# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.039798453450203*${_u_distance} variable latticeconst_converted equal 4.039798453450203*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0397984534502 Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000840902 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65929.3958058168 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65929.3958058168*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65929.3958058168 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11391.493 -11391.493 -11553.364 -11553.364 313.15 313.15 65929.396 65929.396 2622.4479 2622.4479 1000 -11217.655 -11217.655 -11386.351 -11386.351 326.35232 326.35232 66884.835 66884.835 -979.24352 -979.24352 Loop time of 123.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.418 hours/ns, 8.071 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 | 122.85 | 122.85 | 122.85 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31049 | 0.31049 | 0.31049 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.59969 | 0.59969 | 0.59969 | 0.0 | 0.48 Other | | 0.1462 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11217.655 -11217.655 -11386.351 -11386.351 326.35232 326.35232 66884.835 66884.835 -979.24352 -979.24352 2000 -11228.863 -11228.863 -11387.727 -11387.727 307.33256 307.33256 66784.423 66784.423 -84.088403 -84.088403 Loop time of 112.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.121 hours/ns, 8.926 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.2 | 111.2 | 111.2 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18227 | 0.18227 | 0.18227 | 0.0 | 0.16 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.56666 | 0.56666 | 0.56666 | 0.0 | 0.51 Other | | 0.08136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58097e+06 ave 1.58097e+06 max 1.58097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580970 Ave neighs/atom = 395.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11228.863 -11228.863 -11387.727 -11387.727 307.33256 307.33256 66784.423 66784.423 -84.088403 -84.088403 3000 -11226.569 -11226.569 -11386.694 -11386.694 309.77346 309.77346 66743.197 66743.197 399.8142 399.8142 Loop time of 108.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.200 hours/ns, 9.198 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.81 | 107.81 | 107.81 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29072 | 0.29072 | 0.29072 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.53 | 0.53 | 0.53 | 0.0 | 0.49 Other | | 0.09081 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58502e+06 ave 1.58502e+06 max 1.58502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585016 Ave neighs/atom = 396.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11226.569 -11226.569 -11386.694 -11386.694 309.77346 309.77346 66743.197 66743.197 399.8142 399.8142 4000 -11224.614 -11224.614 -11386.656 -11386.656 313.48114 313.48114 66821.328 66821.328 -377.18838 -377.18838 Loop time of 117.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.662 hours/ns, 8.505 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.55 | 116.55 | 116.55 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28008 | 0.28008 | 0.28008 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.64822 | 0.64822 | 0.64822 | 0.0 | 0.55 Other | | 0.102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58607e+06 ave 1.58607e+06 max 1.58607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586074 Ave neighs/atom = 396.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11224.614 -11224.614 -11386.656 -11386.656 313.48114 313.48114 66821.328 66821.328 -377.18838 -377.18838 5000 -11228.15 -11228.15 -11387.834 -11387.834 308.9199 308.9199 66747.11 66747.11 338.86774 338.86774 Loop time of 112.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.202 hours/ns, 8.902 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.19 | 111.19 | 111.19 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29493 | 0.29493 | 0.29493 | 0.0 | 0.26 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.73359 | 0.73359 | 0.73359 | 0.0 | 0.65 Other | | 0.1139 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58321e+06 ave 1.58321e+06 max 1.58321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583212 Ave neighs/atom = 395.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.404576853097, Press = 461.127839917795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11228.15 -11228.15 -11387.834 -11387.834 308.9199 308.9199 66747.11 66747.11 338.86774 338.86774 6000 -11223.99 -11223.99 -11385.341 -11385.341 312.14391 312.14391 66739.856 66739.856 550.94404 550.94404 Loop time of 114.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.673 hours/ns, 8.770 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.08 | 113.08 | 113.08 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19194 | 0.19194 | 0.19194 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.66854 | 0.66854 | 0.66854 | 0.0 | 0.59 Other | | 0.08602 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58553e+06 ave 1.58553e+06 max 1.58553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585528 Ave neighs/atom = 396.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252895588648, Press = -14.1763680042444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11223.99 -11223.99 -11385.341 -11385.341 312.14391 312.14391 66739.856 66739.856 550.94404 550.94404 7000 -11227.159 -11227.159 -11388.638 -11388.638 312.39263 312.39263 66910.212 66910.212 -1493.3648 -1493.3648 Loop time of 110.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.823 hours/ns, 9.012 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.98 | 109.98 | 109.98 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28815 | 0.28815 | 0.28815 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.59429 | 0.59429 | 0.59429 | 0.0 | 0.54 Other | | 0.09949 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58631e+06 ave 1.58631e+06 max 1.58631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586308 Ave neighs/atom = 396.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932262992646, Press = 16.6060989479694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11227.159 -11227.159 -11388.638 -11388.638 312.39263 312.39263 66910.212 66910.212 -1493.3648 -1493.3648 8000 -11224.614 -11224.614 -11387.344 -11387.344 314.81143 314.81143 66718.255 66718.255 697.33991 697.33991 Loop time of 118.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.983 hours/ns, 8.422 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.74 | 117.74 | 117.74 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2958 | 0.2958 | 0.2958 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.6128 | 0.6128 | 0.6128 | 0.0 | 0.52 Other | | 0.08959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58069e+06 ave 1.58069e+06 max 1.58069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580686 Ave neighs/atom = 395.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.010179325659, Press = 14.2307934073218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11224.614 -11224.614 -11387.344 -11387.344 314.81143 314.81143 66718.255 66718.255 697.33991 697.33991 9000 -11220.316 -11220.316 -11383.715 -11383.715 316.10819 316.10819 66801.344 66801.344 -31.828969 -31.828969 Loop time of 113.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.663 hours/ns, 8.773 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113 | 113 | 113 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2667 | 0.2667 | 0.2667 | 0.0 | 0.23 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.69354 | 0.69354 | 0.69354 | 0.0 | 0.61 Other | | 0.02987 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58733e+06 ave 1.58733e+06 max 1.58733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587332 Ave neighs/atom = 396.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.009222491241, Press = 3.5230876770013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11220.316 -11220.316 -11383.715 -11383.715 316.10819 316.10819 66801.344 66801.344 -31.828969 -31.828969 10000 -11227.116 -11227.116 -11391.582 -11391.582 318.17145 318.17145 66795.141 66795.141 -295.2412 -295.2412 Loop time of 111.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 30.998 hours/ns, 8.961 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.82 | 110.82 | 110.82 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18949 | 0.18949 | 0.18949 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.52694 | 0.52694 | 0.52694 | 0.0 | 0.47 Other | | 0.06077 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58458e+06 ave 1.58458e+06 max 1.58458e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584584 Ave neighs/atom = 396.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.396784516422, Press = 6.05582548187019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11227.116 -11227.116 -11391.582 -11391.582 318.17145 318.17145 66795.141 66795.141 -295.2412 -295.2412 11000 -11227.127 -11227.127 -11388.26 -11388.26 311.7222 311.7222 66741.558 66741.558 402.68747 402.68747 Loop time of 100.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.847 | 99.847 | 99.847 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22703 | 0.22703 | 0.22703 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49458 | 0.49458 | 0.49458 | 0.0 | 0.49 Other | | 0.07571 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58394e+06 ave 1.58394e+06 max 1.58394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583938 Ave neighs/atom = 395.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.107082747838, Press = 3.94566500968308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11227.127 -11227.127 -11388.26 -11388.26 311.7222 311.7222 66741.558 66741.558 402.68747 402.68747 12000 -11221.685 -11221.685 -11385.934 -11385.934 317.75079 317.75079 66824.015 66824.015 -382.81807 -382.81807 Loop time of 115.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.038 hours/ns, 8.670 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.32 | 114.32 | 114.32 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27039 | 0.27039 | 0.27039 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.61428 | 0.61428 | 0.61428 | 0.0 | 0.53 Other | | 0.1347 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5855e+06 ave 1.5855e+06 max 1.5855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585504 Ave neighs/atom = 396.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.303834042148, Press = 0.607336252897246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11221.685 -11221.685 -11385.934 -11385.934 317.75079 317.75079 66824.015 66824.015 -382.81807 -382.81807 13000 -11226.976 -11226.976 -11387.337 -11387.337 310.22997 310.22997 66783.428 66783.428 -57.251137 -57.251137 Loop time of 97.4647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.074 hours/ns, 10.260 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.724 | 96.724 | 96.724 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.46833 | 0.46833 | 0.46833 | 0.0 | 0.48 Other | | 0.07834 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58362e+06 ave 1.58362e+06 max 1.58362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583618 Ave neighs/atom = 395.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407198465546, Press = 6.74759416556497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11226.976 -11226.976 -11387.337 -11387.337 310.22997 310.22997 66783.428 66783.428 -57.251137 -57.251137 14000 -11224.584 -11224.584 -11388.996 -11388.996 318.06615 318.06615 66712.858 66712.858 741.00283 741.00283 Loop time of 92.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.831 hours/ns, 10.754 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.141 | 92.141 | 92.141 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17961 | 0.17961 | 0.17961 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.57048 | 0.57048 | 0.57048 | 0.0 | 0.61 Other | | 0.09971 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58434e+06 ave 1.58434e+06 max 1.58434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584336 Ave neighs/atom = 396.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.589307598969, Press = 0.108924278860723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11224.584 -11224.584 -11388.996 -11388.996 318.06615 318.06615 66712.858 66712.858 741.00283 741.00283 15000 -11223.946 -11223.946 -11386.2 -11386.2 313.89116 313.89116 66881.666 66881.666 -1049.7167 -1049.7167 Loop time of 89.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.893 hours/ns, 11.159 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.915 | 88.915 | 88.915 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20763 | 0.20763 | 0.20763 | 0.0 | 0.23 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.45358 | 0.45358 | 0.45358 | 0.0 | 0.51 Other | | 0.03918 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58697e+06 ave 1.58697e+06 max 1.58697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586974 Ave neighs/atom = 396.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484601914999, Press = 1.1874417543283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11223.946 -11223.946 -11386.2 -11386.2 313.89116 313.89116 66881.666 66881.666 -1049.7167 -1049.7167 16000 -11225.372 -11225.372 -11388.567 -11388.567 315.71184 315.71184 66740.935 66740.935 427.2968 427.2968 Loop time of 79.2047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.001 hours/ns, 12.626 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.617 | 78.617 | 78.617 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42002 | 0.42002 | 0.42002 | 0.0 | 0.53 Other | | 0.0426 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5814e+06 ave 1.5814e+06 max 1.5814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581396 Ave neighs/atom = 395.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.460982010328, Press = 4.72156673405085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11225.372 -11225.372 -11388.567 -11388.567 315.71184 315.71184 66740.935 66740.935 427.2968 427.2968 17000 -11229.625 -11229.625 -11390.241 -11390.241 310.72211 310.72211 66744.211 66744.211 261.56778 261.56778 Loop time of 71.6817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.912 hours/ns, 13.951 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.985 | 70.985 | 70.985 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21877 | 0.21877 | 0.21877 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40088 | 0.40088 | 0.40088 | 0.0 | 0.56 Other | | 0.07729 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58593e+06 ave 1.58593e+06 max 1.58593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585934 Ave neighs/atom = 396.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.455818888411, Press = 0.110287446005146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11229.625 -11229.625 -11390.241 -11390.241 310.72211 310.72211 66744.211 66744.211 261.56778 261.56778 18000 -11220.071 -11220.071 -11385.557 -11385.557 320.14363 320.14363 66821.754 66821.754 -294.2588 -294.2588 Loop time of 69.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.378 hours/ns, 14.334 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.109 | 69.109 | 69.109 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40795 | 0.40795 | 0.40795 | 0.0 | 0.58 Other | | 0.09139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585808 Ave neighs/atom = 396.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461682614853, Press = 2.15283791308405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11220.071 -11220.071 -11385.557 -11385.557 320.14363 320.14363 66821.754 66821.754 -294.2588 -294.2588 19000 -11227.683 -11227.683 -11389.814 -11389.814 313.65331 313.65331 66751.381 66751.381 234.92726 234.92726 Loop time of 65.63 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.231 hours/ns, 15.237 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.012 | 65.012 | 65.012 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16331 | 0.16331 | 0.16331 | 0.0 | 0.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36332 | 0.36332 | 0.36332 | 0.0 | 0.55 Other | | 0.09151 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58312e+06 ave 1.58312e+06 max 1.58312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583124 Ave neighs/atom = 395.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548371154478, Press = 1.7468395855183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11227.683 -11227.683 -11389.814 -11389.814 313.65331 313.65331 66751.381 66751.381 234.92726 234.92726 20000 -11222.939 -11222.939 -11385.95 -11385.95 315.35462 315.35462 66790.001 66790.001 -34.307605 -34.307605 Loop time of 64.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.019 hours/ns, 15.416 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.348 | 64.348 | 64.348 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34548 | 0.34548 | 0.34548 | 0.0 | 0.53 Other | | 0.02963 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58585e+06 ave 1.58585e+06 max 1.58585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585852 Ave neighs/atom = 396.463 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.606980954271, Press = 0.46792412641197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11222.939 -11222.939 -11385.95 -11385.95 315.35462 315.35462 66790.001 66790.001 -34.307605 -34.307605 21000 -11227.177 -11227.177 -11386.827 -11386.827 308.85475 308.85475 66830.799 66830.799 -557.88607 -557.88607 Loop time of 72.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.042 hours/ns, 13.860 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.569 | 71.569 | 71.569 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38155 | 0.38155 | 0.38155 | 0.0 | 0.53 Other | | 0.06131 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58493e+06 ave 1.58493e+06 max 1.58493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584930 Ave neighs/atom = 396.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.668852220754, Press = 2.72436161573702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11227.177 -11227.177 -11386.827 -11386.827 308.85475 308.85475 66830.799 66830.799 -557.88607 -557.88607 22000 -11225.832 -11225.832 -11386.507 -11386.507 310.83586 310.83586 66664.097 66664.097 1301.2873 1301.2873 Loop time of 65.6796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.244 hours/ns, 15.225 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.121 | 65.121 | 65.121 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.50 Other | | 0.02954 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58322e+06 ave 1.58322e+06 max 1.58322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583216 Ave neighs/atom = 395.804 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.635794095235, Press = 1.14535041476656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11225.832 -11225.832 -11386.507 -11386.507 310.83586 310.83586 66664.097 66664.097 1301.2873 1301.2873 23000 -11222.122 -11222.122 -11385.889 -11385.889 316.81907 316.81907 66860.538 66860.538 -754.66893 -754.66893 Loop time of 68.069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.908 hours/ns, 14.691 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.484 | 67.484 | 67.484 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.43647 | 0.43647 | 0.43647 | 0.0 | 0.64 Other | | 0.0295 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58945e+06 ave 1.58945e+06 max 1.58945e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589450 Ave neighs/atom = 397.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636881558861, Press = -0.414136344252451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11222.122 -11222.122 -11385.889 -11385.889 316.81907 316.81907 66860.538 66860.538 -754.66893 -754.66893 24000 -11227.295 -11227.295 -11387.839 -11387.839 310.58223 310.58223 66778.701 66778.701 0.60619672 0.60619672 Loop time of 76.7436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.318 hours/ns, 13.030 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.049 | 76.049 | 76.049 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21282 | 0.21282 | 0.21282 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.43431 | 0.43431 | 0.43431 | 0.0 | 0.57 Other | | 0.04753 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58211e+06 ave 1.58211e+06 max 1.58211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582106 Ave neighs/atom = 395.526 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.667846968824, Press = 2.26872377552047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11227.295 -11227.295 -11387.839 -11387.839 310.58223 310.58223 66778.701 66778.701 0.60619672 0.60619672 25000 -11224.443 -11224.443 -11384.802 -11384.802 310.22463 310.22463 66762.889 66762.889 271.40244 271.40244 Loop time of 64.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.945 hours/ns, 15.480 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.999 | 63.999 | 63.999 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 0.24 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41585 | 0.41585 | 0.41585 | 0.0 | 0.64 Other | | 0.02979 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58464e+06 ave 1.58464e+06 max 1.58464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584638 Ave neighs/atom = 396.159 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.735645020959, Press = 0.547358801185162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11224.443 -11224.443 -11384.802 -11384.802 310.22463 310.22463 66762.889 66762.889 271.40244 271.40244 26000 -11223.699 -11223.699 -11385.233 -11385.233 312.4979 312.4979 66787.466 66787.466 6.322175 6.322175 Loop time of 63.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.760 hours/ns, 15.640 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.377 | 63.377 | 63.377 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18445 | 0.18445 | 0.18445 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31948 | 0.31948 | 0.31948 | 0.0 | 0.50 Other | | 0.05547 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585936 Ave neighs/atom = 396.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.712356956464, Press = 1.04131519450275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11223.699 -11223.699 -11385.233 -11385.233 312.4979 312.4979 66787.466 66787.466 6.322175 6.322175 27000 -11227.236 -11227.236 -11392.815 -11392.815 320.32229 320.32229 66778.068 66778.068 -143.99732 -143.99732 Loop time of 86.1674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.935 hours/ns, 11.605 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.412 | 85.412 | 85.412 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22802 | 0.22802 | 0.22802 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.46457 | 0.46457 | 0.46457 | 0.0 | 0.54 Other | | 0.06262 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58557e+06 ave 1.58557e+06 max 1.58557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585570 Ave neighs/atom = 396.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.718615537674, Press = 0.709297209592167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11227.236 -11227.236 -11392.815 -11392.815 320.32229 320.32229 66778.068 66778.068 -143.99732 -143.99732 28000 -11224.091 -11224.091 -11386.883 -11386.883 314.93358 314.93358 66817.158 66817.158 -353.4855 -353.4855 Loop time of 61.5068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.258 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.011 | 61.011 | 61.011 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.21 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.31105 | 0.31105 | 0.31105 | 0.0 | 0.51 Other | | 0.05794 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58482e+06 ave 1.58482e+06 max 1.58482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584816 Ave neighs/atom = 396.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.608428760358, Press = 0.654629351851299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11224.091 -11224.091 -11386.883 -11386.883 314.93358 314.93358 66817.158 66817.158 -353.4855 -353.4855 29000 -11227.556 -11227.556 -11386.905 -11386.905 308.27033 308.27033 66744.224 66744.224 386.31128 386.31128 Loop time of 63.0205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.506 hours/ns, 15.868 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.51 | 62.51 | 62.51 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.23 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33838 | 0.33838 | 0.33838 | 0.0 | 0.54 Other | | 0.02923 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58399e+06 ave 1.58399e+06 max 1.58399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583986 Ave neighs/atom = 395.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.591023847631, Press = 1.86569329888987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11227.556 -11227.556 -11386.905 -11386.905 308.27033 308.27033 66744.224 66744.224 386.31128 386.31128 30000 -11227.229 -11227.229 -11390.243 -11390.243 315.36094 315.36094 66734.589 66734.589 407.86654 407.86654 Loop time of 59.0944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.415 hours/ns, 16.922 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.649 | 58.649 | 58.649 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29627 | 0.29627 | 0.29627 | 0.0 | 0.50 Other | | 0.04366 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58588e+06 ave 1.58588e+06 max 1.58588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585882 Ave neighs/atom = 396.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.559973816702, Press = -0.306141585911002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11227.229 -11227.229 -11390.243 -11390.243 315.36094 315.36094 66734.589 66734.589 407.86654 407.86654 31000 -11228.76 -11228.76 -11387.296 -11387.296 306.69815 306.69815 66880.185 66880.185 -1118.9619 -1118.9619 Loop time of 59.8483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.625 hours/ns, 16.709 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.438 | 59.438 | 59.438 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26729 | 0.26729 | 0.26729 | 0.0 | 0.45 Other | | 0.04254 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58635e+06 ave 1.58635e+06 max 1.58635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586352 Ave neighs/atom = 396.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.551803095864, Press = 0.77923138117612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11228.76 -11228.76 -11387.296 -11387.296 306.69815 306.69815 66880.185 66880.185 -1118.9619 -1118.9619 32000 -11221.259 -11221.259 -11384.41 -11384.41 315.62528 315.62528 66704.26 66704.26 986.40938 986.40938 Loop time of 58.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.151 hours/ns, 17.199 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.612 | 57.612 | 57.612 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3398 | 0.3398 | 0.3398 | 0.0 | 0.58 Other | | 0.0293 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58186e+06 ave 1.58186e+06 max 1.58186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581856 Ave neighs/atom = 395.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.553610841668, Press = 1.82367506743475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11221.259 -11221.259 -11384.41 -11384.41 315.62528 315.62528 66704.26 66704.26 986.40938 986.40938 33000 -11227.517 -11227.517 -11387.772 -11387.772 310.02367 310.02367 66773.23 66773.23 60.142123 60.142123 Loop time of 57.8043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.057 hours/ns, 17.300 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.363 | 57.363 | 57.363 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 0.51 Other | | 0.02966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58804e+06 ave 1.58804e+06 max 1.58804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588036 Ave neighs/atom = 397.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.596586090298, Press = -0.383500289629434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11227.517 -11227.517 -11387.772 -11387.772 310.02367 310.02367 66773.23 66773.23 60.142123 60.142123 34000 -11218.511 -11218.511 -11383.342 -11383.342 318.87678 318.87678 66839.659 66839.659 -430.71047 -430.71047 Loop time of 57.4767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.966 hours/ns, 17.398 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.998 | 56.998 | 56.998 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3009 | 0.3009 | 0.3009 | 0.0 | 0.52 Other | | 0.02929 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58487e+06 ave 1.58487e+06 max 1.58487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584870 Ave neighs/atom = 396.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.640584371711, Press = 0.90101158253827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11218.511 -11218.511 -11383.342 -11383.342 318.87678 318.87678 66839.659 66839.659 -430.71047 -430.71047 35000 -11228.696 -11228.696 -11387.547 -11387.547 307.30947 307.30947 66735.294 66735.294 464.57379 464.57379 Loop time of 56.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.664 hours/ns, 17.733 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.937 | 55.937 | 55.937 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28882 | 0.28882 | 0.28882 | 0.0 | 0.51 Other | | 0.04135 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58303e+06 ave 1.58303e+06 max 1.58303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583028 Ave neighs/atom = 395.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.653646483412, Press = 0.768360193141885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11228.696 -11228.696 -11387.547 -11387.547 307.30947 307.30947 66735.294 66735.294 464.57379 464.57379 36000 -11227.01 -11227.01 -11386.219 -11386.219 307.99931 307.99931 66786.913 66786.913 -67.779069 -67.779069 Loop time of 55.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.436 hours/ns, 17.995 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.118 | 55.118 | 55.118 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.21 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29173 | 0.29173 | 0.29173 | 0.0 | 0.52 Other | | 0.04236 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5863e+06 ave 1.5863e+06 max 1.5863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586298 Ave neighs/atom = 396.575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.661082318818, Press = 0.291362919260813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11227.01 -11227.01 -11386.219 -11386.219 307.99931 307.99931 66786.913 66786.913 -67.779069 -67.779069 37000 -11225.403 -11225.403 -11387.361 -11387.361 313.31973 313.31973 66791.285 66791.285 -88.317631 -88.317631 Loop time of 59.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.464 ns/day, 16.394 hours/ns, 16.944 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.587 | 58.587 | 58.587 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.16 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.30686 | 0.30686 | 0.30686 | 0.0 | 0.52 Other | | 0.03014 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58496e+06 ave 1.58496e+06 max 1.58496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584962 Ave neighs/atom = 396.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.617136067339, Press = 0.717071417268389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11225.403 -11225.403 -11387.361 -11387.361 313.31973 313.31973 66791.285 66791.285 -88.317631 -88.317631 38000 -11230.789 -11230.789 -11391.442 -11391.442 310.79228 310.79228 66753.361 66753.361 141.65917 141.65917 Loop time of 51.9214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.423 hours/ns, 19.260 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.491 | 51.491 | 51.491 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28247 | 0.28247 | 0.28247 | 0.0 | 0.54 Other | | 0.02945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58479e+06 ave 1.58479e+06 max 1.58479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584786 Ave neighs/atom = 396.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.587511612929, Press = 0.373346911572165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11230.789 -11230.789 -11391.442 -11391.442 310.79228 310.79228 66753.361 66753.361 141.65917 141.65917 39000 -11226.014 -11226.014 -11386.711 -11386.711 310.87943 310.87943 66794.059 66794.059 -131.71476 -131.71476 Loop time of 51.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.171 hours/ns, 19.602 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.647 | 50.647 | 50.647 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09243 | 0.09243 | 0.09243 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.48 Other | | 0.02924 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58565e+06 ave 1.58565e+06 max 1.58565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585648 Ave neighs/atom = 396.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.503409125439, Press = 0.233545839139203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11226.014 -11226.014 -11386.711 -11386.711 310.87943 310.87943 66794.059 66794.059 -131.71476 -131.71476 40000 -11228.767 -11228.767 -11387.131 -11387.131 306.36597 306.36597 66769.757 66769.757 65.905924 65.905924 Loop time of 55.4199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.394 hours/ns, 18.044 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.983 | 54.983 | 54.983 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.55 Other | | 0.02952 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58492e+06 ave 1.58492e+06 max 1.58492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584920 Ave neighs/atom = 396.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.500738816727, Press = 0.853258931824234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11228.767 -11228.767 -11387.131 -11387.131 306.36597 306.36597 66769.757 66769.757 65.905924 65.905924 41000 -11224.401 -11224.401 -11386.327 -11386.327 313.25745 313.25745 66717.509 66717.509 756.45707 756.45707 Loop time of 52.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.655 ns/day, 14.503 hours/ns, 19.153 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.738 | 51.738 | 51.738 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2726 | 0.2726 | 0.2726 | 0.0 | 0.52 Other | | 0.0426 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585754 Ave neighs/atom = 396.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.473235052685, Press = -0.260038811040509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11224.401 -11224.401 -11386.327 -11386.327 313.25745 313.25745 66717.509 66717.509 756.45707 756.45707 42000 -11224.497 -11224.497 -11386.978 -11386.978 314.32989 314.32989 66908.791 66908.791 -1391.4113 -1391.4113 Loop time of 52.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.550 hours/ns, 19.091 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.927 | 51.927 | 51.927 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30484 | 0.30484 | 0.30484 | 0.0 | 0.58 Other | | 0.04256 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58719e+06 ave 1.58719e+06 max 1.58719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587192 Ave neighs/atom = 396.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418165058642, Press = 0.292503030693392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11224.497 -11224.497 -11386.978 -11386.978 314.32989 314.32989 66908.791 66908.791 -1391.4113 -1391.4113 43000 -11227.697 -11227.697 -11391.239 -11391.239 316.38353 316.38353 66716.72 66716.72 575.62056 575.62056 Loop time of 51.5548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.126 | 51.126 | 51.126 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092974 | 0.092974 | 0.092974 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.56 Other | | 0.04717 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58067e+06 ave 1.58067e+06 max 1.58067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580668 Ave neighs/atom = 395.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.419009587141, Press = 1.22958664205109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11227.697 -11227.697 -11391.239 -11391.239 316.38353 316.38353 66716.72 66716.72 575.62056 575.62056 44000 -11223.441 -11223.441 -11387.441 -11387.441 317.26988 317.26988 66769.406 66769.406 158.25929 158.25929 Loop time of 57.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.924 hours/ns, 17.444 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.806 | 56.806 | 56.806 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35451 | 0.35451 | 0.35451 | 0.0 | 0.62 Other | | 0.04226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58689e+06 ave 1.58689e+06 max 1.58689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586890 Ave neighs/atom = 396.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471618622899, Press = -0.0516168582268871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11223.441 -11223.441 -11387.441 -11387.441 317.26988 317.26988 66769.406 66769.406 158.25929 158.25929 45000 -11225.25 -11225.25 -11385.697 -11385.697 310.39636 310.39636 66804.738 66804.738 -199.36488 -199.36488 Loop time of 47.9011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.306 hours/ns, 20.876 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.515 | 47.515 | 47.515 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098923 | 0.098923 | 0.098923 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25826 | 0.25826 | 0.25826 | 0.0 | 0.54 Other | | 0.0293 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475746575016, Press = 0.500270224383504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11225.25 -11225.25 -11385.697 -11385.697 310.39636 310.39636 66804.738 66804.738 -199.36488 -199.36488 46000 -11225.783 -11225.783 -11387.64 -11387.64 313.12383 313.12383 66753.131 66753.131 272.2922 272.2922 Loop time of 56.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.747 hours/ns, 17.640 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.254 | 56.254 | 56.254 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28469 | 0.28469 | 0.28469 | 0.0 | 0.50 Other | | 0.02962 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58432e+06 ave 1.58432e+06 max 1.58432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584324 Ave neighs/atom = 396.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.526881530499, Press = 0.328895269180172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11225.783 -11225.783 -11387.64 -11387.64 313.12383 313.12383 66753.131 66753.131 272.2922 272.2922 47000 -11223.317 -11223.317 -11389.419 -11389.419 321.33578 321.33578 66809.984 66809.984 -333.90331 -333.90331 Loop time of 53.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.817 | 52.817 | 52.817 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24468 | 0.24468 | 0.24468 | 0.0 | 0.46 Other | | 0.02963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58603e+06 ave 1.58603e+06 max 1.58603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586032 Ave neighs/atom = 396.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.513009102173, Press = 0.185751992789653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11223.317 -11223.317 -11389.419 -11389.419 321.33578 321.33578 66809.984 66809.984 -333.90331 -333.90331 48000 -11225.144 -11225.144 -11387.091 -11387.091 313.29659 313.29659 66770.297 66770.297 155.66527 155.66527 Loop time of 54.4339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.587 ns/day, 15.121 hours/ns, 18.371 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.968 | 53.968 | 53.968 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27344 | 0.27344 | 0.27344 | 0.0 | 0.50 Other | | 0.06868 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58404e+06 ave 1.58404e+06 max 1.58404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584036 Ave neighs/atom = 396.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479258437961, Press = 0.545957639510939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11225.144 -11225.144 -11387.091 -11387.091 313.29659 313.29659 66770.297 66770.297 155.66527 155.66527 49000 -11229.594 -11229.594 -11389.722 -11389.722 309.78014 309.78014 66738.541 66738.541 364.97604 364.97604 Loop time of 49.9976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.888 hours/ns, 20.001 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.553 | 49.553 | 49.553 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30457 | 0.30457 | 0.30457 | 0.0 | 0.61 Other | | 0.02933 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58522e+06 ave 1.58522e+06 max 1.58522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585222 Ave neighs/atom = 396.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41938776888, Press = -0.0158168788725096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11229.594 -11229.594 -11389.722 -11389.722 309.78014 309.78014 66738.541 66738.541 364.97604 364.97604 50000 -11227.784 -11227.784 -11389.014 -11389.014 311.91081 311.91081 66881.67 66881.67 -1178.3398 -1178.3398 Loop time of 52.1749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.493 hours/ns, 19.166 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.713 | 51.713 | 51.713 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.31287 | 0.31287 | 0.31287 | 0.0 | 0.60 Other | | 0.02938 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58605e+06 ave 1.58605e+06 max 1.58605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586050 Ave neighs/atom = 396.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406310230823, Press = 0.117736842328083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11227.784 -11227.784 -11389.014 -11389.014 311.91081 311.91081 66881.67 66881.67 -1178.3398 -1178.3398 51000 -11220.542 -11220.542 -11384.07 -11384.07 316.35542 316.35542 66733.001 66733.001 664.49595 664.49595 Loop time of 51.386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.461 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.889 | 50.889 | 50.889 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34464 | 0.34464 | 0.34464 | 0.0 | 0.67 Other | | 0.0501 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58128e+06 ave 1.58128e+06 max 1.58128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581282 Ave neighs/atom = 395.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.431342909435, Press = 0.984889131039955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11220.542 -11220.542 -11384.07 -11384.07 316.35542 316.35542 66733.001 66733.001 664.49595 664.49595 52000 -11226.73 -11226.73 -11386.938 -11386.938 309.93353 309.93353 66747.593 66747.593 347.72693 347.72693 Loop time of 59.0658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.407 hours/ns, 16.930 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.468 | 58.468 | 58.468 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39389 | 0.39389 | 0.39389 | 0.0 | 0.67 Other | | 0.02953 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586912 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443622125809, Press = -0.40502756255398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11226.73 -11226.73 -11386.938 -11386.938 309.93353 309.93353 66747.593 66747.593 347.72693 347.72693 53000 -11222.885 -11222.885 -11386.164 -11386.164 315.87483 315.87483 66853.249 66853.249 -711.54044 -711.54044 Loop time of 48.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.582 hours/ns, 20.453 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.539 | 48.539 | 48.539 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092875 | 0.092875 | 0.092875 | 0.0 | 0.19 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 0.23254 | 0.23254 | 0.23254 | 0.0 | 0.48 Other | | 0.02943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586476 Ave neighs/atom = 396.619 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.483401637936, Press = 0.383452440092661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11222.885 -11222.885 -11386.164 -11386.164 315.87483 315.87483 66853.249 66853.249 -711.54044 -711.54044 54000 -11225.435 -11225.435 -11386.338 -11386.338 311.27776 311.27776 66756.248 66756.248 300.67779 300.67779 Loop time of 61.207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.002 hours/ns, 16.338 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.681 | 60.681 | 60.681 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15508 | 0.15508 | 0.15508 | 0.0 | 0.25 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.34168 | 0.34168 | 0.34168 | 0.0 | 0.56 Other | | 0.02949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58223e+06 ave 1.58223e+06 max 1.58223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582232 Ave neighs/atom = 395.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.454041229087, Press = 0.389805927377645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11225.435 -11225.435 -11386.338 -11386.338 311.27776 311.27776 66756.248 66756.248 300.67779 300.67779 55000 -11233.17 -11233.17 -11391.135 -11391.135 305.59304 305.59304 66758.595 66758.595 22.529075 22.529075 Loop time of 53.9668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.991 hours/ns, 18.530 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.516 | 53.516 | 53.516 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31116 | 0.31116 | 0.31116 | 0.0 | 0.58 Other | | 0.02941 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58611e+06 ave 1.58611e+06 max 1.58611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586110 Ave neighs/atom = 396.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.420647797325, Press = -0.00824183302782421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11233.17 -11233.17 -11391.135 -11391.135 305.59304 305.59304 66758.595 66758.595 22.529075 22.529075 56000 -11222.937 -11222.937 -11386.034 -11386.034 315.52256 315.52256 66816.968 66816.968 -317.0518 -317.0518 Loop time of 55.3231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.368 hours/ns, 18.076 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.847 | 54.847 | 54.847 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30928 | 0.30928 | 0.30928 | 0.0 | 0.56 Other | | 0.02949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58559e+06 ave 1.58559e+06 max 1.58559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585586 Ave neighs/atom = 396.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.386831198048, Press = 0.416856496382161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11222.937 -11222.937 -11386.034 -11386.034 315.52256 315.52256 66816.968 66816.968 -317.0518 -317.0518 57000 -11227.004 -11227.004 -11388.702 -11388.702 312.81433 312.81433 66678.21 66678.21 1057.4187 1057.4187 Loop time of 59.0428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.463 ns/day, 16.401 hours/ns, 16.937 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.496 | 58.496 | 58.496 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.27 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 0.58 Other | | 0.0457 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58365e+06 ave 1.58365e+06 max 1.58365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583648 Ave neighs/atom = 395.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.388213532529, Press = 0.248115879637566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11227.004 -11227.004 -11388.702 -11388.702 312.81433 312.81433 66678.21 66678.21 1057.4187 1057.4187 58000 -11226.203 -11226.203 -11388.362 -11388.362 313.70905 313.70905 66870.555 66870.555 -1028.7535 -1028.7535 Loop time of 49.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.879 hours/ns, 20.015 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.581 | 49.581 | 49.581 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092931 | 0.092931 | 0.092931 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.52 Other | | 0.02978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58854e+06 ave 1.58854e+06 max 1.58854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588538 Ave neighs/atom = 397.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.416508018367, Press = -0.423293795657857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11226.203 -11226.203 -11388.362 -11388.362 313.70905 313.70905 66870.555 66870.555 -1028.7535 -1028.7535 59000 -11222.6 -11222.6 -11386.141 -11386.141 316.38073 316.38073 66788.838 66788.838 -23.48026 -23.48026 Loop time of 57.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.947 hours/ns, 17.419 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.93 | 56.93 | 56.93 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31207 | 0.31207 | 0.31207 | 0.0 | 0.54 Other | | 0.02987 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58158e+06 ave 1.58158e+06 max 1.58158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581578 Ave neighs/atom = 395.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430824254437, Press = 0.898926308470448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11222.6 -11222.6 -11386.141 -11386.141 316.38073 316.38073 66788.838 66788.838 -23.48026 -23.48026 60000 -11228.585 -11228.585 -11389.426 -11389.426 311.1577 311.1577 66715.197 66715.197 611.13691 611.13691 Loop time of 52.1376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.483 hours/ns, 19.180 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.725 | 51.725 | 51.725 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2757 | 0.2757 | 0.2757 | 0.0 | 0.53 Other | | 0.02964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584596 Ave neighs/atom = 396.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.431366885682, Press = -0.0144301311358628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11228.585 -11228.585 -11389.426 -11389.426 311.1577 311.1577 66715.197 66715.197 611.13691 611.13691 61000 -11223.97 -11223.97 -11386.738 -11386.738 314.88561 314.88561 66819.344 66819.344 -384.67566 -384.67566 Loop time of 56.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.795 hours/ns, 17.587 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.374 | 56.374 | 56.374 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 0.50 Other | | 0.06902 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58738e+06 ave 1.58738e+06 max 1.58738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587378 Ave neighs/atom = 396.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430468751097, Press = 0.140355241830293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11223.97 -11223.97 -11386.738 -11386.738 314.88561 314.88561 66819.344 66819.344 -384.67566 -384.67566 62000 -11228.407 -11228.407 -11390.354 -11390.354 313.29723 313.29723 66761.565 66761.565 67.573739 67.573739 Loop time of 56.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.537 ns/day, 15.614 hours/ns, 17.791 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.772 | 55.772 | 55.772 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.48 Other | | 0.05156 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58396e+06 ave 1.58396e+06 max 1.58396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583956 Ave neighs/atom = 395.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424168219898, Press = 0.316240281669959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11228.407 -11228.407 -11390.354 -11390.354 313.29723 313.29723 66761.565 66761.565 67.573739 67.573739 63000 -11226.152 -11226.152 -11384.296 -11384.296 305.93985 305.93985 66783.203 66783.203 35.085673 35.085673 Loop time of 55.8757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.546 ns/day, 15.521 hours/ns, 17.897 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.403 | 55.403 | 55.403 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32868 | 0.32868 | 0.32868 | 0.0 | 0.59 Other | | 0.0297 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58563e+06 ave 1.58563e+06 max 1.58563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585628 Ave neighs/atom = 396.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44897996798, Press = 0.0716280876276755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11226.152 -11226.152 -11384.296 -11384.296 305.93985 305.93985 66783.203 66783.203 35.085673 35.085673 64000 -11221.318 -11221.318 -11386.345 -11386.345 319.25692 319.25692 66807.766 66807.766 -196.82963 -196.82963 Loop time of 47.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.806 ns/day, 13.286 hours/ns, 20.907 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.425 | 47.425 | 47.425 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092756 | 0.092756 | 0.092756 | 0.0 | 0.19 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.28363 | 0.28363 | 0.28363 | 0.0 | 0.59 Other | | 0.02974 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584864 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455296847203, Press = 0.36821606816155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11221.318 -11221.318 -11386.345 -11386.345 319.25692 319.25692 66807.766 66807.766 -196.82963 -196.82963 65000 -11229.854 -11229.854 -11389.201 -11389.201 308.26749 308.26749 66703.078 66703.078 726.77154 726.77154 Loop time of 46.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.141 | 46.141 | 46.141 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25186 | 0.25186 | 0.25186 | 0.0 | 0.54 Other | | 0.02943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584602 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.476001527498, Press = 0.176330730665413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11229.854 -11229.854 -11389.201 -11389.201 308.26749 308.26749 66703.078 66703.078 726.77154 726.77154 66000 -11230.154 -11230.154 -11389.178 -11389.178 307.64204 307.64204 66817.265 66817.265 -497.9339 -497.9339 Loop time of 45.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.761 hours/ns, 21.767 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.561 | 45.561 | 45.561 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24557 | 0.24557 | 0.24557 | 0.0 | 0.53 Other | | 0.02967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58738e+06 ave 1.58738e+06 max 1.58738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587376 Ave neighs/atom = 396.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.462697878301, Press = -0.271088752897455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11230.154 -11230.154 -11389.178 -11389.178 307.64204 307.64204 66817.265 66817.265 -497.9339 -497.9339 67000 -11228.142 -11228.142 -11390.321 -11390.321 313.74602 313.74602 66801.581 66801.581 -354.1906 -354.1906 Loop time of 45.9119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.548 | 45.548 | 45.548 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093399 | 0.093399 | 0.093399 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.24067 | 0.24067 | 0.24067 | 0.0 | 0.52 Other | | 0.02931 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58297e+06 ave 1.58297e+06 max 1.58297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582972 Ave neighs/atom = 395.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.464093222367, Press = 0.586092719288951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11228.142 -11228.142 -11390.321 -11390.321 313.74602 313.74602 66801.581 66801.581 -354.1906 -354.1906 68000 -11219.406 -11219.406 -11386.229 -11386.229 322.73009 322.73009 66718.727 66718.727 856.01995 856.01995 Loop time of 51.2363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.232 hours/ns, 19.517 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.857 | 50.857 | 50.857 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092206 | 0.092206 | 0.092206 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25735 | 0.25735 | 0.25735 | 0.0 | 0.50 Other | | 0.02935 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58402e+06 ave 1.58402e+06 max 1.58402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584020 Ave neighs/atom = 396.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479436158264, Press = -0.107624394237699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11219.406 -11219.406 -11386.229 -11386.229 322.73009 322.73009 66718.727 66718.727 856.01995 856.01995 69000 -11227.432 -11227.432 -11388.11 -11388.11 310.84303 310.84303 66903.43 66903.43 -1388.503 -1388.503 Loop time of 55.292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.359 hours/ns, 18.086 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.825 | 54.825 | 54.825 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29925 | 0.29925 | 0.29925 | 0.0 | 0.54 Other | | 0.04251 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58705e+06 ave 1.58705e+06 max 1.58705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587052 Ave neighs/atom = 396.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.492923245902, Press = -0.241069916661922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11227.432 -11227.432 -11388.11 -11388.11 310.84303 310.84303 66903.43 66903.43 -1388.503 -1388.503 70000 -11220.859 -11220.859 -11387.181 -11387.181 321.76011 321.76011 66755.912 66755.912 389.90074 389.90074 Loop time of 43.8875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.191 hours/ns, 22.786 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.534 | 43.534 | 43.534 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09228 | 0.09228 | 0.09228 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23157 | 0.23157 | 0.23157 | 0.0 | 0.53 Other | | 0.02934 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5808e+06 ave 1.5808e+06 max 1.5808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580802 Ave neighs/atom = 395.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519758109621, Press = 0.983907510938509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11220.859 -11220.859 -11387.181 -11387.181 321.76011 321.76011 66755.912 66755.912 389.90074 389.90074 71000 -11227.981 -11227.981 -11389.243 -11389.243 311.97339 311.97339 66751.868 66751.868 244.25079 244.25079 Loop time of 50.1945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.943 hours/ns, 19.922 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.741 | 49.741 | 49.741 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27001 | 0.27001 | 0.27001 | 0.0 | 0.54 Other | | 0.05797 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58574e+06 ave 1.58574e+06 max 1.58574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585736 Ave neighs/atom = 396.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.539210898109, Press = -0.137486117445805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11227.981 -11227.981 -11389.243 -11389.243 311.97339 311.97339 66751.868 66751.868 244.25079 244.25079 72000 -11224.41 -11224.41 -11388.39 -11388.39 317.22938 317.22938 66825.64 66825.64 -488.53425 -488.53425 Loop time of 48.7 on 1 procs for 1000 steps with 4000 atoms Performance: 1.774 ns/day, 13.528 hours/ns, 20.534 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.293 | 48.293 | 48.293 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25047 | 0.25047 | 0.25047 | 0.0 | 0.51 Other | | 0.02997 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585814 Ave neighs/atom = 396.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.546739715762, Press = 0.177566678519711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11224.41 -11224.41 -11388.39 -11388.39 317.22938 317.22938 66825.64 66825.64 -488.53425 -488.53425 73000 -11228.713 -11228.713 -11391.58 -11391.58 315.07718 315.07718 66719.164 66719.164 506.64146 506.64146 Loop time of 46.9437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.040 hours/ns, 21.302 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.535 | 46.535 | 46.535 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25961 | 0.25961 | 0.25961 | 0.0 | 0.55 Other | | 0.02992 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58236e+06 ave 1.58236e+06 max 1.58236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582358 Ave neighs/atom = 395.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.535026273761, Press = 0.273935311460129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11228.713 -11228.713 -11391.58 -11391.58 315.07718 315.07718 66719.164 66719.164 506.64146 506.64146 74000 -11225.194 -11225.194 -11389.191 -11389.191 317.26294 317.26294 66806.34 66806.34 -306.08392 -306.08392 Loop time of 46.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.877 hours/ns, 21.571 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.003 | 46.003 | 46.003 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092764 | 0.092764 | 0.092764 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23382 | 0.23382 | 0.23382 | 0.0 | 0.50 Other | | 0.02943 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58683e+06 ave 1.58683e+06 max 1.58683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586828 Ave neighs/atom = 396.707 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.524826982873, Press = -0.518935630560663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11225.194 -11225.194 -11389.191 -11389.191 317.26294 317.26294 66806.34 66806.34 -306.08392 -306.08392 75000 -11229.855 -11229.855 -11389.636 -11389.636 309.10778 309.10778 66865.93 66865.93 -1065.2107 -1065.2107 Loop time of 46.4335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.898 hours/ns, 21.536 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.05 | 46.05 | 46.05 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24663 | 0.24663 | 0.24663 | 0.0 | 0.53 Other | | 0.03 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5837e+06 ave 1.5837e+06 max 1.5837e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583702 Ave neighs/atom = 395.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.498611521894, Press = 0.776050407278281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11229.855 -11229.855 -11389.636 -11389.636 309.10778 309.10778 66865.93 66865.93 -1065.2107 -1065.2107 76000 -11224.065 -11224.065 -11386.75 -11386.75 314.72615 314.72615 66678.092 66678.092 1187.567 1187.567 Loop time of 47.0192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.838 ns/day, 13.061 hours/ns, 21.268 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.66 | 46.66 | 46.66 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093694 | 0.093694 | 0.093694 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23549 | 0.23549 | 0.23549 | 0.0 | 0.50 Other | | 0.02995 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58219e+06 ave 1.58219e+06 max 1.58219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582188 Ave neighs/atom = 395.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479402018763, Press = 0.18552000454332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11224.065 -11224.065 -11386.75 -11386.75 314.72615 314.72615 66678.092 66678.092 1187.567 1187.567 77000 -11231.779 -11231.779 -11389.944 -11389.944 305.98045 305.98045 66813.095 66813.095 -518.77027 -518.77027 Loop time of 46.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.379 | 46.379 | 46.379 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23274 | 0.23274 | 0.23274 | 0.0 | 0.50 Other | | 0.0298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58852e+06 ave 1.58852e+06 max 1.58852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588520 Ave neighs/atom = 397.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.46091760128, Press = -0.173716919341683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11231.779 -11231.779 -11389.944 -11389.944 305.98045 305.98045 66813.095 66813.095 -518.77027 -518.77027 78000 -11224.833 -11224.833 -11388.797 -11388.797 317.20035 317.20035 66800.407 66800.407 -256.43023 -256.43023 Loop time of 48.14 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.372 hours/ns, 20.773 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.782 | 47.782 | 47.782 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092953 | 0.092953 | 0.092953 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23555 | 0.23555 | 0.23555 | 0.0 | 0.49 Other | | 0.02957 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58344e+06 ave 1.58344e+06 max 1.58344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583444 Ave neighs/atom = 395.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429402916816, Press = 0.574742971459439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11224.833 -11224.833 -11388.797 -11388.797 317.20035 317.20035 66800.407 66800.407 -256.43023 -256.43023 79000 -11231.427 -11231.427 -11390.062 -11390.062 306.88937 306.88937 66702.517 66702.517 689.94442 689.94442 Loop time of 44.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.485 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.108 | 44.108 | 44.108 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092271 | 0.092271 | 0.092271 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24562 | 0.24562 | 0.24562 | 0.0 | 0.55 Other | | 0.0295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58423e+06 ave 1.58423e+06 max 1.58423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584232 Ave neighs/atom = 396.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.416828021684, Press = 0.0554246672834991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11231.427 -11231.427 -11390.062 -11390.062 306.88937 306.88937 66702.517 66702.517 689.94442 689.94442 80000 -11226.115 -11226.115 -11390.474 -11390.474 317.96314 317.96314 66837.304 66837.304 -737.05077 -737.05077 Loop time of 44.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.265 hours/ns, 22.648 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.794 | 43.794 | 43.794 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09626 | 0.09626 | 0.09626 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.53 Other | | 0.02969 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588098 Ave neighs/atom = 397.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.406600417267, Press = -0.0458030967107827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11226.115 -11226.115 -11390.474 -11390.474 317.96314 317.96314 66837.304 66837.304 -737.05077 -737.05077 81000 -11219.407 -11219.407 -11386.701 -11386.701 323.64054 323.64054 66772.33 66772.33 203.16807 203.16807 Loop time of 41.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.512 hours/ns, 24.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.105 | 41.105 | 41.105 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088069 | 0.088069 | 0.088069 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22099 | 0.22099 | 0.22099 | 0.0 | 0.53 Other | | 0.02786 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58309e+06 ave 1.58309e+06 max 1.58309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583086 Ave neighs/atom = 395.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414303018238, Press = 0.794159903800335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11219.407 -11219.407 -11386.701 -11386.701 323.64054 323.64054 66772.33 66772.33 203.16807 203.16807 82000 -11228.275 -11228.275 -11389.197 -11389.197 311.31373 311.31373 66690.816 66690.816 913.57476 913.57476 Loop time of 41.0029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.668 | 40.668 | 40.668 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087734 | 0.087734 | 0.087734 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21909 | 0.21909 | 0.21909 | 0.0 | 0.53 Other | | 0.02771 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58554e+06 ave 1.58554e+06 max 1.58554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585542 Ave neighs/atom = 396.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430626962646, Press = -0.378427826109101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11228.275 -11228.275 -11389.197 -11389.197 311.31373 311.31373 66690.816 66690.816 913.57476 913.57476 83000 -11224.602 -11224.602 -11389.312 -11389.312 318.6438 318.6438 66851.642 66851.642 -799.2596 -799.2596 Loop time of 40.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.233 hours/ns, 24.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.108 | 40.108 | 40.108 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086337 | 0.086337 | 0.086337 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21617 | 0.21617 | 0.21617 | 0.0 | 0.53 Other | | 0.02742 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58815e+06 ave 1.58815e+06 max 1.58815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588154 Ave neighs/atom = 397.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43433786602, Press = 0.188197236663111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11224.602 -11224.602 -11389.312 -11389.312 318.6438 318.6438 66851.642 66851.642 -799.2596 -799.2596 84000 -11230.34 -11230.34 -11387.491 -11387.491 304.01972 304.01972 66728.936 66728.936 502.87304 502.87304 Loop time of 41.3308 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.481 hours/ns, 24.195 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.996 | 40.996 | 40.996 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087247 | 0.087247 | 0.087247 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22001 | 0.22001 | 0.22001 | 0.0 | 0.53 Other | | 0.02763 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58203e+06 ave 1.58203e+06 max 1.58203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582026 Ave neighs/atom = 395.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425070953569, Press = 0.277987149115812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11230.34 -11230.34 -11387.491 -11387.491 304.01972 304.01972 66728.936 66728.936 502.87304 502.87304 85000 -11223.859 -11223.859 -11385.657 -11385.657 313.0092 313.0092 66770.173 66770.173 205.90093 205.90093 Loop time of 40.4402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.233 hours/ns, 24.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.11 | 40.11 | 40.11 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086449 | 0.086449 | 0.086449 | 0.0 | 0.21 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 0.54 Other | | 0.02703 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58674e+06 ave 1.58674e+06 max 1.58674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586738 Ave neighs/atom = 396.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.402116270186, Press = -0.116617286235684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11223.859 -11223.859 -11385.657 -11385.657 313.0092 313.0092 66770.173 66770.173 205.90093 205.90093 86000 -11221.442 -11221.442 -11387.637 -11387.637 321.51375 321.51375 66845.714 66845.714 -671.01997 -671.01997 Loop time of 40.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.174 hours/ns, 24.859 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.897 | 39.897 | 39.897 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086246 | 0.086246 | 0.086246 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21614 | 0.21614 | 0.21614 | 0.0 | 0.54 Other | | 0.02704 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58546e+06 ave 1.58546e+06 max 1.58546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585462 Ave neighs/atom = 396.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395666502356, Press = 0.296510442885433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11221.442 -11221.442 -11387.637 -11387.637 321.51375 321.51375 66845.714 66845.714 -671.01997 -671.01997 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 Loop time of 40.1953 on 1 procs for 1000 steps with 4000 atoms Performance: 2.150 ns/day, 11.165 hours/ns, 24.879 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.866 | 39.866 | 39.866 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086185 | 0.086185 | 0.086185 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21593 | 0.21593 | 0.21593 | 0.0 | 0.54 Other | | 0.02705 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58262e+06 ave 1.58262e+06 max 1.58262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582624 Ave neighs/atom = 395.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.419712218653, Press = 0.232664414405006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 Loop time of 40.4146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.226 hours/ns, 24.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.079 | 40.079 | 40.079 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08621 | 0.08621 | 0.08621 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.55 Other | | 0.02725 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58842e+06 ave 1.58842e+06 max 1.58842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588422 Ave neighs/atom = 397.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429176090773, Press = -0.370858583474027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 89000 -11227.161 -11227.161 -11389.695 -11389.695 314.43297 314.43297 66832.299 66832.299 -627.26014 -627.26014 Loop time of 41.5397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.202 | 41.202 | 41.202 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087534 | 0.087534 | 0.087534 | 0.0 | 0.21 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.53 Other | | 0.02812 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5829e+06 ave 1.5829e+06 max 1.5829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582900 Ave neighs/atom = 395.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.43243993761, Press = 0.582553304315917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11227.161 -11227.161 -11389.695 -11389.695 314.43297 314.43297 66832.299 66832.299 -627.26014 -627.26014 90000 -11223.713 -11223.713 -11387.067 -11387.067 316.01986 316.01986 66687.927 66687.927 1107.1349 1107.1349 Loop time of 40.63 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.286 hours/ns, 24.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.298 | 40.298 | 40.298 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087221 | 0.087221 | 0.087221 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21717 | 0.21717 | 0.21717 | 0.0 | 0.53 Other | | 0.02714 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58228e+06 ave 1.58228e+06 max 1.58228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582284 Ave neighs/atom = 395.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434829857863, Press = 0.0672680551843783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11223.713 -11223.713 -11387.067 -11387.067 316.01986 316.01986 66687.927 66687.927 1107.1349 1107.1349 91000 -11225.05 -11225.05 -11386.926 -11386.926 313.15879 313.15879 66846.208 66846.208 -676.39902 -676.39902 Loop time of 38.9701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.652 | 38.652 | 38.652 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08326 | 0.08326 | 0.08326 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20891 | 0.20891 | 0.20891 | 0.0 | 0.54 Other | | 0.02631 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58774e+06 ave 1.58774e+06 max 1.58774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587744 Ave neighs/atom = 396.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.439460647243, Press = -0.0950304303143877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -11225.05 -11225.05 -11386.926 -11386.926 313.15879 313.15879 66846.208 66846.208 -676.39902 -676.39902 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 Loop time of 37.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.284 hours/ns, 27.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.715 | 36.715 | 36.715 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080243 | 0.080243 | 0.080243 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20125 | 0.20125 | 0.20125 | 0.0 | 0.54 Other | | 0.02557 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58256e+06 ave 1.58256e+06 max 1.58256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582560 Ave neighs/atom = 395.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.460364527154, Press = 0.351902874791444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 Loop time of 37.4867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.413 hours/ns, 26.676 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.177 | 37.177 | 37.177 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081191 | 0.081191 | 0.081191 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.54 Other | | 0.02535 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58437e+06 ave 1.58437e+06 max 1.58437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584374 Ave neighs/atom = 396.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.447361127947, Press = 0.0311667997521855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 Loop time of 37.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.756 | 36.756 | 36.756 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080451 | 0.080451 | 0.080451 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20096 | 0.20096 | 0.20096 | 0.0 | 0.54 Other | | 0.02495 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586368 Ave neighs/atom = 396.592 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437624456193, Press = 0.056472359182463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 Loop time of 37.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.886 | 36.886 | 36.886 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080022 | 0.080022 | 0.080022 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.54 Other | | 0.02491 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58413e+06 ave 1.58413e+06 max 1.58413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584132 Ave neighs/atom = 396.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438144722984, Press = 0.174164194981383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 Loop time of 37.3482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.374 hours/ns, 26.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080915 | 0.080915 | 0.080915 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20395 | 0.20395 | 0.20395 | 0.0 | 0.55 Other | | 0.02518 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58495e+06 ave 1.58495e+06 max 1.58495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584948 Ave neighs/atom = 396.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.410771669847, Press = 0.0157320596970959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 Loop time of 36.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.262 hours/ns, 27.069 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.635 | 36.635 | 36.635 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080406 | 0.080406 | 0.080406 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20217 | 0.20217 | 0.20217 | 0.0 | 0.55 Other | | 0.0249 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58452e+06 ave 1.58452e+06 max 1.58452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584524 Ave neighs/atom = 396.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406764658049, Press = 0.289429129514508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 Loop time of 38.2506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.936 | 37.936 | 37.936 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081931 | 0.081931 | 0.081931 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20648 | 0.20648 | 0.20648 | 0.0 | 0.54 Other | | 0.02598 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583492 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.383803311838, Press = 0.199631991493641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 Loop time of 36.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.204 hours/ns, 27.223 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.431 | 36.431 | 36.431 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079592 | 0.079592 | 0.079592 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1993 | 0.1993 | 0.1993 | 0.0 | 0.54 Other | | 0.0246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589146 Ave neighs/atom = 397.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381941755754, Press = -0.297525614776578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 Loop time of 37.5083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.419 hours/ns, 26.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.2 | 37.2 | 37.2 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081331 | 0.081331 | 0.081331 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20218 | 0.20218 | 0.20218 | 0.0 | 0.54 Other | | 0.02522 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58306e+06 ave 1.58306e+06 max 1.58306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583060 Ave neighs/atom = 395.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381739204534, Press = 0.418828398678224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 Loop time of 36.319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.379 ns/day, 10.089 hours/ns, 27.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.017 | 36.017 | 36.017 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079415 | 0.079415 | 0.079415 | 0.0 | 0.22 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.55 Other | | 0.02459 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58402e+06 ave 1.58402e+06 max 1.58402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584018 Ave neighs/atom = 396.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.412681647977, Press = 0.0268782272262573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 Loop time of 37.0074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.280 hours/ns, 27.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.698 | 36.698 | 36.698 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080415 | 0.080415 | 0.080415 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20371 | 0.20371 | 0.20371 | 0.0 | 0.55 Other | | 0.02496 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411223710997, Press = 0.015519052128962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 Loop time of 37.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.284 hours/ns, 27.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.715 | 36.715 | 36.715 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080655 | 0.080655 | 0.080655 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20146 | 0.20146 | 0.20146 | 0.0 | 0.54 Other | | 0.02501 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584676 Ave neighs/atom = 396.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.407799140758, Press = 0.151881036513194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 Loop time of 35.9756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.402 ns/day, 9.993 hours/ns, 27.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.676 | 35.676 | 35.676 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078149 | 0.078149 | 0.078149 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19672 | 0.19672 | 0.19672 | 0.0 | 0.55 Other | | 0.02441 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58491e+06 ave 1.58491e+06 max 1.58491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584908 Ave neighs/atom = 396.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40991293993, Press = 0.029074517425831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 Loop time of 36.9517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.264 hours/ns, 27.062 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.645 | 36.645 | 36.645 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080077 | 0.080077 | 0.080077 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.202 | 0.202 | 0.202 | 0.0 | 0.55 Other | | 0.02494 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58595e+06 ave 1.58595e+06 max 1.58595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585952 Ave neighs/atom = 396.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.398328808028, Press = 0.0147440480959651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 Loop time of 37.578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.299 ns/day, 10.438 hours/ns, 26.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.269 | 37.269 | 37.269 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080562 | 0.080562 | 0.080562 | 0.0 | 0.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.20289 | 0.20289 | 0.20289 | 0.0 | 0.54 Other | | 0.02542 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583586 Ave neighs/atom = 395.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382860344596, Press = 0.256042687374169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 Loop time of 37.1775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.869 | 36.869 | 36.869 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080925 | 0.080925 | 0.080925 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20237 | 0.20237 | 0.20237 | 0.0 | 0.54 Other | | 0.02509 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5856e+06 ave 1.5856e+06 max 1.5856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585598 Ave neighs/atom = 396.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.377299546467, Press = -0.152911417171373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 Loop time of 37.1873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.330 hours/ns, 26.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.877 | 36.877 | 36.877 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.55 Other | | 0.0253 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586378 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.358226623975, Press = 0.0464019146252729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 Loop time of 37.6362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.454 hours/ns, 26.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.326 | 37.326 | 37.326 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0814 | 0.0814 | 0.0814 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20338 | 0.20338 | 0.20338 | 0.0 | 0.54 Other | | 0.02555 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58081e+06 ave 1.58081e+06 max 1.58081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580810 Ave neighs/atom = 395.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.357236514138, Press = 0.382350525928186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 Loop time of 36.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.585 | 36.585 | 36.585 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080551 | 0.080551 | 0.080551 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20242 | 0.20242 | 0.20242 | 0.0 | 0.55 Other | | 0.02514 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58705e+06 ave 1.58705e+06 max 1.58705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587054 Ave neighs/atom = 396.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.360032866556, Press = -0.123299332799239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 Loop time of 36.8642 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.240 hours/ns, 27.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.558 | 36.558 | 36.558 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080686 | 0.080686 | 0.080686 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2006 | 0.2006 | 0.2006 | 0.0 | 0.54 Other | | 0.02506 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58509e+06 ave 1.58509e+06 max 1.58509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585090 Ave neighs/atom = 396.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376431951312, Press = 0.103934080389216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 Loop time of 37.2975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.360 hours/ns, 26.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.988 | 36.988 | 36.988 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080554 | 0.080554 | 0.080554 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.20321 | 0.20321 | 0.20321 | 0.0 | 0.54 Other | | 0.02542 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58379e+06 ave 1.58379e+06 max 1.58379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583790 Ave neighs/atom = 395.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.383645634441, Press = 0.127764057659444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 Loop time of 36.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.176 hours/ns, 27.298 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.328 | 36.328 | 36.328 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080134 | 0.080134 | 0.080134 | 0.0 | 0.22 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.19959 | 0.19959 | 0.19959 | 0.0 | 0.54 Other | | 0.02501 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585638 Ave neighs/atom = 396.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392128907331, Press = -0.163971533607268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 Loop time of 35.7878 on 1 procs for 1000 steps with 4000 atoms Performance: 2.414 ns/day, 9.941 hours/ns, 27.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.488 | 35.488 | 35.488 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078991 | 0.078991 | 0.078991 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.55 Other | | 0.02448 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58456e+06 ave 1.58456e+06 max 1.58456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584558 Ave neighs/atom = 396.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.395004398197, Press = 0.330692293670626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 Loop time of 36.6347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.358 ns/day, 10.176 hours/ns, 27.297 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.328 | 36.328 | 36.328 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081551 | 0.081551 | 0.081551 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.19999 | 0.19999 | 0.19999 | 0.0 | 0.55 Other | | 0.02508 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58177e+06 ave 1.58177e+06 max 1.58177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581774 Ave neighs/atom = 395.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397358557634, Press = 0.0911009284041356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 Loop time of 36.883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.245 hours/ns, 27.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.577 | 36.577 | 36.577 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080326 | 0.080326 | 0.080326 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20118 | 0.20118 | 0.20118 | 0.0 | 0.55 Other | | 0.0249 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58893e+06 ave 1.58893e+06 max 1.58893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588934 Ave neighs/atom = 397.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409926621683, Press = -0.141350103353634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 Loop time of 36.929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.622 | 36.622 | 36.622 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08032 | 0.08032 | 0.08032 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20052 | 0.20052 | 0.20052 | 0.0 | 0.54 Other | | 0.02574 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58336e+06 ave 1.58336e+06 max 1.58336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583356 Ave neighs/atom = 395.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418822127465, Press = 0.251471858719872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 Loop time of 37.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.377 hours/ns, 26.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.046 | 37.046 | 37.046 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081344 | 0.081344 | 0.081344 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20468 | 0.20468 | 0.20468 | 0.0 | 0.55 Other | | 0.02552 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58436e+06 ave 1.58436e+06 max 1.58436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584360 Ave neighs/atom = 396.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.398940425006, Press = 0.00492179797309929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 Loop time of 37.1047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.307 hours/ns, 26.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.798 | 36.798 | 36.798 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079979 | 0.079979 | 0.079979 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20149 | 0.20149 | 0.20149 | 0.0 | 0.54 Other | | 0.02525 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58588e+06 ave 1.58588e+06 max 1.58588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585876 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.393292005377, Press = 0.0230725842280167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 Loop time of 36.9257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.257 hours/ns, 27.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.619 | 36.619 | 36.619 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080164 | 0.080164 | 0.080164 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.55 Other | | 0.02516 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58549e+06 ave 1.58549e+06 max 1.58549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585494 Ave neighs/atom = 396.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.405382140153, Press = 0.0621906038053216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 Loop time of 37.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.705 | 36.705 | 36.705 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080302 | 0.080302 | 0.080302 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2014 | 0.2014 | 0.2014 | 0.0 | 0.54 Other | | 0.02531 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.400565848013, Press = 0.014010680672957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 Loop time of 36.2854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.079 hours/ns, 27.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.978 | 35.978 | 35.978 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07922 | 0.07922 | 0.07922 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 0.56 Other | | 0.02458 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58548e+06 ave 1.58548e+06 max 1.58548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585482 Ave neighs/atom = 396.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.406679437206, Press = 0.0206525385833252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 Loop time of 36.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.111 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.58 | 36.58 | 36.58 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080398 | 0.080398 | 0.080398 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2 | 0.2 | 0.2 | 0.0 | 0.54 Other | | 0.02514 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.421532227681, Press = 0.0370298177754769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 Loop time of 36.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.113 hours/ns, 27.469 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.102 | 36.102 | 36.102 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07986 | 0.07986 | 0.07986 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19888 | 0.19888 | 0.19888 | 0.0 | 0.55 Other | | 0.02495 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58539e+06 ave 1.58539e+06 max 1.58539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585390 Ave neighs/atom = 396.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427711573109, Press = -0.130320937578093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 Loop time of 36.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.674 | 36.674 | 36.674 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081147 | 0.081147 | 0.081147 | 0.0 | 0.22 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20132 | 0.20132 | 0.20132 | 0.0 | 0.54 Other | | 0.02517 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58386e+06 ave 1.58386e+06 max 1.58386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583860 Ave neighs/atom = 395.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.444615044736, Press = 0.264057308215112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 Loop time of 36.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.163 hours/ns, 27.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.282 | 36.282 | 36.282 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080001 | 0.080001 | 0.080001 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20041 | 0.20041 | 0.20041 | 0.0 | 0.55 Other | | 0.02501 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58259e+06 ave 1.58259e+06 max 1.58259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582592 Ave neighs/atom = 395.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.442505226303, Press = 0.0425515214491554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 Loop time of 36.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.276 hours/ns, 27.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.686 | 36.686 | 36.686 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08068 | 0.08068 | 0.08068 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.54 Other | | 0.02524 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5885e+06 ave 1.5885e+06 max 1.5885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588500 Ave neighs/atom = 397.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443943927938, Press = -0.170005381021076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 Loop time of 36.679 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.189 hours/ns, 27.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.374 | 36.374 | 36.374 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079935 | 0.079935 | 0.079935 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20018 | 0.20018 | 0.20018 | 0.0 | 0.55 Other | | 0.02508 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58354e+06 ave 1.58354e+06 max 1.58354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583542 Ave neighs/atom = 395.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.441544881284, Press = 0.0971569121010646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 Loop time of 37.7952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.499 hours/ns, 26.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.485 | 37.485 | 37.485 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081097 | 0.081097 | 0.081097 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20362 | 0.20362 | 0.20362 | 0.0 | 0.54 Other | | 0.02548 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58453e+06 ave 1.58453e+06 max 1.58453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584532 Ave neighs/atom = 396.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.435174921402, Press = -0.00851290302378726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 Loop time of 37.0622 on 1 procs for 1000 steps with 4000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.982 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.756 | 36.756 | 36.756 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08026 | 0.08026 | 0.08026 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2011 | 0.2011 | 0.2011 | 0.0 | 0.54 Other | | 0.02517 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58511e+06 ave 1.58511e+06 max 1.58511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585110 Ave neighs/atom = 396.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.434731628299, Press = -0.00137164317499191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 Loop time of 37.2283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.918 | 36.918 | 36.918 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081511 | 0.081511 | 0.081511 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20349 | 0.20349 | 0.20349 | 0.0 | 0.55 Other | | 0.02555 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58429e+06 ave 1.58429e+06 max 1.58429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584292 Ave neighs/atom = 396.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429613375889, Press = 0.1295973694183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 Loop time of 36.6426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.358 ns/day, 10.179 hours/ns, 27.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.339 | 36.339 | 36.339 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079867 | 0.079867 | 0.079867 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1987 | 0.1987 | 0.1987 | 0.0 | 0.54 Other | | 0.02483 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5857e+06 ave 1.5857e+06 max 1.5857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585704 Ave neighs/atom = 396.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.416973638854, Press = -0.21317060696313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 Loop time of 36.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.099 hours/ns, 27.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.053 | 36.053 | 36.053 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079331 | 0.079331 | 0.079331 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.55 Other | | 0.02449 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5868e+06 ave 1.5868e+06 max 1.5868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586800 Ave neighs/atom = 396.7 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.414022292131, Press = 0.0409717499522121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 Loop time of 36.6482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.358 ns/day, 10.180 hours/ns, 27.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.343 | 36.343 | 36.343 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07992 | 0.07992 | 0.07992 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19994 | 0.19994 | 0.19994 | 0.0 | 0.55 Other | | 0.02488 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58251e+06 ave 1.58251e+06 max 1.58251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582506 Ave neighs/atom = 395.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.407618020158, Press = 0.219039463177549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 Loop time of 37.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.457 | 37.457 | 37.457 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081856 | 0.081856 | 0.081856 | 0.0 | 0.22 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.2045 | 0.2045 | 0.2045 | 0.0 | 0.54 Other | | 0.02566 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58732e+06 ave 1.58732e+06 max 1.58732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587316 Ave neighs/atom = 396.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.404705361686, Press = -0.203104819128243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 Loop time of 37.4628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.406 hours/ns, 26.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.154 | 37.154 | 37.154 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080745 | 0.080745 | 0.080745 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 0.54 Other | | 0.02528 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58422e+06 ave 1.58422e+06 max 1.58422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584218 Ave neighs/atom = 396.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.400024447464, Press = 0.0774046532218027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 Loop time of 36.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.277 hours/ns, 27.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.691 | 36.691 | 36.691 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079986 | 0.079986 | 0.079986 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20056 | 0.20056 | 0.20056 | 0.0 | 0.54 Other | | 0.02509 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58344e+06 ave 1.58344e+06 max 1.58344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583444 Ave neighs/atom = 395.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.412715262845, Press = -0.00126259735953363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 Loop time of 36.7681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.213 hours/ns, 27.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.463 | 36.463 | 36.463 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079702 | 0.079702 | 0.079702 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.54 Other | | 0.02507 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58528e+06 ave 1.58528e+06 max 1.58528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585276 Ave neighs/atom = 396.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.414660242848, Press = -0.075872831320074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 Loop time of 36.8992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.593 | 36.593 | 36.593 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08016 | 0.08016 | 0.08016 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.54 Other | | 0.02484 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58363e+06 ave 1.58363e+06 max 1.58363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583628 Ave neighs/atom = 395.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.427177917273, Press = 0.242494495865393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 Loop time of 36.3576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.055 | 36.055 | 36.055 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079652 | 0.079652 | 0.079652 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19826 | 0.19826 | 0.19826 | 0.0 | 0.55 Other | | 0.02467 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58353e+06 ave 1.58353e+06 max 1.58353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583526 Ave neighs/atom = 395.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.427101130182, Press = -0.128033882366381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 Loop time of 36.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.166 hours/ns, 27.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.295 | 36.295 | 36.295 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19941 | 0.19941 | 0.19941 | 0.0 | 0.54 Other | | 0.02472 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58847e+06 ave 1.58847e+06 max 1.58847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588466 Ave neighs/atom = 397.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430528401737, Press = -0.146920096243328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 Loop time of 36.6059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.302 | 36.302 | 36.302 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079699 | 0.079699 | 0.079699 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.54 Other | | 0.0249 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58209e+06 ave 1.58209e+06 max 1.58209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582088 Ave neighs/atom = 395.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424704330104, Press = 0.150216811749091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 Loop time of 36.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.217 | 36.217 | 36.217 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079078 | 0.079078 | 0.079078 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19876 | 0.19876 | 0.19876 | 0.0 | 0.54 Other | | 0.02471 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58617e+06 ave 1.58617e+06 max 1.58617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586170 Ave neighs/atom = 396.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.406958415063, Press = -0.0817371843193604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 Loop time of 36.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 2.389 ns/day, 10.046 hours/ns, 27.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.863 | 35.863 | 35.863 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078843 | 0.078843 | 0.078843 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.55 Other | | 0.0247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585254 Ave neighs/atom = 396.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.404894363978, Press = -0.00522124938823357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 Loop time of 36.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.200 hours/ns, 27.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.416 | 36.416 | 36.416 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080105 | 0.080105 | 0.080105 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.54 Other | | 0.02512 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58395e+06 ave 1.58395e+06 max 1.58395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583948 Ave neighs/atom = 395.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39017531436, Press = 0.0106555596973764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 Loop time of 36.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.601 | 36.601 | 36.601 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080215 | 0.080215 | 0.080215 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.54 Other | | 0.02485 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.395198712273, Press = -0.0490189545650141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 Loop time of 37.0272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.285 hours/ns, 27.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.721 | 36.721 | 36.721 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080214 | 0.080214 | 0.080214 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20117 | 0.20117 | 0.20117 | 0.0 | 0.54 Other | | 0.02518 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58443e+06 ave 1.58443e+06 max 1.58443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584434 Ave neighs/atom = 396.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.403441104647, Press = 0.0233391747359205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 Loop time of 37.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.327 ns/day, 10.314 hours/ns, 26.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.822 | 36.822 | 36.822 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080748 | 0.080748 | 0.080748 | 0.0 | 0.22 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.54 Other | | 0.02519 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58373e+06 ave 1.58373e+06 max 1.58373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583734 Ave neighs/atom = 395.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40461584097, Press = -0.085976439543322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 Loop time of 36.0118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.003 hours/ns, 27.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.711 | 35.711 | 35.711 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19726 | 0.19726 | 0.19726 | 0.0 | 0.55 Other | | 0.02447 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58477e+06 ave 1.58477e+06 max 1.58477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584770 Ave neighs/atom = 396.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.406288270244, Press = -0.011756331011292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 Loop time of 36.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081553 | 0.081553 | 0.081553 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20133 | 0.20133 | 0.20133 | 0.0 | 0.55 Other | | 0.02498 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583496 Ave neighs/atom = 395.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.402816959416, Press = 0.116927377818046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 Loop time of 36.5895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.164 hours/ns, 27.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.284 | 36.284 | 36.284 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079981 | 0.079981 | 0.079981 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2002 | 0.2002 | 0.2002 | 0.0 | 0.55 Other | | 0.02494 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58639e+06 ave 1.58639e+06 max 1.58639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586392 Ave neighs/atom = 396.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414266086123, Press = -0.284819351649591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 Loop time of 37.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.319 hours/ns, 26.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.843 | 36.843 | 36.843 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080245 | 0.080245 | 0.080245 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20163 | 0.20163 | 0.20163 | 0.0 | 0.54 Other | | 0.0252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58446e+06 ave 1.58446e+06 max 1.58446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584458 Ave neighs/atom = 396.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.419207458878, Press = 0.131493293329715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 Loop time of 36.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.320 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.3 | 36.3 | 36.3 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079631 | 0.079631 | 0.079631 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19855 | 0.19855 | 0.19855 | 0.0 | 0.54 Other | | 0.02488 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58191e+06 ave 1.58191e+06 max 1.58191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581912 Ave neighs/atom = 395.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.415608119089, Press = -0.00975140785184735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 Loop time of 37.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.348 hours/ns, 26.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.945 | 36.945 | 36.945 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080367 | 0.080367 | 0.080367 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20115 | 0.20115 | 0.20115 | 0.0 | 0.54 Other | | 0.02513 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58806e+06 ave 1.58806e+06 max 1.58806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588056 Ave neighs/atom = 397.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.417320437358, Press = -0.155333831490648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 Loop time of 37.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.553 hours/ns, 26.322 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.677 | 37.677 | 37.677 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0812 | 0.0812 | 0.0812 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.55 Other | | 0.0256 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58335e+06 ave 1.58335e+06 max 1.58335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583346 Ave neighs/atom = 395.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.426934726376, Press = 0.0319143625217293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 Loop time of 36.993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.276 hours/ns, 27.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.687 | 36.687 | 36.687 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08021 | 0.08021 | 0.08021 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20065 | 0.20065 | 0.20065 | 0.0 | 0.54 Other | | 0.02529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583490 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429884174875, Press = -0.0696080661864085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 Loop time of 36.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.215 | 36.215 | 36.215 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079418 | 0.079418 | 0.079418 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.54 Other | | 0.0247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585068 Ave neighs/atom = 396.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423478851803, Press = -0.099946636080729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 Loop time of 37.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.313 ns/day, 10.377 hours/ns, 26.768 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.05 | 37.05 | 37.05 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081096 | 0.081096 | 0.081096 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20228 | 0.20228 | 0.20228 | 0.0 | 0.54 Other | | 0.02526 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58325e+06 ave 1.58325e+06 max 1.58325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583252 Ave neighs/atom = 395.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409353830755, Press = 0.142429225739705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 Loop time of 36.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.240 hours/ns, 27.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.559 | 36.559 | 36.559 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080022 | 0.080022 | 0.080022 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20006 | 0.20006 | 0.20006 | 0.0 | 0.54 Other | | 0.02499 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586320 Ave neighs/atom = 396.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.397791996767, Press = -0.275880503638338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 Loop time of 36.4641 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.129 hours/ns, 27.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.163 | 36.163 | 36.163 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079181 | 0.079181 | 0.079181 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19768 | 0.19768 | 0.19768 | 0.0 | 0.54 Other | | 0.02464 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586484 Ave neighs/atom = 396.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385457750753, Press = -0.018223147413307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 Loop time of 37.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 26.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.731 | 36.731 | 36.731 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080176 | 0.080176 | 0.080176 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.55 Other | | 0.0251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581526 Ave neighs/atom = 395.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.38416464716, Press = 0.0664038058512627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 Loop time of 36.3419 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.095 hours/ns, 27.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.039 | 36.039 | 36.039 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07904 | 0.07904 | 0.07904 | 0.0 | 0.22 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.19929 | 0.19929 | 0.19929 | 0.0 | 0.55 Other | | 0.02453 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58714e+06 ave 1.58714e+06 max 1.58714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587144 Ave neighs/atom = 396.786 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379220721264, Press = -0.114410101422602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 Loop time of 36.8552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.548 | 36.548 | 36.548 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079654 | 0.079654 | 0.079654 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20075 | 0.20075 | 0.20075 | 0.0 | 0.54 Other | | 0.02672 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58537e+06 ave 1.58537e+06 max 1.58537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585368 Ave neighs/atom = 396.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384934355911, Press = 0.0119714204107769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 Loop time of 37.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.319 hours/ns, 26.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.842 | 36.842 | 36.842 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080582 | 0.080582 | 0.080582 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.54 Other | | 0.02504 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58392e+06 ave 1.58392e+06 max 1.58392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583916 Ave neighs/atom = 395.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.383538476374, Press = 0.00512759287669429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 Loop time of 37.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.852 | 36.852 | 36.852 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080308 | 0.080308 | 0.080308 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20138 | 0.20138 | 0.20138 | 0.0 | 0.54 Other | | 0.02515 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58574e+06 ave 1.58574e+06 max 1.58574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585738 Ave neighs/atom = 396.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39198750324, Press = -0.290798055139554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 Loop time of 36.9199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.086 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.614 | 36.614 | 36.614 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080186 | 0.080186 | 0.080186 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 0.54 Other | | 0.02514 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58321e+06 ave 1.58321e+06 max 1.58321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583210 Ave neighs/atom = 395.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.403501604986, Press = 0.255558542809789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 Loop time of 37.1774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.327 hours/ns, 26.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.87 | 36.87 | 36.87 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080511 | 0.080511 | 0.080511 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20153 | 0.20153 | 0.20153 | 0.0 | 0.54 Other | | 0.0252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58197e+06 ave 1.58197e+06 max 1.58197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581972 Ave neighs/atom = 395.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.40732552169, Press = -0.0905671844603805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 Loop time of 36.4761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.173 | 36.173 | 36.173 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079464 | 0.079464 | 0.079464 | 0.0 | 0.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.19825 | 0.19825 | 0.19825 | 0.0 | 0.54 Other | | 0.02486 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58786e+06 ave 1.58786e+06 max 1.58786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587860 Ave neighs/atom = 396.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.419100856251, Press = -0.131995741787529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 Loop time of 37.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.836 | 36.836 | 36.836 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080016 | 0.080016 | 0.080016 | 0.0 | 0.22 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.20043 | 0.20043 | 0.20043 | 0.0 | 0.54 Other | | 0.02511 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58304e+06 ave 1.58304e+06 max 1.58304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583040 Ave neighs/atom = 395.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.419065591794, Press = 0.100828839137753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 Loop time of 37.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.579 | 37.579 | 37.579 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08134 | 0.08134 | 0.08134 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20457 | 0.20457 | 0.20457 | 0.0 | 0.54 Other | | 0.02711 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58483e+06 ave 1.58483e+06 max 1.58483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584826 Ave neighs/atom = 396.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.407329253926, Press = -0.139487464170818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 Loop time of 36.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.219 hours/ns, 27.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.486 | 36.486 | 36.486 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079541 | 0.079541 | 0.079541 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19974 | 0.19974 | 0.19974 | 0.0 | 0.54 Other | | 0.02477 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58523e+06 ave 1.58523e+06 max 1.58523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585230 Ave neighs/atom = 396.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.40026627283, Press = -0.0532931454567053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 Loop time of 36.7149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.199 hours/ns, 27.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.411 | 36.411 | 36.411 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.54 Other | | 0.02481 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582684 Ave neighs/atom = 395.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408530279104, Press = 0.211283623639084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 Loop time of 38.7264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.757 hours/ns, 25.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.411 | 38.411 | 38.411 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08224 | 0.08224 | 0.08224 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 0.54 Other | | 0.02614 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5875e+06 ave 1.5875e+06 max 1.5875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587496 Ave neighs/atom = 396.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41248655183, Press = -0.306798382642769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 Loop time of 38.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.842 | 37.842 | 37.842 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081848 | 0.081848 | 0.081848 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20532 | 0.20532 | 0.20532 | 0.0 | 0.54 Other | | 0.02575 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585938 Ave neighs/atom = 396.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423324530845, Press = 0.027469156237773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 Loop time of 36.8093 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.225 hours/ns, 27.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.504 | 36.504 | 36.504 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079963 | 0.079963 | 0.079963 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19999 | 0.19999 | 0.19999 | 0.0 | 0.54 Other | | 0.02494 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58309e+06 ave 1.58309e+06 max 1.58309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583088 Ave neighs/atom = 395.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42085759317, Press = -0.0180388085753451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 Loop time of 36.993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.276 hours/ns, 27.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.688 | 36.688 | 36.688 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079784 | 0.079784 | 0.079784 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20012 | 0.20012 | 0.20012 | 0.0 | 0.54 Other | | 0.02482 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58554e+06 ave 1.58554e+06 max 1.58554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585536 Ave neighs/atom = 396.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418520948295, Press = -0.10340201529067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 Loop time of 37.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.862 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.92 | 36.92 | 36.92 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080933 | 0.080933 | 0.080933 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.54 Other | | 0.02501 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584278 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.4166148608, Press = 0.0184858199937694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 Loop time of 36.6633 on 1 procs for 1000 steps with 4000 atoms Performance: 2.357 ns/day, 10.184 hours/ns, 27.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.36 | 36.36 | 36.36 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079336 | 0.079336 | 0.079336 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19949 | 0.19949 | 0.19949 | 0.0 | 0.54 Other | | 0.02475 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58445e+06 ave 1.58445e+06 max 1.58445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584448 Ave neighs/atom = 396.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409355147041, Press = -0.0794268409877495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 Loop time of 37.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.921 | 36.921 | 36.921 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080294 | 0.080294 | 0.080294 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.54 Other | | 0.02514 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58633e+06 ave 1.58633e+06 max 1.58633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586334 Ave neighs/atom = 396.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413537590999, Press = -0.166256111581332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 Loop time of 36.8088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.225 hours/ns, 27.167 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.504 | 36.504 | 36.504 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079784 | 0.079784 | 0.079784 | 0.0 | 0.22 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.20018 | 0.20018 | 0.20018 | 0.0 | 0.54 Other | | 0.02508 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582676 Ave neighs/atom = 395.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423891360472, Press = 0.225732078120198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 Loop time of 37.2126 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.337 hours/ns, 26.873 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080537 | 0.080537 | 0.080537 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.54 Other | | 0.02504 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584332 Ave neighs/atom = 396.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.425930364796, Press = -0.18156814894676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 Loop time of 34.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.533 ns/day, 9.474 hours/ns, 29.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.824 | 33.824 | 33.824 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074332 | 0.074332 | 0.074332 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.55 Other | | 0.02295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58746e+06 ave 1.58746e+06 max 1.58746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587462 Ave neighs/atom = 396.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424551300284, Press = -0.0912160078734377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 Loop time of 32.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070757 | 0.070757 | 0.070757 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.55 Other | | 0.02211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581532 Ave neighs/atom = 395.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424384483889, Press = 0.115858344639838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 Loop time of 33.2024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.118 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.925 | 32.925 | 32.925 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072253 | 0.072253 | 0.072253 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18248 | 0.18248 | 0.18248 | 0.0 | 0.55 Other | | 0.02242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58577e+06 ave 1.58577e+06 max 1.58577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585770 Ave neighs/atom = 396.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420420911723, Press = -0.176676776539151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 Loop time of 32.8985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.138 hours/ns, 30.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.624 | 32.624 | 32.624 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071898 | 0.071898 | 0.071898 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.55 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58529e+06 ave 1.58529e+06 max 1.58529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585292 Ave neighs/atom = 396.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.422133928708, Press = -0.0102009969259409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 Loop time of 32.4801 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.207 | 32.207 | 32.207 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071468 | 0.071468 | 0.071468 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17977 | 0.17977 | 0.17977 | 0.0 | 0.55 Other | | 0.02218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58245e+06 ave 1.58245e+06 max 1.58245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582450 Ave neighs/atom = 395.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.420839752818, Press = 0.0262584450077787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 Loop time of 33.1121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.198 hours/ns, 30.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.837 | 32.837 | 32.837 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071812 | 0.071812 | 0.071812 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18107 | 0.18107 | 0.18107 | 0.0 | 0.55 Other | | 0.02233 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58615e+06 ave 1.58615e+06 max 1.58615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586154 Ave neighs/atom = 396.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42718484502, Press = -0.223948425637315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 Loop time of 32.6116 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.338 | 32.338 | 32.338 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071529 | 0.071529 | 0.071529 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17952 | 0.17952 | 0.17952 | 0.0 | 0.55 Other | | 0.02209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5841e+06 ave 1.5841e+06 max 1.5841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584100 Ave neighs/atom = 396.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437282269786, Press = 0.141352361207782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 Loop time of 33.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.577 ns/day, 9.312 hours/ns, 29.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.244 | 33.244 | 33.244 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072688 | 0.072688 | 0.072688 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18218 | 0.18218 | 0.18218 | 0.0 | 0.54 Other | | 0.02244 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582064 Ave neighs/atom = 395.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439512195039, Press = -0.022596144286482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 Loop time of 32.5784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.652 ns/day, 9.050 hours/ns, 30.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.306 | 32.306 | 32.306 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071392 | 0.071392 | 0.071392 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17882 | 0.17882 | 0.17882 | 0.0 | 0.55 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58938e+06 ave 1.58938e+06 max 1.58938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589376 Ave neighs/atom = 397.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437109901458, Press = -0.133913591458238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 Loop time of 32.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.023 hours/ns, 30.785 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.213 | 32.213 | 32.213 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07094 | 0.07094 | 0.07094 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17781 | 0.17781 | 0.17781 | 0.0 | 0.55 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583308 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.447624960189, Press = -0.00251714403194716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 Loop time of 32.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.165 | 32.165 | 32.165 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073147 | 0.073147 | 0.073147 | 0.0 | 0.23 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.17903 | 0.17903 | 0.17903 | 0.0 | 0.55 Other | | 0.02187 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58472e+06 ave 1.58472e+06 max 1.58472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584722 Ave neighs/atom = 396.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.442817782839, Press = -0.054314409422807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 Loop time of 31.7555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.721 ns/day, 8.821 hours/ns, 31.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070222 | 0.070222 | 0.070222 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17506 | 0.17506 | 0.17506 | 0.0 | 0.55 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586376 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.448245470575, Press = -0.115422446299577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 Loop time of 32.9765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.620 ns/day, 9.160 hours/ns, 30.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.702 | 32.702 | 32.702 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071872 | 0.071872 | 0.071872 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.55 Other | | 0.0221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583152 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.460713658103, Press = 0.140287323367689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 Loop time of 32.5597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.287 | 32.287 | 32.287 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071293 | 0.071293 | 0.071293 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.55 Other | | 0.02192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58484e+06 ave 1.58484e+06 max 1.58484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584844 Ave neighs/atom = 396.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458681223307, Press = -0.181742796026436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 Loop time of 33.0383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.177 hours/ns, 30.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.761 | 32.761 | 32.761 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072057 | 0.072057 | 0.072057 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.55 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587470 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.448439991687, Press = -0.0661183755663047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 Loop time of 32.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.005 hours/ns, 30.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.146 | 32.146 | 32.146 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071135 | 0.071135 | 0.071135 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17845 | 0.17845 | 0.17845 | 0.0 | 0.55 Other | | 0.022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58144e+06 ave 1.58144e+06 max 1.58144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581436 Ave neighs/atom = 395.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.442237154555, Press = 0.0755367944992982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 Loop time of 32.4106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.003 hours/ns, 30.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.14 | 32.14 | 32.14 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07133 | 0.07133 | 0.07133 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17805 | 0.17805 | 0.17805 | 0.0 | 0.55 Other | | 0.02167 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58646e+06 ave 1.58646e+06 max 1.58646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586460 Ave neighs/atom = 396.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437177746835, Press = -0.170391325070818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 Loop time of 32.955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.154 hours/ns, 30.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.679 | 32.679 | 32.679 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072254 | 0.072254 | 0.072254 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18093 | 0.18093 | 0.18093 | 0.0 | 0.55 Other | | 0.02229 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585250 Ave neighs/atom = 396.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.445154344107, Press = -0.0177864904848865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 Loop time of 33.3424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.065 | 33.065 | 33.065 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072603 | 0.072603 | 0.072603 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.55 Other | | 0.02289 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58274e+06 ave 1.58274e+06 max 1.58274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582738 Ave neighs/atom = 395.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442356274826, Press = -0.0142936686045074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 Loop time of 32.5425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.269 | 32.269 | 32.269 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071378 | 0.071378 | 0.071378 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17971 | 0.17971 | 0.17971 | 0.0 | 0.55 Other | | 0.02202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.435423645397, Press = -0.199928175017286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 Loop time of 32.9079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.141 hours/ns, 30.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.633 | 32.633 | 32.633 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072257 | 0.072257 | 0.072257 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.18009 | 0.18009 | 0.18009 | 0.0 | 0.55 Other | | 0.02246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58385e+06 ave 1.58385e+06 max 1.58385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583848 Ave neighs/atom = 395.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.426003322145, Press = 0.214427295179193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 Loop time of 33.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.276 hours/ns, 29.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.116 | 33.116 | 33.116 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072578 | 0.072578 | 0.072578 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 0.55 Other | | 0.02272 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58223e+06 ave 1.58223e+06 max 1.58223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582234 Ave neighs/atom = 395.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424949375194, Press = -0.107720181814389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 Loop time of 32.7954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.635 ns/day, 9.110 hours/ns, 30.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.522 | 32.522 | 32.522 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071755 | 0.071755 | 0.071755 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.55 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58835e+06 ave 1.58835e+06 max 1.58835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588350 Ave neighs/atom = 397.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424030114387, Press = -0.12762202262753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 Loop time of 32.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.667 ns/day, 8.999 hours/ns, 30.867 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.126 | 32.126 | 32.126 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070986 | 0.070986 | 0.070986 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17762 | 0.17762 | 0.17762 | 0.0 | 0.55 Other | | 0.02166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5827e+06 ave 1.5827e+06 max 1.5827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582704 Ave neighs/atom = 395.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42302805318, Press = 0.0798581257550309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 Loop time of 33.8378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.399 hours/ns, 29.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.559 | 33.559 | 33.559 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072927 | 0.072927 | 0.072927 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.54 Other | | 0.02289 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58432e+06 ave 1.58432e+06 max 1.58432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584316 Ave neighs/atom = 396.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418772451854, Press = -0.138702640937572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 Loop time of 32.8763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.628 ns/day, 9.132 hours/ns, 30.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.601 | 32.601 | 32.601 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072027 | 0.072027 | 0.072027 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.55 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586912 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41172289648, Press = -0.0848418741197127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 Loop time of 32.7414 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.095 hours/ns, 30.542 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.468 | 32.468 | 32.468 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071911 | 0.071911 | 0.071911 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17922 | 0.17922 | 0.17922 | 0.0 | 0.55 Other | | 0.02213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58121e+06 ave 1.58121e+06 max 1.58121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581212 Ave neighs/atom = 395.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.403151621464, Press = 0.157859872150695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 Loop time of 31.8768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.61 | 31.61 | 31.61 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069935 | 0.069935 | 0.069935 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17529 | 0.17529 | 0.17529 | 0.0 | 0.55 Other | | 0.02155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587474 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.397895923888, Press = -0.221526901991323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 Loop time of 32.3705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.099 | 32.099 | 32.099 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07112 | 0.07112 | 0.07112 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17816 | 0.17816 | 0.17816 | 0.0 | 0.55 Other | | 0.02201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5852e+06 ave 1.5852e+06 max 1.5852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585204 Ave neighs/atom = 396.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394807193607, Press = 0.0255625741318313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 Loop time of 32.6658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.613 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.392 | 32.392 | 32.392 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.55 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58273e+06 ave 1.58273e+06 max 1.58273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582732 Ave neighs/atom = 395.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.40548446366, Press = -0.0202047146922493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 Loop time of 33.1681 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.213 hours/ns, 30.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.892 | 32.892 | 32.892 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072052 | 0.072052 | 0.072052 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.55 Other | | 0.02246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58568e+06 ave 1.58568e+06 max 1.58568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585684 Ave neighs/atom = 396.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.4042992156, Press = -0.108593400244675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 Loop time of 32.241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.97 | 31.97 | 31.97 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071247 | 0.071247 | 0.071247 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.17817 | 0.17817 | 0.17817 | 0.0 | 0.55 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58423e+06 ave 1.58423e+06 max 1.58423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584230 Ave neighs/atom = 396.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39803607197, Press = 0.062864006412466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 Loop time of 33.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.201 hours/ns, 30.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.846 | 32.846 | 32.846 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18168 | 0.18168 | 0.18168 | 0.0 | 0.55 Other | | 0.02247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5826e+06 ave 1.5826e+06 max 1.5826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582598 Ave neighs/atom = 395.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.391835924129, Press = -0.032758129569348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 Loop time of 33.1394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.205 hours/ns, 30.176 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.861 | 32.861 | 32.861 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072521 | 0.072521 | 0.072521 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.55 Other | | 0.02237 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5891e+06 ave 1.5891e+06 max 1.5891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589102 Ave neighs/atom = 397.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394175238871, Press = -0.190158604559049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 Loop time of 33.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.813 | 32.813 | 32.813 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072489 | 0.072489 | 0.072489 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18076 | 0.18076 | 0.18076 | 0.0 | 0.55 Other | | 0.02245 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58202e+06 ave 1.58202e+06 max 1.58202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582016 Ave neighs/atom = 395.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.401880973297, Press = 0.0543606799582779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 Loop time of 31.9468 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.874 hours/ns, 31.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.679 | 31.679 | 31.679 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070416 | 0.070416 | 0.070416 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17605 | 0.17605 | 0.17605 | 0.0 | 0.55 Other | | 0.02163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584388 Ave neighs/atom = 396.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407961534729, Press = -0.0630101828358309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 Loop time of 32.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.120 hours/ns, 30.456 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.559 | 32.559 | 32.559 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0721 | 0.0721 | 0.0721 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18005 | 0.18005 | 0.18005 | 0.0 | 0.55 Other | | 0.0222 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58559e+06 ave 1.58559e+06 max 1.58559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585588 Ave neighs/atom = 396.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413133283631, Press = -0.0909450440370449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 Loop time of 32.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.154 hours/ns, 30.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.678 | 32.678 | 32.678 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18076 | 0.18076 | 0.18076 | 0.0 | 0.55 Other | | 0.02218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58347e+06 ave 1.58347e+06 max 1.58347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583468 Ave neighs/atom = 395.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.415238813006, Press = 0.12806981489234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 Loop time of 33.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.796 | 32.796 | 32.796 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18095 | 0.18095 | 0.18095 | 0.0 | 0.55 Other | | 0.02238 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58513e+06 ave 1.58513e+06 max 1.58513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585128 Ave neighs/atom = 396.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.412122317699, Press = -0.219417040367302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 Loop time of 32.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.681 | 32.681 | 32.681 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072191 | 0.072191 | 0.072191 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.55 Other | | 0.02234 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58769e+06 ave 1.58769e+06 max 1.58769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587686 Ave neighs/atom = 396.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.410348722139, Press = -0.0620983884088222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 Loop time of 33.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.597 ns/day, 9.243 hours/ns, 30.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.998 | 32.998 | 32.998 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.54 Other | | 0.02239 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58233e+06 ave 1.58233e+06 max 1.58233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582326 Ave neighs/atom = 395.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407992592445, Press = 0.0447655544708112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 Loop time of 33.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.603 ns/day, 9.221 hours/ns, 30.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.917 | 32.917 | 32.917 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072544 | 0.072544 | 0.072544 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18235 | 0.18235 | 0.18235 | 0.0 | 0.55 Other | | 0.02258 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41117639657, Press = -0.106540514776334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 Loop time of 32.4581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.016 hours/ns, 30.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.186 | 32.186 | 32.186 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071204 | 0.071204 | 0.071204 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17861 | 0.17861 | 0.17861 | 0.0 | 0.55 Other | | 0.02204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58561e+06 ave 1.58561e+06 max 1.58561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585612 Ave neighs/atom = 396.403 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.417714813978, Press = -0.041066787606253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 Loop time of 32.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.032 hours/ns, 30.756 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.242 | 32.242 | 32.242 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071357 | 0.071357 | 0.071357 | 0.0 | 0.22 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.1784 | 0.1784 | 0.1784 | 0.0 | 0.55 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58297e+06 ave 1.58297e+06 max 1.58297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582966 Ave neighs/atom = 395.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.423778915592, Press = 0.102609039343818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 Loop time of 33.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.609 ns/day, 9.200 hours/ns, 30.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.844 | 32.844 | 32.844 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072167 | 0.072167 | 0.072167 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18127 | 0.18127 | 0.18127 | 0.0 | 0.55 Other | | 0.0224 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58836e+06 ave 1.58836e+06 max 1.58836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588358 Ave neighs/atom = 397.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424159152205, Press = -0.270785576940195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 Loop time of 40.5796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.643 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.243 | 40.243 | 40.243 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089344 | 0.089344 | 0.089344 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22 | 0.22 | 0.22 | 0.0 | 0.54 Other | | 0.02763 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.417418281679, Press = 0.0652760486945857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 Loop time of 35.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.46 | 35.46 | 35.46 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078652 | 0.078652 | 0.078652 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.55 Other | | 0.02492 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58324e+06 ave 1.58324e+06 max 1.58324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583244 Ave neighs/atom = 395.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410113732858, Press = -0.0459068383578233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 Loop time of 31.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.872 hours/ns, 31.309 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.671 | 31.671 | 31.671 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070718 | 0.070718 | 0.070718 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17632 | 0.17632 | 0.17632 | 0.0 | 0.55 Other | | 0.02202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586482 Ave neighs/atom = 396.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.403147981349, Press = -0.114171673889881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 Loop time of 30.023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.340 hours/ns, 33.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.773 | 29.773 | 29.773 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.55 Other | | 0.02035 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583504 Ave neighs/atom = 395.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402867300702, Press = 0.0516333478926013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 Loop time of 30.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.797 ns/day, 8.582 hours/ns, 32.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.635 | 30.635 | 30.635 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068032 | 0.068032 | 0.068032 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17045 | 0.17045 | 0.17045 | 0.0 | 0.55 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584280 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.395755869418, Press = -0.0934911037323403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 Loop time of 30.4578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.460 hours/ns, 32.832 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.2 | 30.2 | 30.2 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067993 | 0.067993 | 0.067993 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.55 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5866e+06 ave 1.5866e+06 max 1.5866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586598 Ave neighs/atom = 396.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.387668753455, Press = -0.0805189764657472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 Loop time of 31.9044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07035 | 0.07035 | 0.07035 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.17604 | 0.17604 | 0.17604 | 0.0 | 0.55 Other | | 0.02185 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583154 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.381997346539, Press = 0.138757591769195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 Loop time of 31.6346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.368 | 31.368 | 31.368 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070208 | 0.070208 | 0.070208 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17432 | 0.17432 | 0.17432 | 0.0 | 0.55 Other | | 0.02154 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58666e+06 ave 1.58666e+06 max 1.58666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586662 Ave neighs/atom = 396.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.37309701727, Press = -0.313289292062928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 Loop time of 31.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.885 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.097 | 31.097 | 31.097 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069477 | 0.069477 | 0.069477 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.56 Other | | 0.02152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58773e+06 ave 1.58773e+06 max 1.58773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587732 Ave neighs/atom = 396.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378219880692, Press = 0.00543293134509348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 Loop time of 29.6353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.232 hours/ns, 33.744 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.386 | 29.386 | 29.386 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065665 | 0.065665 | 0.065665 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.55 Other | | 0.02002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58183e+06 ave 1.58183e+06 max 1.58183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581828 Ave neighs/atom = 395.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384773378823, Press = 0.00457137424719992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 Loop time of 29.141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.965 ns/day, 8.095 hours/ns, 34.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.897 | 28.897 | 28.897 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063817 | 0.063817 | 0.063817 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.55 Other | | 0.01968 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58593e+06 ave 1.58593e+06 max 1.58593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585934 Ave neighs/atom = 396.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385719540152, Press = -0.101289933363547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 Loop time of 28.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.045 hours/ns, 34.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.719 | 28.719 | 28.719 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063795 | 0.063795 | 0.063795 | 0.0 | 0.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.15923 | 0.15923 | 0.15923 | 0.0 | 0.55 Other | | 0.01959 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58417e+06 ave 1.58417e+06 max 1.58417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584170 Ave neighs/atom = 396.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.393684299406, Press = 0.0310999411282209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 Loop time of 28.2215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.839 hours/ns, 35.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.982 | 27.982 | 27.982 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.56 Other | | 0.01902 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583310 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394308627348, Press = -0.0411252522700697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 Loop time of 27.6349 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.676 hours/ns, 36.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.4 | 27.4 | 27.4 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 0.56 Other | | 0.01874 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59012e+06 ave 1.59012e+06 max 1.59012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590120 Ave neighs/atom = 397.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.398855399882, Press = -0.170742515481988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 Loop time of 28.212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.063 ns/day, 7.837 hours/ns, 35.446 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.974 | 27.974 | 27.974 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062573 | 0.062573 | 0.062573 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.156 | 0.156 | 0.156 | 0.0 | 0.55 Other | | 0.01912 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58119e+06 ave 1.58119e+06 max 1.58119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581192 Ave neighs/atom = 395.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.400084350026, Press = 0.109652813292293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 Loop time of 27.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.704 hours/ns, 36.056 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.499 | 27.499 | 27.499 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062194 | 0.062194 | 0.062194 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.56 Other | | 0.01892 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58451e+06 ave 1.58451e+06 max 1.58451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584506 Ave neighs/atom = 396.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.399923742231, Press = -0.0825865610430242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 Loop time of 28.6549 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.960 hours/ns, 34.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.414 | 28.414 | 28.414 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063249 | 0.063249 | 0.063249 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.55 Other | | 0.01948 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408713411839, Press = -0.0669190087523075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 Loop time of 28.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.993 ns/day, 8.018 hours/ns, 34.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063605 | 0.063605 | 0.063605 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.55 Other | | 0.01977 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58189e+06 ave 1.58189e+06 max 1.58189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581890 Ave neighs/atom = 395.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.408931558592, Press = 0.132159889628813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 Loop time of 27.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.648 hours/ns, 36.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.299 | 27.299 | 27.299 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061411 | 0.061411 | 0.061411 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.56 Other | | 0.01875 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58665e+06 ave 1.58665e+06 max 1.58665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586654 Ave neighs/atom = 396.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.409092243755, Press = -0.29917650025131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 Loop time of 29.0524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.808 | 28.808 | 28.808 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.55 Other | | 0.01961 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58812e+06 ave 1.58812e+06 max 1.58812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588124 Ave neighs/atom = 397.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409400023066, Press = 0.0325165860559404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 Loop time of 28.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 3.065 ns/day, 7.831 hours/ns, 35.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.953 | 27.953 | 27.953 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062591 | 0.062591 | 0.062591 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.56 Other | | 0.01891 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58219e+06 ave 1.58219e+06 max 1.58219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582186 Ave neighs/atom = 395.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.403491426952, Press = 0.0473043080983472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 Loop time of 27.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.721 hours/ns, 35.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.56 | 27.56 | 27.56 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062333 | 0.062333 | 0.062333 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.56 Other | | 0.01888 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58744e+06 ave 1.58744e+06 max 1.58744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587442 Ave neighs/atom = 396.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.402483964625, Press = -0.124171321305186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 Loop time of 28.1252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.887 | 27.887 | 27.887 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062806 | 0.062806 | 0.062806 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.56 Other | | 0.01907 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58501e+06 ave 1.58501e+06 max 1.58501e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585008 Ave neighs/atom = 396.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.396450037918, Press = 0.0743240079126023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 Loop time of 27.5672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.333 | 27.333 | 27.333 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.56 Other | | 0.01862 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58308e+06 ave 1.58308e+06 max 1.58308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583084 Ave neighs/atom = 395.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388774462848, Press = 0.0351247759418373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 Loop time of 28.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.210 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.161 | 28.161 | 28.161 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063068 | 0.063068 | 0.063068 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.55 Other | | 0.01926 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59099e+06 ave 1.59099e+06 max 1.59099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590994 Ave neighs/atom = 397.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.384896715528, Press = -0.192041462951836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 Loop time of 27.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 3.151 ns/day, 7.616 hours/ns, 36.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.186 | 27.186 | 27.186 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061785 | 0.061785 | 0.061785 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.56 Other | | 0.01846 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58178e+06 ave 1.58178e+06 max 1.58178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581778 Ave neighs/atom = 395.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.375525060795, Press = 0.111699483344349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 Loop time of 29.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.102 hours/ns, 34.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.921 | 28.921 | 28.921 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064301 | 0.064301 | 0.064301 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.55 Other | | 0.0197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58448e+06 ave 1.58448e+06 max 1.58448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584478 Ave neighs/atom = 396.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374436912043, Press = -0.0749671766395791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 Loop time of 28.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 3.056 ns/day, 7.853 hours/ns, 35.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.029 | 28.029 | 28.029 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064012 | 0.064012 | 0.064012 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.55 Other | | 0.01934 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587832 Ave neighs/atom = 396.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372919762293, Press = -0.0539086477005214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 Loop time of 29.197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.952 | 28.952 | 28.952 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064075 | 0.064075 | 0.064075 | 0.0 | 0.22 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.55 Other | | 0.01977 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58242e+06 ave 1.58242e+06 max 1.58242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582422 Ave neighs/atom = 395.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.370366597423, Press = 0.147900050241097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 Loop time of 28.1299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.814 hours/ns, 35.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.893 | 27.893 | 27.893 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062261 | 0.062261 | 0.062261 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.55 Other | | 0.01903 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58692e+06 ave 1.58692e+06 max 1.58692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586918 Ave neighs/atom = 396.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374187713383, Press = -0.218462035721884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 Loop time of 28.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.491 | 28.491 | 28.491 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063052 | 0.063052 | 0.063052 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.55 Other | | 0.01931 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58675e+06 ave 1.58675e+06 max 1.58675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586754 Ave neighs/atom = 396.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374697332577, Press = 0.0554116139426583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 Loop time of 28.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.866 hours/ns, 35.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.08 | 28.08 | 28.08 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062653 | 0.062653 | 0.062653 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.55 Other | | 0.01907 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58125e+06 ave 1.58125e+06 max 1.58125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581246 Ave neighs/atom = 395.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374722665845, Press = 0.0510235276533917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 Loop time of 29.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.873 | 28.873 | 28.873 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063674 | 0.063674 | 0.063674 | 0.0 | 0.22 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.55 Other | | 0.01983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5874e+06 ave 1.5874e+06 max 1.5874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587398 Ave neighs/atom = 396.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.366628805559, Press = -0.081573835924808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 Loop time of 28.309 on 1 procs for 1000 steps with 4000 atoms Performance: 3.052 ns/day, 7.864 hours/ns, 35.324 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.07 | 28.07 | 28.07 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062884 | 0.062884 | 0.062884 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.55 Other | | 0.0191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.364872376833, Press = 0.0824811232896739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 Loop time of 28.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 3.071 ns/day, 7.814 hours/ns, 35.548 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.893 | 27.893 | 27.893 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062121 | 0.062121 | 0.062121 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.56 Other | | 0.01925 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5836e+06 ave 1.5836e+06 max 1.5836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583596 Ave neighs/atom = 395.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35560621022, Press = -0.0287104982260877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 Loop time of 28.5243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.284 | 28.284 | 28.284 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062986 | 0.062986 | 0.062986 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.55 Other | | 0.01916 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58999e+06 ave 1.58999e+06 max 1.58999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589988 Ave neighs/atom = 397.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.352168317659, Press = -0.169303888483179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 263000 -11224.119 -11224.119 -11386.947 -11386.947 315.00207 315.00207 66782.15 66782.15 48.648606 48.648606 Loop time of 28.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.865 hours/ns, 35.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.076 | 28.076 | 28.076 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062994 | 0.062994 | 0.062994 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.55 Other | | 0.01904 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57942e+06 ave 1.57942e+06 max 1.57942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1579418 Ave neighs/atom = 394.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 66780.2814649898 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0