.1844 -9309.9767 -9309.9767 312.99813 312.99813 96975.386 96975.386 1674.1703 1674.1703 Loop time of 18.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 98.80 Neigh | 0.013342 | 0.013342 | 0.013342 | 0.0 | 0.07 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539888 ave 539888 max 539888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539888 Ave neighs/atom = 134.972 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206215862668, Press = 0.557511303250035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1951000 -9148.1844 -9148.1844 -9309.9767 -9309.9767 312.99813 312.99813 96975.386 96975.386 1674.1703 1674.1703 1952000 -9147.3432 -9147.3432 -9309.0512 -9309.0512 312.83507 312.83507 97070.535 97070.535 -3133.9447 -3133.9447 Loop time of 19.0556 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.842 | 18.842 | 18.842 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.80 Other | | 0.01884 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7029 ave 7029 max 7029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540428 ave 540428 max 540428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540428 Ave neighs/atom = 135.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.205595672489, Press = 0.534617188302253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1952000 -9147.3432 -9147.3432 -9309.0512 -9309.0512 312.83507 312.83507 97070.535 97070.535 -3133.9447 -3133.9447 1953000 -9146.5391 -9146.5391 -9309.0059 -9309.0059 314.30302 314.30302 97013.063 97013.063 690.47235 690.47235 Loop time of 18.5689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043055 | 0.043055 | 0.043055 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.81 Other | | 0.01867 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540142 ave 540142 max 540142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540142 Ave neighs/atom = 135.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206130567121, Press = 0.555879712520077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1953000 -9146.5391 -9146.5391 -9309.0059 -9309.0059 314.30302 314.30302 97013.063 97013.063 690.47235 690.47235 1954000 -9145.5794 -9145.5794 -9307.6574 -9307.6574 313.55089 313.55089 97015.646 97015.646 -1541.1339 -1541.1339 Loop time of 18.1863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.052 hours/ns, 54.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.963 | 17.963 | 17.963 | 0.0 | 98.77 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 0.07 Comm | 0.042842 | 0.042842 | 0.042842 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.82 Other | | 0.01865 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540134 ave 540134 max 540134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540134 Ave neighs/atom = 135.034 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206560431665, Press = 0.54661945076598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1954000 -9145.5794 -9145.5794 -9307.6574 -9307.6574 313.55089 313.55089 97015.646 97015.646 -1541.1339 -1541.1339 1955000 -9146.0521 -9146.0521 -9308.8085 -9308.8085 314.86334 314.86334 96929.703 96929.703 3295.7427 3295.7427 Loop time of 18.7986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.585 | 18.585 | 18.585 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043083 | 0.043083 | 0.043083 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15131 | 0.15131 | 0.15131 | 0.0 | 0.80 Other | | 0.01889 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540592 ave 540592 max 540592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540592 Ave neighs/atom = 135.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.207180127674, Press = 0.541911984304364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1955000 -9146.0521 -9146.0521 -9308.8085 -9308.8085 314.86334 314.86334 96929.703 96929.703 3295.7427 3295.7427 1956000 -9149.6263 -9149.6263 -9308.9287 -9308.9287 308.18129 308.18129 96983.638 96983.638 519.55938 519.55938 Loop time of 19.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 4.536 ns/day, 5.291 hours/ns, 52.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 98.78 Neigh | 0.018279 | 0.018279 | 0.018279 | 0.0 | 0.10 Comm | 0.043845 | 0.043845 | 0.043845 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.80 Other | | 0.019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7006 ave 7006 max 7006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540132 ave 540132 max 540132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540132 Ave neighs/atom = 135.033 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.207611434522, Press = 0.54313583811648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1956000 -9149.6263 -9149.6263 -9308.9287 -9308.9287 308.18129 308.18129 96983.638 96983.638 519.55938 519.55938 1957000 -9147.8208 -9147.8208 -9309.5364 -9309.5364 312.84982 312.84982 97121.824 97121.824 -56.727433 -56.727433 Loop time of 18.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.557 ns/day, 5.266 hours/ns, 52.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043762 | 0.043762 | 0.043762 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.80 Other | | 0.01906 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540546 ave 540546 max 540546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540546 Ave neighs/atom = 135.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.207509600728, Press = 0.544523769678943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1957000 -9147.8208 -9147.8208 -9309.5364 -9309.5364 312.84982 312.84982 97121.824 97121.824 -56.727433 -56.727433 1958000 -9152.786 -9152.786 -9313.1653 -9313.1653 310.26463 310.26463 97026.229 97026.229 -243.77393 -243.77393 Loop time of 18.202 on 1 procs for 1000 steps with 4000 atoms Performance: 4.747 ns/day, 5.056 hours/ns, 54.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042661 | 0.042661 | 0.042661 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.82 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539674 ave 539674 max 539674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539674 Ave neighs/atom = 134.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206811321071, Press = 0.549573199226702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1958000 -9152.786 -9152.786 -9313.1653 -9313.1653 310.26463 310.26463 97026.229 97026.229 -243.77393 -243.77393 1959000 -9146.9939 -9146.9939 -9307.4431 -9307.4431 310.39992 310.39992 97080.925 97080.925 -63.259556 -63.259556 Loop time of 17.9125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.83 Other | | 0.01837 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540374 ave 540374 max 540374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540374 Ave neighs/atom = 135.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206124433212, Press = 0.540238683560933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1959000 -9146.9939 -9146.9939 -9307.4431 -9307.4431 310.39992 310.39992 97080.925 97080.925 -63.259556 -63.259556 1960000 -9152.8244 -9152.8244 -9311.3034 -9311.3034 306.58842 306.58842 97019.497 97019.497 -1511.0509 -1511.0509 Loop time of 18.8922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.678 | 18.678 | 18.678 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043586 | 0.043586 | 0.043586 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.80 Other | | 0.01897 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540052 ave 540052 max 540052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540052 Ave neighs/atom = 135.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20553276071, Press = 0.532274844224984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1960000 -9152.8244 -9152.8244 -9311.3034 -9311.3034 306.58842 306.58842 97019.497 97019.497 -1511.0509 -1511.0509 1961000 -9151.1957 -9151.1957 -9310.8778 -9310.8778 308.91581 308.91581 97003.205 97003.205 4274.9723 4274.9723 Loop time of 18.0422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.833 | 17.833 | 17.833 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04243 | 0.04243 | 0.04243 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14841 | 0.14841 | 0.14841 | 0.0 | 0.82 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540368 ave 540368 max 540368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540368 Ave neighs/atom = 135.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.205501299107, Press = 0.557776245957083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1961000 -9151.1957 -9151.1957 -9310.8778 -9310.8778 308.91581 308.91581 97003.205 97003.205 4274.9723 4274.9723 1962000 -9148.1024 -9148.1024 -9310.2686 -9310.2686 313.72163 313.72163 97185.476 97185.476 -1251.3063 -1251.3063 Loop time of 18.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.79 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 0.07 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.81 Other | | 0.01879 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7022 ave 7022 max 7022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540112 ave 540112 max 540112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540112 Ave neighs/atom = 135.028 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.205144660508, Press = 0.527862475165235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1962000 -9148.1024 -9148.1024 -9310.2686 -9310.2686 313.72163 313.72163 97185.476 97185.476 -1251.3063 -1251.3063 1963000 -9152.0231 -9152.0231 -9315.6314 -9315.6314 316.5113 316.5113 97048.559 97048.559 1664.9782 1664.9782 Loop time of 18.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.840 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.024 | 18.024 | 18.024 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042744 | 0.042744 | 0.042744 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.82 Other | | 0.01864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539414 ave 539414 max 539414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539414 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20491640138, Press = 0.55888928948523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1963000 -9152.0231 -9152.0231 -9315.6314 -9315.6314 316.5113 316.5113 97048.559 97048.559 1664.9782 1664.9782 1964000 -9147.3169 -9147.3169 -9310.5009 -9310.5009 315.69041 315.69041 97095.354 97095.354 2916.9095 2916.9095 Loop time of 18.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.588 ns/day, 5.231 hours/ns, 53.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.80 Other | | 0.01904 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540422 ave 540422 max 540422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540422 Ave neighs/atom = 135.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.204806729696, Press = 0.543620101925332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1964000 -9147.3169 -9147.3169 -9310.5009 -9310.5009 315.69041 315.69041 97095.354 97095.354 2916.9095 2916.9095 1965000 -9152.7874 -9152.7874 -9312.0701 -9312.0701 308.14332 308.14332 97186.966 97186.966 -3669.4732 -3669.4732 Loop time of 17.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.857 ns/day, 4.942 hours/ns, 56.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041936 | 0.041936 | 0.041936 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14689 | 0.14689 | 0.14689 | 0.0 | 0.83 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539764 ave 539764 max 539764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539764 Ave neighs/atom = 134.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.204179458871, Press = 0.558534082769823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1965000 -9152.7874 -9152.7874 -9312.0701 -9312.0701 308.14332 308.14332 97186.966 97186.966 -3669.4732 -3669.4732 1966000 -9151.7855 -9151.7855 -9312.9249 -9312.9249 311.73513 311.73513 97122.344 97122.344 -2981.5502 -2981.5502 Loop time of 18.3666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.155 | 18.155 | 18.155 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043048 | 0.043048 | 0.043048 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.82 Other | | 0.01862 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539436 ave 539436 max 539436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539436 Ave neighs/atom = 134.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.203866893318, Press = 0.531906761648504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1966000 -9151.7855 -9151.7855 -9312.9249 -9312.9249 311.73513 311.73513 97122.344 97122.344 -2981.5502 -2981.5502 1967000 -9146.4393 -9146.4393 -9307.8594 -9307.8594 312.27819 312.27819 97162.164 97162.164 -3650.6172 -3650.6172 Loop time of 18.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.601 ns/day, 5.217 hours/ns, 53.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.567 | 18.567 | 18.567 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04313 | 0.04313 | 0.04313 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.81 Other | | 0.01892 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539842 ave 539842 max 539842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539842 Ave neighs/atom = 134.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.203900969326, Press = 0.5459675833573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1967000 -9146.4393 -9146.4393 -9307.8594 -9307.8594 312.27819 312.27819 97162.164 97162.164 -3650.6172 -3650.6172 1968000 -9153.6126 -9153.6126 -9314.7181 -9314.7181 311.66957 311.66957 97141.129 97141.129 -946.15644 -946.15644 Loop time of 18.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.108 hours/ns, 54.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.81 Other | | 0.01859 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539644 ave 539644 max 539644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539644 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.204226710202, Press = 0.540796949024026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1968000 -9153.6126 -9153.6126 -9314.7181 -9314.7181 311.66957 311.66957 97141.129 97141.129 -946.15644 -946.15644 1969000 -9152.8016 -9152.8016 -9316.1421 -9316.1421 315.99331 315.99331 96991.119 96991.119 2245.1805 2245.1805 Loop time of 19.1209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043314 | 0.043314 | 0.043314 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15278 | 0.15278 | 0.15278 | 0.0 | 0.80 Other | | 0.01894 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539764 ave 539764 max 539764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539764 Ave neighs/atom = 134.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.203519385402, Press = 0.553923292984072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1969000 -9152.8016 -9152.8016 -9316.1421 -9316.1421 315.99331 315.99331 96991.119 96991.119 2245.1805 2245.1805 1970000 -9149.7295 -9149.7295 -9307.1433 -9307.1433 304.52777 304.52777 97047.12 97047.12 -949.30912 -949.30912 Loop time of 18.6306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042975 | 0.042975 | 0.042975 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1508 | 0.1508 | 0.1508 | 0.0 | 0.81 Other | | 0.01886 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7019 ave 7019 max 7019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540708 ave 540708 max 540708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540708 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.203062298257, Press = 0.540085021937498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1970000 -9149.7295 -9149.7295 -9307.1433 -9307.1433 304.52777 304.52777 97047.12 97047.12 -949.30912 -949.30912 1971000 -9148.3055 -9148.3055 -9311.5905 -9311.5905 315.88583 315.88583 97163.363 97163.363 -1302.8659 -1302.8659 Loop time of 17.7707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.862 ns/day, 4.936 hours/ns, 56.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.55 | 17.55 | 17.55 | 0.0 | 98.76 Neigh | 0.013362 | 0.013362 | 0.013362 | 0.0 | 0.08 Comm | 0.042344 | 0.042344 | 0.042344 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 0.83 Other | | 0.01814 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540064 ave 540064 max 540064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540064 Ave neighs/atom = 135.016 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20207638612, Press = 0.552678899099086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1971000 -9148.3055 -9148.3055 -9311.5905 -9311.5905 315.88583 315.88583 97163.363 97163.363 -1302.8659 -1302.8659 1972000 -9153.9607 -9153.9607 -9310.9281 -9310.9281 303.66412 303.66412 97098.219 97098.219 -1357.636 -1357.636 Loop time of 18.3016 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.092 | 18.092 | 18.092 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.81 Other | | 0.01849 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7002 ave 7002 max 7002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539618 ave 539618 max 539618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539618 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.201682870883, Press = 0.534307005237246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1972000 -9153.9607 -9153.9607 -9310.9281 -9310.9281 303.66412 303.66412 97098.219 97098.219 -1357.636 -1357.636 1973000 -9153.4539 -9153.4539 -9314.6951 -9314.6951 311.93193 311.93193 97123.572 97123.572 1333.2072 1333.2072 Loop time of 18.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.276 | 18.276 | 18.276 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04294 | 0.04294 | 0.04294 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.81 Other | | 0.01876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540112 ave 540112 max 540112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540112 Ave neighs/atom = 135.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.200941374328, Press = 0.556957629962562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1973000 -9153.4539 -9153.4539 -9314.6951 -9314.6951 311.93193 311.93193 97123.572 97123.572 1333.2072 1333.2072 1974000 -9150.8363 -9150.8363 -9310.7219 -9310.7219 309.30949 309.30949 97123.09 97123.09 -592.84876 -592.84876 Loop time of 18.9143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.568 ns/day, 5.254 hours/ns, 52.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.7 | 18.7 | 18.7 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.80 Other | | 0.01893 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539842 ave 539842 max 539842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539842 Ave neighs/atom = 134.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.200917373214, Press = 0.550960029042899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1974000 -9150.8363 -9150.8363 -9310.7219 -9310.7219 309.30949 309.30949 97123.09 97123.09 -592.84876 -592.84876 1975000 -9149.6118 -9149.6118 -9310.3535 -9310.3535 310.96572 310.96572 97116.794 97116.794 -816.68058 -816.68058 Loop time of 18.3243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042506 | 0.042506 | 0.042506 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.82 Other | | 0.01854 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6999 ave 6999 max 6999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539906 ave 539906 max 539906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539906 Ave neighs/atom = 134.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.200069188585, Press = 0.54936627537971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1975000 -9149.6118 -9149.6118 -9310.3535 -9310.3535 310.96572 310.96572 97116.794 97116.794 -816.68058 -816.68058 1976000 -9155.3859 -9155.3859 -9314.6082 -9314.6082 308.02642 308.02642 97108.77 97108.77 2279.4034 2279.4034 Loop time of 17.627 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.42 | 17.42 | 17.42 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042016 | 0.042016 | 0.042016 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14708 | 0.14708 | 0.14708 | 0.0 | 0.83 Other | | 0.01833 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7020 ave 7020 max 7020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539570 ave 539570 max 539570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539570 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199498799539, Press = 0.55072711392153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1976000 -9155.3859 -9155.3859 -9314.6082 -9314.6082 308.02642 308.02642 97108.77 97108.77 2279.4034 2279.4034 1977000 -9148.8386 -9148.8386 -9312.4118 -9312.4118 316.44335 316.44335 97046.931 97046.931 1100.9755 1100.9755 Loop time of 16.0401 on 1 procs for 1000 steps with 4000 atoms Performance: 5.387 ns/day, 4.456 hours/ns, 62.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.89 Other | | 0.0176 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539906 ave 539906 max 539906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539906 Ave neighs/atom = 134.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198648538394, Press = 0.550801098495506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1977000 -9148.8386 -9148.8386 -9312.4118 -9312.4118 316.44335 316.44335 97046.931 97046.931 1100.9755 1100.9755 1978000 -9148.003 -9148.003 -9309.7851 -9309.7851 312.97847 312.97847 97132.561 97132.561 645.97961 645.97961 Loop time of 16.0714 on 1 procs for 1000 steps with 4000 atoms Performance: 5.376 ns/day, 4.464 hours/ns, 62.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1429 | 0.1429 | 0.1429 | 0.0 | 0.89 Other | | 0.01743 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7010 ave 7010 max 7010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540354 ave 540354 max 540354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540354 Ave neighs/atom = 135.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198270954104, Press = 0.533895592265832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1978000 -9148.003 -9148.003 -9309.7851 -9309.7851 312.97847 312.97847 97132.561 97132.561 645.97961 645.97961 1979000 -9151.4834 -9151.4834 -9311.6684 -9311.6684 309.88866 309.88866 97123.873 97123.873 -1923.631 -1923.631 Loop time of 18.6569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.182 hours/ns, 53.600 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.442 | 18.442 | 18.442 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.82 Other | | 0.01874 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539804 ave 539804 max 539804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539804 Ave neighs/atom = 134.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199122571449, Press = 0.543519104896772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1979000 -9151.4834 -9151.4834 -9311.6684 -9311.6684 309.88866 309.88866 97123.873 97123.873 -1923.631 -1923.631 1980000 -9149.0566 -9149.0566 -9314.9497 -9314.9497 320.93145 320.93145 97123.603 97123.603 -653.01735 -653.01735 Loop time of 24.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.799 hours/ns, 40.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057101 | 0.057101 | 0.057101 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18016 | 0.18016 | 0.18016 | 0.0 | 0.74 Other | | 0.02259 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7013 ave 7013 max 7013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539692 ave 539692 max 539692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539692 Ave neighs/atom = 134.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199699189684, Press = 0.540685401425421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1980000 -9149.0566 -9149.0566 -9314.9497 -9314.9497 320.93145 320.93145 97123.603 97123.603 -653.01735 -653.01735 1981000 -9149.1374 -9149.1374 -9309.3067 -9309.3067 309.85835 309.85835 97106.213 97106.213 -306.43002 -306.43002 Loop time of 19.8785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.653 | 19.653 | 19.653 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.80 Other | | 0.02011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6993 ave 6993 max 6993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539944 ave 539944 max 539944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539944 Ave neighs/atom = 134.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19912105094, Press = 0.542901583844931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1981000 -9149.1374 -9149.1374 -9309.3067 -9309.3067 309.85835 309.85835 97106.213 97106.213 -306.43002 -306.43002 1982000 -9151.3663 -9151.3663 -9312.9572 -9312.9572 312.60851 312.60851 97071.964 97071.964 332.91677 332.91677 Loop time of 20.2684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.338 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.038 | 20.038 | 20.038 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047007 | 0.047007 | 0.047007 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.80 Other | | 0.02068 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539982 ave 539982 max 539982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539982 Ave neighs/atom = 134.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198510791495, Press = 0.539221729024974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1982000 -9151.3663 -9151.3663 -9312.9572 -9312.9572 312.60851 312.60851 97071.964 97071.964 332.91677 332.91677 1983000 -9156.3935 -9156.3935 -9315.8332 -9315.8332 308.44699 308.44699 97096.582 97096.582 -250.02727 -250.02727 Loop time of 19.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045893 | 0.045893 | 0.045893 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.82 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6989 ave 6989 max 6989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540144 ave 540144 max 540144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540144 Ave neighs/atom = 135.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197403990677, Press = 0.548750397980599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1983000 -9156.3935 -9156.3935 -9315.8332 -9315.8332 308.44699 308.44699 97096.582 97096.582 -250.02727 -250.02727 1984000 -9151.809 -9151.809 -9310.4543 -9310.4543 306.91001 306.91001 97096.992 97096.992 -1639.2665 -1639.2665 Loop time of 19.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 98.76 Neigh | 0.013941 | 0.013941 | 0.013941 | 0.0 | 0.07 Comm | 0.045261 | 0.045261 | 0.045261 | 0.0 | 0.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.82 Other | | 0.01973 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540108 ave 540108 max 540108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540108 Ave neighs/atom = 135.027 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197272831584, Press = 0.525271371339684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1984000 -9151.809 -9151.809 -9310.4543 -9310.4543 306.91001 306.91001 97096.992 97096.992 -1639.2665 -1639.2665 1985000 -9149.8966 -9149.8966 -9315.2288 -9315.2288 319.84632 319.84632 97185.159 97185.159 -238.90958 -238.90958 Loop time of 19.6883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 98.78 Neigh | 0.013147 | 0.013147 | 0.013147 | 0.0 | 0.07 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.82 Other | | 0.02016 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539506 ave 539506 max 539506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539506 Ave neighs/atom = 134.876 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197024252328, Press = 0.538578789742345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1985000 -9149.8966 -9149.8966 -9315.2288 -9315.2288 319.84632 319.84632 97185.159 97185.159 -238.90958 -238.90958 1986000 -9154.079 -9154.079 -9313.0033 -9313.0033 307.44966 307.44966 97138.222 97138.222 -3516.2045 -3516.2045 Loop time of 19.2025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.499 ns/day, 5.334 hours/ns, 52.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.963 | 18.963 | 18.963 | 0.0 | 98.75 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.10 Comm | 0.045125 | 0.045125 | 0.045125 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.81 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539718 ave 539718 max 539718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539718 Ave neighs/atom = 134.929 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197023067778, Press = 0.531533676255967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1986000 -9154.079 -9154.079 -9313.0033 -9313.0033 307.44966 307.44966 97138.222 97138.222 -3516.2045 -3516.2045 1987000 -9149.1578 -9149.1578 -9312.0058 -9312.0058 315.0406 315.0406 97091.323 97091.323 1440.4983 1440.4983 Loop time of 19.0552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.83 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7012 ave 7012 max 7012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539954 ave 539954 max 539954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539954 Ave neighs/atom = 134.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197452104143, Press = 0.533386192619274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1987000 -9149.1578 -9149.1578 -9312.0058 -9312.0058 315.0406 315.0406 97091.323 97091.323 1440.4983 1440.4983 1988000 -9153.9591 -9153.9591 -9314.4802 -9314.4802 310.53906 310.53906 97156.926 97156.926 -164.48199 -164.48199 Loop time of 19.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.368 | 19.368 | 19.368 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.81 Other | | 0.02015 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540284 ave 540284 max 540284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540284 Ave neighs/atom = 135.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.197895198915, Press = 0.527861990168505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1988000 -9153.9591 -9153.9591 -9314.4802 -9314.4802 310.53906 310.53906 97156.926 97156.926 -164.48199 -164.48199 1989000 -9147.942 -9147.942 -9311.5403 -9311.5403 316.49192 316.49192 97136.881 97136.881 -678.01914 -678.01914 Loop time of 19.3135 on 1 procs for 1000 steps with 4000 atoms Performance: 4.474 ns/day, 5.365 hours/ns, 51.777 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.089 | 19.089 | 19.089 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045977 | 0.045977 | 0.045977 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.82 Other | | 0.02018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539612 ave 539612 max 539612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539612 Ave neighs/atom = 134.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198487156523, Press = 0.543564687628134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1989000 -9147.942 -9147.942 -9311.5403 -9311.5403 316.49192 316.49192 97136.881 97136.881 -678.01914 -678.01914 1990000 -9154.7927 -9154.7927 -9314.7876 -9314.7876 309.5209 309.5209 97172.745 97172.745 -317.5393 -317.5393 Loop time of 19.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.661 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045636 | 0.045636 | 0.045636 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.81 Other | | 0.01999 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539820 ave 539820 max 539820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539820 Ave neighs/atom = 134.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.19852615183, Press = 0.543295528651079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1990000 -9154.7927 -9154.7927 -9314.7876 -9314.7876 309.5209 309.5209 97172.745 97172.745 -317.5393 -317.5393 1991000 -9150.0491 -9150.0491 -9309.2635 -9309.2635 308.01097 308.01097 97174.47 97174.47 -1356.0371 -1356.0371 Loop time of 19.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 4.469 ns/day, 5.371 hours/ns, 51.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.108 | 19.108 | 19.108 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046147 | 0.046147 | 0.046147 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.83 Other | | 0.0206 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7003 ave 7003 max 7003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539608 ave 539608 max 539608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539608 Ave neighs/atom = 134.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198333735051, Press = 0.53893396707687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1991000 -9150.0491 -9150.0491 -9309.2635 -9309.2635 308.01097 308.01097 97174.47 97174.47 -1356.0371 -1356.0371 1992000 -9159.6112 -9159.6112 -9317.3971 -9317.3971 305.24764 305.24764 97200.538 97200.538 -959.08214 -959.08214 Loop time of 20.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.559 hours/ns, 49.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.763 | 19.763 | 19.763 | 0.0 | 98.76 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.09 Comm | 0.047466 | 0.047466 | 0.047466 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.81 Other | | 0.02069 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7001 ave 7001 max 7001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539582 ave 539582 max 539582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539582 Ave neighs/atom = 134.895 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197343044438, Press = 0.536951019827076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1992000 -9159.6112 -9159.6112 -9317.3971 -9317.3971 305.24764 305.24764 97200.538 97200.538 -959.08214 -959.08214 1993000 -9150.3934 -9150.3934 -9313.1506 -9313.1506 314.86492 314.86492 97133.899 97133.899 374.23068 374.23068 Loop time of 19.982 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.751 | 19.751 | 19.751 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047548 | 0.047548 | 0.047548 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.82 Other | | 0.02091 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7000 ave 7000 max 7000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539618 ave 539618 max 539618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539618 Ave neighs/atom = 134.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196996792829, Press = 0.528822133858966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1993000 -9150.3934 -9150.3934 -9313.1506 -9313.1506 314.86492 314.86492 97133.899 97133.899 374.23068 374.23068 1994000 -9153.5529 -9153.5529 -9314.591 -9314.591 311.5392 311.5392 97115.808 97115.808 911.69153 911.69153 Loop time of 20.3467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.652 hours/ns, 49.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047808 | 0.047808 | 0.047808 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.80 Other | | 0.02112 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7028 ave 7028 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539634 ave 539634 max 539634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539634 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.196169235927, Press = 0.52976644760113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1994000 -9153.5529 -9153.5529 -9314.591 -9314.591 311.5392 311.5392 97115.808 97115.808 911.69153 911.69153 1995000 -9149.4327 -9149.4327 -9313.0094 -9313.0094 316.4501 316.4501 97183.846 97183.846 280.96331 280.96331 Loop time of 19.4248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.448 ns/day, 5.396 hours/ns, 51.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.203 | 19.203 | 19.203 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15623 | 0.15623 | 0.15623 | 0.0 | 0.80 Other | | 0.02034 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7015 ave 7015 max 7015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539754 ave 539754 max 539754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539754 Ave neighs/atom = 134.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.195105404818, Press = 0.52462546998232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1995000 -9149.4327 -9149.4327 -9313.0094 -9313.0094 316.4501 316.4501 97183.846 97183.846 280.96331 280.96331 1996000 -9155.3322 -9155.3322 -9315.4389 -9315.4389 309.73719 309.73719 97137.574 97137.574 -107.36707 -107.36707 Loop time of 17.4024 on 1 procs for 1000 steps with 4000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.193 | 17.193 | 17.193 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.85 Other | | 0.01865 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539566 ave 539566 max 539566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539566 Ave neighs/atom = 134.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.194595094833, Press = 0.529667009061901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1996000 -9155.3322 -9155.3322 -9315.4389 -9315.4389 309.73719 309.73719 97137.574 97137.574 -107.36707 -107.36707 1997000 -9148.8346 -9148.8346 -9308.651 -9308.651 309.17579 309.17579 97066.293 97066.293 2738.7233 2738.7233 Loop time of 19.0908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044676 | 0.044676 | 0.044676 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.80 Other | | 0.01989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7011 ave 7011 max 7011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539884 ave 539884 max 539884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539884 Ave neighs/atom = 134.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193778266558, Press = 0.535283023478048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1997000 -9148.8346 -9148.8346 -9308.651 -9308.651 309.17579 309.17579 97066.293 97066.293 2738.7233 2738.7233 1998000 -9153.3814 -9153.3814 -9312.5467 -9312.5467 307.9161 307.9161 97238.4 97238.4 -3260.7265 -3260.7265 Loop time of 18.5269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.146 hours/ns, 53.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.311 | 18.311 | 18.311 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044237 | 0.044237 | 0.044237 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.82 Other | | 0.01946 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7023 ave 7023 max 7023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539934 ave 539934 max 539934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539934 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.193493793506, Press = 0.526893849867725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1998000 -9153.3814 -9153.3814 -9312.5467 -9312.5467 307.9161 307.9161 97238.4 97238.4 -3260.7265 -3260.7265 1999000 -9157.5925 -9157.5925 -9316.1552 -9316.1552 306.75028 306.75028 97130.765 97130.765 -1053.9998 -1053.9998 Loop time of 18.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.626 ns/day, 5.188 hours/ns, 53.545 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.458 | 18.458 | 18.458 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04475 | 0.04475 | 0.04475 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15339 | 0.15339 | 0.15339 | 0.0 | 0.82 Other | | 0.02003 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539114 ave 539114 max 539114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539114 Ave neighs/atom = 134.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.193575509555, Press = 0.533609534987699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.27 | 18.27 | 18.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1999000 -9157.5925 -9157.5925 -9316.1552 -9316.1552 306.75028 306.75028 97130.765 97130.765 -1053.9998 -1053.9998 2000000 -9150.3788 -9150.3788 -9314.4043 -9314.4043 317.31854 317.31854 97187.52 97187.52 734.8084 734.8084 Loop time of 18.5676 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.82 Other | | 0.01982 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7005 ave 7005 max 7005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539976 ave 539976 max 539976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539976 Ave neighs/atom = 134.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.192935281303, Press = 0.519574140693782 next a jump SELF top label break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print 'not_converged' file output/vol_T313.15.out not_converged print "LAMMPS calculation completed" LAMMPS calculation completed quit 0