# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4374 4212.4374 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81264 -853.81264 Loop time of 131.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.472 hours/ns, 7.616 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.07 | 131.07 | 131.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.03 Output | 5.78e-05 | 5.78e-05 | 5.78e-05 | 0.0 | 0.00 Modify | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.13 Other | | 0.0179 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81264 -853.81264 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66445 -887.66445 Loop time of 136.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.822 hours/ns, 7.344 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.93 | 135.93 | 135.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 0.03 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.15541 | 0.15541 | 0.15541 | 0.0 | 0.11 Other | | 0.03823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532956.0 ave 532956 max 532956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532956 Ave neighs/atom = 133.23900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66445 -887.66445 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13243 523.13243 Loop time of 135.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.751 hours/ns, 7.358 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.67 | 135.67 | 135.67 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037769 | 0.037769 | 0.037769 | 0.0 | 0.03 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.1751 | 0.1751 | 0.1751 | 0.0 | 0.13 Other | | 0.01816 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13243 523.13243 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12746 514.12746 Loop time of 133.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.083 hours/ns, 7.491 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.29 | 133.29 | 133.29 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.12 Other | | 0.01808 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532754.0 ave 532754 max 532754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532754 Ave neighs/atom = 133.18850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12746 514.12746 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.889584 24.889584 Loop time of 136.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.934 hours/ns, 7.323 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.28 | 136.28 | 136.28 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058163 | 0.058163 | 0.058163 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20934 | 0.20934 | 0.20934 | 0.0 | 0.15 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533010.0 ave 533010 max 533010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533010 Ave neighs/atom = 133.25250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.186924458415, Press = -457.136166559428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.889584 24.889584 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0236 -1803.0236 Loop time of 128.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.670 ns/day, 35.820 hours/ns, 7.755 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.7 | 128.7 | 128.7 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037907 | 0.037907 | 0.037907 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.1897 | 0.1897 | 0.1897 | 0.0 | 0.15 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532990.0 ave 532990 max 532990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532990 Ave neighs/atom = 133.24750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693656499926, Press = -17.2364246547897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0236 -1803.0236 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00081 566.00081 Loop time of 133.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.996 hours/ns, 7.508 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.92 | 132.92 | 132.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07164 | 0.07164 | 0.07164 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18034 | 0.18034 | 0.18034 | 0.0 | 0.14 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532410.0 ave 532410 max 532410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532410 Ave neighs/atom = 133.10250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979382285093, Press = 29.815656834062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00081 566.00081 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7641 2684.7641 Loop time of 135.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.710 hours/ns, 7.366 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.52 | 135.52 | 135.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.13 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533328.0 ave 533328 max 533328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533328 Ave neighs/atom = 133.33200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926839593786, Press = -9.08734904316457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7641 2684.7641 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11491 332.11491 44195.006 44195.006 -156.4355 -156.4355 Loop time of 137.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.161 hours/ns, 7.279 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.16 | 137.16 | 137.16 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040623 | 0.040623 | 0.040623 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.12 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533328.0 ave 533328 max 533328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533328 Ave neighs/atom = 133.33200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60583034814, Press = -14.2747235675833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11491 332.11491 44195.006 44195.006 -156.4355 -156.4355 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 Loop time of 136.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.923 hours/ns, 7.325 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.29 | 136.29 | 136.29 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03792 | 0.03792 | 0.03792 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18308 | 0.18308 | 0.18308 | 0.0 | 0.13 Other | | 0.01818 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533154.0 ave 533154 max 533154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533154 Ave neighs/atom = 133.28850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757070370761, Press = -3.69147404163684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81852 330.81852 44217.769 44217.769 -676.65242 -676.65242 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21108 329.21108 44188.626 44188.626 59.213023 59.213023 Loop time of 135.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.570 hours/ns, 7.394 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.95 | 134.95 | 134.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038126 | 0.038126 | 0.038126 | 0.0 | 0.03 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.24272 | 0.24272 | 0.24272 | 0.0 | 0.18 Other | | 0.01872 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532590.0 ave 532590 max 532590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532590 Ave neighs/atom = 133.14750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.000101490484, Press = -1.13024606273634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21108 329.21108 44188.626 44188.626 59.213023 59.213023 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18574 334.18574 44156.712 44156.712 1604.3895 1604.3895 Loop time of 136.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.802 hours/ns, 7.348 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.82 | 135.82 | 135.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038729 | 0.038729 | 0.038729 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.20756 | 0.20756 | 0.20756 | 0.0 | 0.15 Other | | 0.01865 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532944.0 ave 532944 max 532944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532944 Ave neighs/atom = 133.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948491089645, Press = -2.28741079104208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18574 334.18574 44156.712 44156.712 1604.3895 1604.3895 13000 -17452.457 -17452.457 -17620.794 -17620.794 325.66057 325.66057 44201.928 44201.928 281.20576 281.20576 Loop time of 133.76 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.156 hours/ns, 7.476 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.47 | 133.47 | 133.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.16 Other | | 0.02816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533178.0 ave 533178 max 533178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533178 Ave neighs/atom = 133.29450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693837405625, Press = -11.5212600501189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.457 -17452.457 -17620.794 -17620.794 325.66057 325.66057 44201.928 44201.928 281.20576 281.20576 14000 -17458.588 -17458.588 -17626.775 -17626.775 325.36916 325.36916 44248.18 44248.18 -2250.9122 -2250.9122 Loop time of 132.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.779 hours/ns, 7.553 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.13 | 132.13 | 132.13 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057893 | 0.057893 | 0.057893 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18093 | 0.18093 | 0.18093 | 0.0 | 0.14 Other | | 0.03807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532786.0 ave 532786 max 532786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532786 Ave neighs/atom = 133.19650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.651399066108, Press = -1.23573201144235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.588 -17458.588 -17626.775 -17626.775 325.36916 325.36916 44248.18 44248.18 -2250.9122 -2250.9122 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.84792 331.84792 44186.322 44186.322 782.75518 782.75518 Loop time of 137.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.262 hours/ns, 7.260 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.44 | 137.44 | 137.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057858 | 0.057858 | 0.057858 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.22606 | 0.22606 | 0.22606 | 0.0 | 0.16 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532960.0 ave 532960 max 532960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532960 Ave neighs/atom = 133.24000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669889078638, Press = 1.76260353161796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.84792 331.84792 44186.322 44186.322 782.75518 782.75518 16000 -17448.805 -17448.805 -17623.779 -17623.779 338.49929 338.49929 44197.125 44197.125 363.32772 363.32772 Loop time of 138.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.410 hours/ns, 7.232 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.04 | 138.04 | 138.04 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037982 | 0.037982 | 0.037982 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18109 | 0.18109 | 0.18109 | 0.0 | 0.13 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533094.0 ave 533094 max 533094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533094 Ave neighs/atom = 133.27350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698229691794, Press = -2.48620890155109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.805 -17448.805 -17623.779 -17623.779 338.49929 338.49929 44197.125 44197.125 363.32772 363.32772 17000 -17451.502 -17451.502 -17623.671 -17623.671 333.0733 333.0733 44202.756 44202.756 22.074581 22.074581 Loop time of 134.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.644 ns/day, 37.267 hours/ns, 7.454 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.9 | 133.9 | 133.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 0.15 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533014.0 ave 533014 max 533014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533014 Ave neighs/atom = 133.25350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63796451334, Press = -1.52065827842602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.502 -17451.502 -17623.671 -17623.671 333.0733 333.0733 44202.756 44202.756 22.074581 22.074581 18000 -17459.224 -17459.224 -17626.765 -17626.765 324.12005 324.12005 44180.073 44180.073 541.7858 541.7858 Loop time of 136.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.920 hours/ns, 7.325 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.23 | 136.23 | 136.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043664 | 0.043664 | 0.043664 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.2025 | 0.2025 | 0.2025 | 0.0 | 0.15 Other | | 0.03851 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532926.0 ave 532926 max 532926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532926 Ave neighs/atom = 133.23150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.528102360043, Press = -1.92556425441481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.224 -17459.224 -17626.765 -17626.765 324.12005 324.12005 44180.073 44180.073 541.7858 541.7858 19000 -17453.772 -17453.772 -17623.218 -17623.218 327.80418 327.80418 44198.701 44198.701 111.12315 111.12315 Loop time of 135.594 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.665 hours/ns, 7.375 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.33 | 135.33 | 135.33 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037634 | 0.037634 | 0.037634 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.20517 | 0.20517 | 0.20517 | 0.0 | 0.15 Other | | 0.01824 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533184.0 ave 533184 max 533184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533184 Ave neighs/atom = 133.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.527999526608, Press = -2.02406661665197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.772 -17453.772 -17623.218 -17623.218 327.80418 327.80418 44198.701 44198.701 111.12315 111.12315 20000 -17452.897 -17452.897 -17625.379 -17625.379 333.67957 333.67957 44194.802 44194.802 171.61752 171.61752 Loop time of 135.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.637 ns/day, 37.674 hours/ns, 7.373 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.41 | 135.41 | 135.41 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.12 Other | | 0.01834 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532694.0 ave 532694 max 532694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532694 Ave neighs/atom = 133.17350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585722730577, Press = -2.13428733025855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.897 -17452.897 -17625.379 -17625.379 333.67957 333.67957 44194.802 44194.802 171.61752 171.61752 21000 -17453.642 -17453.642 -17626.621 -17626.621 334.6401 334.6401 44205.402 44205.402 -463.44902 -463.44902 Loop time of 139.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.719 hours/ns, 7.174 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.14 | 139.14 | 139.14 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 0.04 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.12 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532990.0 ave 532990 max 532990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532990 Ave neighs/atom = 133.24750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60581403184, Press = -2.29159088332041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.642 -17453.642 -17626.621 -17626.621 334.6401 334.6401 44205.402 44205.402 -463.44902 -463.44902 22000 -17457.656 -17457.656 -17624.817 -17624.817 323.38536 323.38536 44225.728 44225.728 -1235.775 -1235.775 Loop time of 129.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.920 hours/ns, 7.733 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.1 | 129.1 | 129.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037695 | 0.037695 | 0.037695 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.12 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532946.0 ave 532946 max 532946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532946 Ave neighs/atom = 133.23650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.624085135621, Press = -0.632229788188987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17457.656 -17457.656 -17624.817 -17624.817 323.38536 323.38536 44225.728 44225.728 -1235.775 -1235.775 23000 -17455.481 -17455.481 -17625.816 -17625.816 329.52561 329.52561 44169.277 44169.277 1112.8473 1112.8473 Loop time of 125.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.963 hours/ns, 7.945 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.63 | 125.63 | 125.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.14 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532896.0 ave 532896 max 532896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532896 Ave neighs/atom = 133.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.592324914622, Press = 1.21266042312874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17455.481 -17455.481 -17625.816 -17625.816 329.52561 329.52561 44169.277 44169.277 1112.8473 1112.8473 24000 -17449.775 -17449.775 -17622.605 -17622.605 334.35192 334.35192 44156.775 44156.775 1989.1351 1989.1351 Loop time of 126.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.133 hours/ns, 7.906 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.22 | 126.22 | 126.22 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037742 | 0.037742 | 0.037742 | 0.0 | 0.03 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.20014 | 0.20014 | 0.20014 | 0.0 | 0.16 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533210.0 ave 533210 max 533210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533210 Ave neighs/atom = 133.30250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713644271841, Press = -3.0473669051136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17449.775 -17449.775 -17622.605 -17622.605 334.35192 334.35192 44156.775 44156.775 1989.1351 1989.1351 25000 -17450.121 -17450.121 -17625.947 -17625.947 340.14843 340.14843 44241.641 44241.641 -1808.9386 -1808.9386 Loop time of 126.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.033 hours/ns, 7.929 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.87 | 125.87 | 125.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.14 Other | | 0.02807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532940.0 ave 532940 max 532940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532940 Ave neighs/atom = 133.23500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763593659176, Press = -4.84852957796573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17450.121 -17450.121 -17625.947 -17625.947 340.14843 340.14843 44241.641 44241.641 -1808.9386 -1808.9386 26000 -17460.606 -17460.606 -17632.17 -17632.17 331.90286 331.90286 44219.785 44219.785 -1663.9756 -1663.9756 Loop time of 125.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.995 hours/ns, 7.938 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.74 | 125.74 | 125.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.14 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532810.0 ave 532810 max 532810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532810 Ave neighs/atom = 133.20250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.703512315544, Press = -0.0325637385626438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17460.606 -17460.606 -17632.17 -17632.17 331.90286 331.90286 44219.785 44219.785 -1663.9756 -1663.9756 27000 -17450.59 -17450.59 -17623.074 -17623.074 333.68167 333.68167 44187.215 44187.215 758.01607 758.01607 Loop time of 125.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.831 hours/ns, 7.975 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.15 | 125.15 | 125.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058224 | 0.058224 | 0.058224 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.13 Other | | 0.0279 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533186.0 ave 533186 max 533186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533186 Ave neighs/atom = 133.29650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.6757878008, Press = -0.325227017214548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17450.59 -17450.59 -17623.074 -17623.074 333.68167 333.68167 44187.215 44187.215 758.01607 758.01607 28000 -17456.699 -17456.699 -17628.949 -17628.949 333.22907 333.22907 44181.587 44181.587 385.73369 385.73369 Loop time of 123.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.354 hours/ns, 8.086 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.42 | 123.42 | 123.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057965 | 0.057965 | 0.057965 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17452 | 0.17452 | 0.17452 | 0.0 | 0.14 Other | | 0.01831 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532974.0 ave 532974 max 532974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532974 Ave neighs/atom = 133.24350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618441348141, Press = -1.77846185628556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17456.699 -17456.699 -17628.949 -17628.949 333.22907 333.22907 44181.587 44181.587 385.73369 385.73369 29000 -17454.582 -17454.582 -17626.683 -17626.683 332.94098 332.94098 44219.64 44219.64 -993.17926 -993.17926 Loop time of 125.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.795 hours/ns, 7.983 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.03 | 125.03 | 125.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.13 Other | | 0.01822 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533198.0 ave 533198 max 533198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533198 Ave neighs/atom = 133.29950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656808416104, Press = -2.29873671448916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17454.582 -17454.582 -17626.683 -17626.683 332.94098 332.94098 44219.64 44219.64 -993.17926 -993.17926 30000 -17449.241 -17449.241 -17622.807 -17622.807 335.77616 335.77616 44260.373 44260.373 -2278.9021 -2278.9021 Loop time of 122.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.040 hours/ns, 8.160 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.3 | 122.3 | 122.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.03 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.16 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532928.0 ave 532928 max 532928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532928 Ave neighs/atom = 133.23200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664712228802, Press = 1.06664794420287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17449.241 -17449.241 -17622.807 -17622.807 335.77616 335.77616 44260.373 44260.373 -2278.9021 -2278.9021 31000 -17453.653 -17453.653 -17627.023 -17627.023 335.39713 335.39713 44150.223 44150.223 1824.5876 1824.5876 Loop time of 124.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.696 ns/day, 34.501 hours/ns, 8.051 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.96 | 123.96 | 123.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03787 | 0.03787 | 0.03787 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18607 | 0.18607 | 0.18607 | 0.0 | 0.15 Other | | 0.01833 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532660.0 ave 532660 max 532660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532660 Ave neighs/atom = 133.16500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686179023143, Press = 1.09164385401691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17453.653 -17453.653 -17627.023 -17627.023 335.39713 335.39713 44150.223 44150.223 1824.5876 1824.5876 32000 -17454.172 -17454.172 -17626.97 -17626.97 334.29053 334.29053 44170.912 44170.912 1019.8482 1019.8482 Loop time of 123.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.310 hours/ns, 8.096 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.28 | 123.28 | 123.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.18051 | 0.18051 | 0.18051 | 0.0 | 0.15 Other | | 0.0183 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533356.0 ave 533356 max 533356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533356 Ave neighs/atom = 133.33900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.715716150894, Press = -2.27893197223991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17454.172 -17454.172 -17626.97 -17626.97 334.29053 334.29053 44170.912 44170.912 1019.8482 1019.8482 33000 -17453.931 -17453.931 -17625.436 -17625.436 331.78774 331.78774 44218.327 44218.327 -861.23344 -861.23344 Loop time of 122.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.118 hours/ns, 8.142 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.56 | 122.56 | 122.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037641 | 0.037641 | 0.037641 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.20657 | 0.20657 | 0.20657 | 0.0 | 0.17 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533342.0 ave 533342 max 533342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533342 Ave neighs/atom = 133.33550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694040081436, Press = -1.66652651673848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17453.931 -17453.931 -17625.436 -17625.436 331.78774 331.78774 44218.327 44218.327 -861.23344 -861.23344 34000 -17457.63 -17457.63 -17624.635 -17624.635 323.08112 323.08112 44206.772 44206.772 -365.88131 -365.88131 Loop time of 120.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.591 hours/ns, 8.269 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.69 | 120.69 | 120.69 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 0.03 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.15 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533030.0 ave 533030 max 533030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533030 Ave neighs/atom = 133.25750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729120392975, Press = -0.445175551387643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17457.63 -17457.63 -17624.635 -17624.635 323.08112 323.08112 44206.772 44206.772 -365.88131 -365.88131 35000 -17450.97 -17450.97 -17623.894 -17623.894 334.53194 334.53194 44188.524 44188.524 551.42247 551.42247 Loop time of 122.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.055 hours/ns, 8.157 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.33 | 122.33 | 122.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037783 | 0.037783 | 0.037783 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.16 Other | | 0.03258 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533014.0 ave 533014 max 533014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533014 Ave neighs/atom = 133.25350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.680448149187, Press = -0.452987225830937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17450.97 -17450.97 -17623.894 -17623.894 334.53194 334.53194 44188.524 44188.524 551.42247 551.42247 36000 -17457.392 -17457.392 -17628.349 -17628.349 330.72767 330.72767 44176.575 44176.575 468.6296 468.6296 Loop time of 122.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.157 hours/ns, 8.133 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.71 | 122.71 | 122.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058586 | 0.058586 | 0.058586 | 0.0 | 0.05 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.15 Other | | 0.01798 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533114.0 ave 533114 max 533114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533114 Ave neighs/atom = 133.27850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676513623867, Press = -1.26704263316609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17457.392 -17457.392 -17628.349 -17628.349 330.72767 330.72767 44176.575 44176.575 468.6296 468.6296 37000 -17452.042 -17452.042 -17625.077 -17625.077 334.74731 334.74731 44218.018 44218.018 -839.03919 -839.03919 Loop time of 121.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.822 hours/ns, 8.213 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.54 | 121.54 | 121.54 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.14 Other | | 0.01821 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533026.0 ave 533026 max 533026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533026 Ave neighs/atom = 133.25650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667527843847, Press = -1.91321454464665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.042 -17452.042 -17625.077 -17625.077 334.74731 334.74731 44218.018 44218.018 -839.03919 -839.03919 38000 -17454.999 -17454.999 -17626.386 -17626.386 331.56086 331.56086 44246.958 44246.958 -2260.6474 -2260.6474 Loop time of 120.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.389 hours/ns, 8.320 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.96 | 119.96 | 119.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.16 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532810.0 ave 532810 max 532810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532810 Ave neighs/atom = 133.20250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687616002012, Press = 0.310300915786116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17454.999 -17454.999 -17626.386 -17626.386 331.56086 331.56086 44246.958 44246.958 -2260.6474 -2260.6474 39000 -17453.223 -17453.223 -17624.912 -17624.912 332.14452 332.14452 44157.47 44157.47 1655.5334 1655.5334 Loop time of 119.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.233 hours/ns, 8.359 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.42 | 119.42 | 119.42 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037392 | 0.037392 | 0.037392 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1595 | 0.1595 | 0.1595 | 0.0 | 0.13 Other | | 0.018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532626.0 ave 532626 max 532626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532626 Ave neighs/atom = 133.15650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.708159049117, Press = 0.937153923314898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17453.223 -17453.223 -17624.912 -17624.912 332.14452 332.14452 44157.47 44157.47 1655.5334 1655.5334 40000 -17447.452 -17447.452 -17624.208 -17624.208 341.94705 341.94705 44176.986 44176.986 1046.6741 1046.6741 Loop time of 119.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.157 hours/ns, 8.378 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.15 | 119.15 | 119.15 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037487 | 0.037487 | 0.037487 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15989 | 0.15989 | 0.15989 | 0.0 | 0.13 Other | | 0.01798 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533176.0 ave 533176 max 533176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533176 Ave neighs/atom = 133.29400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742759051017, Press = -1.81004278839121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17447.452 -17447.452 -17624.208 -17624.208 341.94705 341.94705 44176.986 44176.986 1046.6741 1046.6741 41000 -17455.934 -17455.934 -17627.83 -17627.83 332.54495 332.54495 44201.064 44201.064 -470.65165 -470.65165 Loop time of 119.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.072 hours/ns, 8.399 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.82 | 118.82 | 118.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037456 | 0.037456 | 0.037456 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17951 | 0.17951 | 0.17951 | 0.0 | 0.15 Other | | 0.02409 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532868.0 ave 532868 max 532868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532868 Ave neighs/atom = 133.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767042558108, Press = -1.2292152606024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17455.934 -17455.934 -17627.83 -17627.83 332.54495 332.54495 44201.064 44201.064 -470.65165 -470.65165 42000 -17456.365 -17456.365 -17626.722 -17626.722 329.56671 329.56671 44189.675 44189.675 137.57288 137.57288 Loop time of 120.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.495 hours/ns, 8.293 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.36 | 120.36 | 120.36 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.14 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533034.0 ave 533034 max 533034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533034 Ave neighs/atom = 133.25850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756037047109, Press = -0.76671214097128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17456.365 -17456.365 -17626.722 -17626.722 329.56671 329.56671 44189.675 44189.675 137.57288 137.57288 43000 -17455.619 -17455.619 -17626.886 -17626.886 331.3268 331.3268 44193.66 44193.66 -82.542499 -82.542499 Loop time of 118.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.038 hours/ns, 8.408 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.68 | 118.68 | 118.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057556 | 0.057556 | 0.057556 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.13 Other | | 0.03793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168.0 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762675167731, Press = -0.694249035199071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17455.619 -17455.619 -17626.886 -17626.886 331.3268 331.3268 44193.66 44193.66 -82.542499 -82.542499 44000 -17453.41 -17453.41 -17625.746 -17625.746 333.39677 333.39677 44179.41 44179.41 698.00035 698.00035 Loop time of 122.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.100 hours/ns, 8.146 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.51 | 122.51 | 122.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.06 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.13 Other | | 0.01814 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532944.0 ave 532944 max 532944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532944 Ave neighs/atom = 133.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797605366007, Press = -0.73081618353705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17453.41 -17453.41 -17625.746 -17625.746 333.39677 333.39677 44179.41 44179.41 698.00035 698.00035 45000 -17451.592 -17451.592 -17622.179 -17622.179 330.01323 330.01323 44194.114 44194.114 462.89291 462.89291 Loop time of 110.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.822 hours/ns, 9.012 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.74 | 110.74 | 110.74 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.14 Other | | 0.01799 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533168.0 ave 533168 max 533168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533168 Ave neighs/atom = 133.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804340172088, Press = -1.90299437166297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17451.592 -17451.592 -17622.179 -17622.179 330.01323 330.01323 44194.114 44194.114 462.89291 462.89291 46000 -17457.237 -17457.237 -17627.464 -17627.464 329.31601 329.31601 44240.128 44240.128 -2067.0964 -2067.0964 Loop time of 107.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.870 hours/ns, 9.299 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.32 | 107.32 | 107.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036739 | 0.036739 | 0.036739 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.15 Other | | 0.01771 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533088.0 ave 533088 max 533088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533088 Ave neighs/atom = 133.27200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791927582235, Press = -0.981925469984734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17457.237 -17457.237 -17627.464 -17627.464 329.31601 329.31601 44240.128 44240.128 -2067.0964 -2067.0964 47000 -17451.862 -17451.862 -17622.176 -17622.176 329.48417 329.48417 44190.818 44190.818 502.98392 502.98392 Loop time of 106.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.671 hours/ns, 9.362 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.6 | 106.6 | 106.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036737 | 0.036737 | 0.036737 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15745 | 0.15745 | 0.15745 | 0.0 | 0.15 Other | | 0.01769 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532820.0 ave 532820 max 532820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532820 Ave neighs/atom = 133.20500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785736015994, Press = 0.651952584868916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17451.862 -17451.862 -17622.176 -17622.176 329.48417 329.48417 44190.818 44190.818 502.98392 502.98392 48000 -17452.764 -17452.764 -17627.186 -17627.186 337.43224 337.43224 44150.938 44150.938 1753.8275 1753.8275 Loop time of 107.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.731 hours/ns, 9.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.82 | 106.82 | 106.82 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 0.15 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532746.0 ave 532746 max 532746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532746 Ave neighs/atom = 133.18650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76123296779, Press = -0.834731701396306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17452.764 -17452.764 -17627.186 -17627.186 337.43224 337.43224 44150.938 44150.938 1753.8275 1753.8275 49000 -17448.519 -17448.519 -17623.141 -17623.141 337.81963 337.81963 44208.827 44208.827 -214.34482 -214.34482 Loop time of 107.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.877 hours/ns, 9.297 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.34 | 107.34 | 107.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036732 | 0.036732 | 0.036732 | 0.0 | 0.03 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.15 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533114.0 ave 533114 max 533114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533114 Ave neighs/atom = 133.27850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76005044168, Press = -1.81185502803722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17448.519 -17448.519 -17623.141 -17623.141 337.81963 337.81963 44208.827 44208.827 -214.34482 -214.34482 50000 -17455.381 -17455.381 -17628.795 -17628.795 335.48256 335.48256 44225.035 44225.035 -1441.2368 -1441.2368 Loop time of 103.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.828 hours/ns, 9.636 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.57 | 103.57 | 103.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035984 | 0.035984 | 0.035984 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15423 | 0.15423 | 0.15423 | 0.0 | 0.15 Other | | 0.01728 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532820.0 ave 532820 max 532820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532820 Ave neighs/atom = 133.20500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744736438335, Press = -0.804795711701679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17455.381 -17455.381 -17628.795 -17628.795 335.48256 335.48256 44225.035 44225.035 -1441.2368 -1441.2368 51000 -17452.007 -17452.007 -17625.832 -17625.832 336.27772 336.27772 44197.089 44197.089 92.467898 92.467898 Loop time of 102.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.480 hours/ns, 9.753 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.32 | 102.32 | 102.32 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 0.04 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.15 Other | | 0.01733 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533162.0 ave 533162 max 533162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533162 Ave neighs/atom = 133.29050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.735836766974, Press = -0.132640966164253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17452.007 -17452.007 -17625.832 -17625.832 336.27772 336.27772 44197.089 44197.089 92.467898 92.467898 52000 -17456.693 -17456.693 -17626.214 -17626.214 327.94976 327.94976 44157.806 44157.806 1504.4927 1504.4927 Loop time of 103.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.793 hours/ns, 9.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.44 | 103.44 | 103.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0364 | 0.0364 | 0.0364 | 0.0 | 0.04 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.15 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533064.0 ave 533064 max 533064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533064 Ave neighs/atom = 133.26600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696387060918, Press = -0.819506121010606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17456.693 -17456.693 -17626.214 -17626.214 327.94976 327.94976 44157.806 44157.806 1504.4927 1504.4927 53000 -17452.962 -17452.962 -17623.276 -17623.276 329.4843 329.4843 44213.504 44213.504 -505.07319 -505.07319 Loop time of 100.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.001 hours/ns, 9.920 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.6 | 100.6 | 100.6 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035675 | 0.035675 | 0.035675 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.15 Other | | 0.01708 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533180.0 ave 533180 max 533180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533180 Ave neighs/atom = 133.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697249420781, Press = -2.3284458326725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17452.962 -17452.962 -17623.276 -17623.276 329.4843 329.4843 44213.504 44213.504 -505.07319 -505.07319 54000 -17453.851 -17453.851 -17618.442 -17618.442 318.4124 318.4124 44272.602 44272.602 -2672.1005 -2672.1005 Loop time of 99.7789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.716 hours/ns, 10.022 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.575 | 99.575 | 99.575 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035276 | 0.035276 | 0.035276 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.15 Other | | 0.01708 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532750.0 ave 532750 max 532750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532750 Ave neighs/atom = 133.18750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684802556341, Press = -0.0963127715163661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17453.851 -17453.851 -17618.442 -17618.442 318.4124 318.4124 44272.602 44272.602 -2672.1005 -2672.1005 55000 -17458.988 -17458.988 -17628.288 -17628.288 327.52224 327.52224 44171.125 44171.125 678.78128 678.78128 Loop time of 98.6332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.398 hours/ns, 10.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.429 | 98.429 | 98.429 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035168 | 0.035168 | 0.035168 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.15 Other | | 0.01682 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532026.0 ave 532026 max 532026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532026 Ave neighs/atom = 133.00650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670948204941, Press = 0.206779608827801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17458.988 -17458.988 -17628.288 -17628.288 327.52224 327.52224 44171.125 44171.125 678.78128 678.78128 56000 -17451.403 -17451.403 -17625.017 -17625.017 335.86814 335.86814 44166.974 44166.974 1384.5052 1384.5052 Loop time of 99.1061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.529 hours/ns, 10.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.904 | 98.904 | 98.904 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034993 | 0.034993 | 0.034993 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.15 Other | | 0.0168 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533134.0 ave 533134 max 533134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533134 Ave neighs/atom = 133.28350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.641791264957, Press = -0.70467280132846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17451.403 -17451.403 -17625.017 -17625.017 335.86814 335.86814 44166.974 44166.974 1384.5052 1384.5052 57000 -17453.666 -17453.666 -17626.718 -17626.718 334.78072 334.78072 44203.879 44203.879 -335.37485 -335.37485 Loop time of 99.2965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.582 hours/ns, 10.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.093 | 99.093 | 99.093 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.15 Other | | 0.01686 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533096.0 ave 533096 max 533096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533096 Ave neighs/atom = 133.27400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.628489518509, Press = -1.08597027163024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17453.666 -17453.666 -17626.718 -17626.718 334.78072 334.78072 44203.879 44203.879 -335.37485 -335.37485 58000 -17454.022 -17454.022 -17625.019 -17625.019 330.80483 330.80483 44245.724 44245.724 -1969.0385 -1969.0385 Loop time of 99.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.600 hours/ns, 10.065 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.156 | 99.156 | 99.156 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.04 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.15 Other | | 0.01687 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532926.0 ave 532926 max 532926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532926 Ave neighs/atom = 133.23150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.664537596573, Press = -0.582199825544333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17454.022 -17454.022 -17625.019 -17625.019 330.80483 330.80483 44245.724 44245.724 -1969.0385 -1969.0385 59000 -17447.248 -17447.248 -17624.02 -17624.02 341.97863 341.97863 44189.851 44189.851 558.82279 558.82279 Loop time of 99.5498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.653 hours/ns, 10.045 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.346 | 99.346 | 99.346 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 0.04 Output | 5.87e-05 | 5.87e-05 | 5.87e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.15 Other | | 0.01697 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532734.0 ave 532734 max 532734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532734 Ave neighs/atom = 133.18350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.708182618112, Press = 1.48443964106014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17447.248 -17447.248 -17624.02 -17624.02 341.97863 341.97863 44189.851 44189.851 558.82279 558.82279 60000 -17450.765 -17450.765 -17623.369 -17623.369 333.91396 333.91396 44159.41 44159.41 1791.5897 1791.5897 Loop time of 96.1615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.712 hours/ns, 10.399 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.962 | 95.962 | 95.962 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.15 Other | | 0.01661 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532936.0 ave 532936 max 532936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532936 Ave neighs/atom = 133.23400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.70509318733, Press = -0.745639960193402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17450.765 -17450.765 -17623.369 -17623.369 333.91396 333.91396 44159.41 44159.41 1791.5897 1791.5897 61000 -17460.181 -17460.181 -17626.856 -17626.856 322.44484 322.44484 44187.767 44187.767 102.25501 102.25501 Loop time of 102.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.403 hours/ns, 9.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.03 | 102.03 | 102.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 0.16 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533238.0 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.30950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687261034622, Press = -1.29213303138741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17460.181 -17460.181 -17626.856 -17626.856 322.44484 322.44484 44187.767 44187.767 102.25501 102.25501 62000 -17451.808 -17451.808 -17622.744 -17622.744 330.68576 330.68576 44244.843 44244.843 -1750.2524 -1750.2524 Loop time of 100.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.836 hours/ns, 9.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.99 | 99.99 | 99.99 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 0.04 Output | 7.12e-05 | 7.12e-05 | 7.12e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.16 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533104.0 ave 533104 max 533104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533104 Ave neighs/atom = 133.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.665682190538, Press = -0.606481156892418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17451.808 -17451.808 -17622.744 -17622.744 330.68576 330.68576 44244.843 44244.843 -1750.2524 -1750.2524 63000 -17457.405 -17457.405 -17628.594 -17628.594 331.17546 331.17546 44195.846 44195.846 -305.00137 -305.00137 Loop time of 100.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.825 hours/ns, 9.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.954 | 99.954 | 99.954 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.04 Output | 0.0001083 | 0.0001083 | 0.0001083 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.16 Other | | 0.01812 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532554.0 ave 532554 max 532554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532554 Ave neighs/atom = 133.13850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63858703268, Press = 0.49749844922788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17457.405 -17457.405 -17628.594 -17628.594 331.17546 331.17546 44195.846 44195.846 -305.00137 -305.00137 64000 -17454.803 -17454.803 -17627.457 -17627.457 334.0119 334.0119 44146.153 44146.153 1947.236 1947.236 Loop time of 99.6622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.684 hours/ns, 10.034 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.446 | 99.446 | 99.446 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 0.04 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.16 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532940.0 ave 532940 max 532940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532940 Ave neighs/atom = 133.23500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.642378537562, Press = -0.234939210974004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17454.803 -17454.803 -17627.457 -17627.457 334.0119 334.0119 44146.153 44146.153 1947.236 1947.236 65000 -17451.246 -17451.246 -17623.323 -17623.323 332.89389 332.89389 44198.253 44198.253 187.06169 187.06169 Loop time of 100.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.896 hours/ns, 9.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.21 | 100.21 | 100.21 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.04 Output | 8.88e-05 | 8.88e-05 | 8.88e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.16 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533242.0 ave 533242 max 533242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533242 Ave neighs/atom = 133.31050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.620624866215, Press = -1.18099245438526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17451.246 -17451.246 -17623.323 -17623.323 332.89389 332.89389 44198.253 44198.253 187.06169 187.06169 66000 -17457.792 -17457.792 -17627.555 -17627.555 328.41947 328.41947 44225.424 44225.424 -1454.9509 -1454.9509 Loop time of 100.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.844 hours/ns, 9.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.02 | 100.02 | 100.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 0.04 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.16 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532704.0 ave 532704 max 532704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532704 Ave neighs/atom = 133.17600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.628670873404, Press = -0.469392156831224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17457.792 -17457.792 -17627.555 -17627.555 328.41947 328.41947 44225.424 44225.424 -1454.9509 -1454.9509 67000 -17453.446 -17453.446 -17624.98 -17624.98 331.84425 331.84425 44189.965 44189.965 359.18769 359.18769 Loop time of 99.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.528 hours/ns, 10.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.885 | 98.885 | 98.885 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.16 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532902.0 ave 532902 max 532902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532902 Ave neighs/atom = 133.22550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.606358804009, Press = 0.375730186103985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17453.446 -17453.446 -17624.98 -17624.98 331.84425 331.84425 44189.965 44189.965 359.18769 359.18769 68000 -17456.283 -17456.283 -17630.618 -17630.618 337.26313 337.26313 44118.244 44118.244 2857.1846 2857.1846 Loop time of 100.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.819 hours/ns, 9.985 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.933 | 99.933 | 99.933 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038281 | 0.038281 | 0.038281 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1598 | 0.1598 | 0.1598 | 0.0 | 0.16 Other | | 0.01833 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532984.0 ave 532984 max 532984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532984 Ave neighs/atom = 133.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.5997947266, Press = -0.69785089647565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17456.283 -17456.283 -17630.618 -17630.618 337.26313 337.26313 44118.244 44118.244 2857.1846 2857.1846 69000 -17450.309 -17450.309 -17624.033 -17624.033 336.07982 336.07982 44227.375 44227.375 -994.20092 -994.20092 Loop time of 97.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.214 hours/ns, 10.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.76 | 97.76 | 97.76 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.16 Other | | 0.01759 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533530.0 ave 533530 max 533530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533530 Ave neighs/atom = 133.38250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.586595582299, Press = -1.44137769949302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17450.309 -17450.309 -17624.033 -17624.033 336.07982 336.07982 44227.375 44227.375 -994.20092 -994.20092 70000 -17453.073 -17453.073 -17625.549 -17625.549 333.66671 333.66671 44226.651 44226.651 -1140.8141 -1140.8141 Loop time of 94.0988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.139 hours/ns, 10.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.897 | 93.897 | 93.897 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.16 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532832.0 ave 532832 max 532832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532832 Ave neighs/atom = 133.20800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585133906795, Press = -0.235264193876832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17453.073 -17453.073 -17625.549 -17625.549 333.66671 333.66671 44226.651 44226.651 -1140.8141 -1140.8141 71000 -17458.045 -17458.045 -17627.783 -17627.783 328.36802 328.36802 44177.594 44177.594 479.25729 479.25729 Loop time of 94.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.266 hours/ns, 10.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.358 | 94.358 | 94.358 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.16 Other | | 0.0168 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532866.0 ave 532866 max 532866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532866 Ave neighs/atom = 133.21650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587280793524, Press = 0.113037979938709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17458.045 -17458.045 -17627.783 -17627.783 328.36802 328.36802 44177.594 44177.594 479.25729 479.25729 72000 -17450.654 -17450.654 -17624.748 -17624.748 336.79684 336.79684 44168.865 44168.865 1235.7052 1235.7052 Loop time of 94.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.188 hours/ns, 10.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.076 | 94.076 | 94.076 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.16 Other | | 0.01695 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.586259641982, Press = -0.405233942926398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17450.654 -17450.654 -17624.748 -17624.748 336.79684 336.79684 44168.865 44168.865 1235.7052 1235.7052 73000 -17454.949 -17454.949 -17629.385 -17629.385 337.45931 337.45931 44193.359 44193.359 -151.21142 -151.21142 Loop time of 94.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.228 hours/ns, 10.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.221 | 94.221 | 94.221 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.16 Other | | 0.01664 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532908.0 ave 532908 max 532908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532908 Ave neighs/atom = 133.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.56643415495, Press = -1.31260767721672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17454.949 -17454.949 -17629.385 -17629.385 337.45931 337.45931 44193.359 44193.359 -151.21142 -151.21142 74000 -17451.495 -17451.495 -17624.795 -17624.795 335.25959 335.25959 44313.538 44313.538 -4598.4616 -4598.4616 Loop time of 95.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.642 hours/ns, 10.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.706 | 95.706 | 95.706 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035955 | 0.035955 | 0.035955 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.16 Other | | 0.01707 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533070.0 ave 533070 max 533070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533070 Ave neighs/atom = 133.26750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.547833242607, Press = -0.614955447606249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17451.495 -17451.495 -17624.795 -17624.795 335.25959 335.25959 44313.538 44313.538 -4598.4616 -4598.4616 75000 -17457.394 -17457.394 -17626.178 -17626.178 326.52469 326.52469 44189.783 44189.783 195.53704 195.53704 Loop time of 94.4635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.915 ns/day, 26.240 hours/ns, 10.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.262 | 94.262 | 94.262 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035513 | 0.035513 | 0.035513 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.16 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532464.0 ave 532464 max 532464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532464 Ave neighs/atom = 133.11600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.539602306849, Press = 0.542934176758066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17457.394 -17457.394 -17626.178 -17626.178 326.52469 326.52469 44189.783 44189.783 195.53704 195.53704 76000 -17453.301 -17453.301 -17625.606 -17625.606 333.33429 333.33429 44168.697 44168.697 1252.6917 1252.6917 Loop time of 93.2744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.910 hours/ns, 10.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.073 | 93.073 | 93.073 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 0.04 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 0.16 Other | | 0.01676 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533110.0 ave 533110 max 533110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533110 Ave neighs/atom = 133.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.53354194555, Press = -0.249920161115377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17453.301 -17453.301 -17625.606 -17625.606 333.33429 333.33429 44168.697 44168.697 1252.6917 1252.6917 77000 -17452.073 -17452.073 -17622.771 -17622.771 330.22664 330.22664 44199.744 44199.744 215.71959 215.71959 Loop time of 94.8162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.338 hours/ns, 10.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.614 | 94.614 | 94.614 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.16 Other | | 0.01679 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533104.0 ave 533104 max 533104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533104 Ave neighs/atom = 133.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.549829531031, Press = -0.958232519599372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17452.073 -17452.073 -17622.771 -17622.771 330.22664 330.22664 44199.744 44199.744 215.71959 215.71959 78000 -17446.94 -17446.94 -17620.59 -17620.59 335.9373 335.9373 44249.337 44249.337 -1551.0774 -1551.0774 Loop time of 94.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.322 hours/ns, 10.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.556 | 94.556 | 94.556 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.16 Other | | 0.01692 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532760.0 ave 532760 max 532760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532760 Ave neighs/atom = 133.19000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.569579940594, Press = -0.498862982551264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17446.94 -17446.94 -17620.59 -17620.59 335.9373 335.9373 44249.337 44249.337 -1551.0774 -1551.0774 79000 -17454.801 -17454.801 -17627.979 -17627.979 335.02545 335.02545 44202.541 44202.541 -479.51163 -479.51163 Loop time of 94.3668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.165 | 94.165 | 94.165 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035741 | 0.035741 | 0.035741 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.16 Other | | 0.01693 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532580.0 ave 532580 max 532580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532580 Ave neighs/atom = 133.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.601075932772, Press = 0.684844307319546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17454.801 -17454.801 -17627.979 -17627.979 335.02545 335.02545 44202.541 44202.541 -479.51163 -479.51163 80000 -17450.493 -17450.493 -17623.129 -17623.129 333.97633 333.97633 44124.465 44124.465 3201.9475 3201.9475 Loop time of 94.0782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.133 hours/ns, 10.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.876 | 93.876 | 93.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.16 Other | | 0.0169 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533052.0 ave 533052 max 533052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533052 Ave neighs/atom = 133.26300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629578949165, Press = -0.181167431079934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17450.493 -17450.493 -17623.129 -17623.129 333.97633 333.97633 44124.465 44124.465 3201.9475 3201.9475 81000 -17450.977 -17450.977 -17625.771 -17625.771 338.15062 338.15062 44197.735 44197.735 63.642339 63.642339 Loop time of 90.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.252 hours/ns, 11.000 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.71 | 90.71 | 90.71 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.16 Other | | 0.01642 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532900.0 ave 532900 max 532900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532900 Ave neighs/atom = 133.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.630742488373, Press = -0.922369348254726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17450.977 -17450.977 -17625.771 -17625.771 338.15062 338.15062 44197.735 44197.735 63.642339 63.642339 82000 -17454.109 -17454.109 -17622.488 -17622.488 325.7409 325.7409 44225.285 44225.285 -897.63319 -897.63319 Loop time of 86.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.984 hours/ns, 11.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.154 | 86.154 | 86.154 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033099 | 0.033099 | 0.033099 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.14073 | 0.14073 | 0.14073 | 0.0 | 0.16 Other | | 0.0156 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533152.0 ave 533152 max 533152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533152 Ave neighs/atom = 133.28800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.650556972175, Press = -0.357541443615847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17454.109 -17454.109 -17622.488 -17622.488 325.7409 325.7409 44225.285 44225.285 -897.63319 -897.63319 83000 -17450.34 -17450.34 -17622.699 -17622.699 333.4396 333.4396 44206.311 44206.311 -149.31955 -149.31955 Loop time of 89.4514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.848 hours/ns, 11.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.258 | 89.258 | 89.258 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 0.04 Output | 5.75e-05 | 5.75e-05 | 5.75e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.16 Other | | 0.01593 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532682.0 ave 532682 max 532682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532682 Ave neighs/atom = 133.17050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684566197663, Press = 0.185025580930473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17450.34 -17450.34 -17622.699 -17622.699 333.4396 333.4396 44206.311 44206.311 -149.31955 -149.31955 84000 -17454.122 -17454.122 -17624.515 -17624.515 329.63736 329.63736 44137.812 44137.812 2527.1288 2527.1288 Loop time of 87.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.961 | 86.961 | 86.961 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14162 | 0.14162 | 0.14162 | 0.0 | 0.16 Other | | 0.01576 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532600.0 ave 532600 max 532600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532600 Ave neighs/atom = 133.15000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.680912216645, Press = -0.17248512440158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17454.122 -17454.122 -17624.515 -17624.515 329.63736 329.63736 44137.812 44137.812 2527.1288 2527.1288 85000 -17456.455 -17456.455 -17628.042 -17628.042 331.94709 331.94709 44201.783 44201.783 -459.0441 -459.0441 Loop time of 88.4423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.567 hours/ns, 11.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.25 | 88.25 | 88.25 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.16 Other | | 0.01581 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533050.0 ave 533050 max 533050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533050 Ave neighs/atom = 133.26250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691284664688, Press = -1.43966562546383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17456.455 -17456.455 -17628.042 -17628.042 331.94709 331.94709 44201.783 44201.783 -459.0441 -459.0441 86000 -17452.028 -17452.028 -17626.94 -17626.94 338.38032 338.38032 44277.421 44277.421 -3328.9705 -3328.9705 Loop time of 84.8748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.576 hours/ns, 11.782 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.688 | 84.688 | 84.688 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.16 Other | | 0.01532 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.68328741949, Press = -0.165680520674624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17452.028 -17452.028 -17626.94 -17626.94 338.38032 338.38032 44277.421 44277.421 -3328.9705 -3328.9705 87000 -17455.024 -17455.024 -17627.683 -17627.683 334.01958 334.01958 44195.481 44195.481 -50.741172 -50.741172 Loop time of 84.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.485 hours/ns, 11.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.358 | 84.358 | 84.358 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.16 Other | | 0.01518 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532658.0 ave 532658 max 532658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532658 Ave neighs/atom = 133.16450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686631315235, Press = 0.205048413772306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17455.024 -17455.024 -17627.683 -17627.683 334.01958 334.01958 44195.481 44195.481 -50.741172 -50.741172 88000 -17450.172 -17450.172 -17625.959 -17625.959 340.07109 340.07109 44180.507 44180.507 779.10375 779.10375 Loop time of 85.1565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.655 hours/ns, 11.743 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.969 | 84.969 | 84.969 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13964 | 0.13964 | 0.13964 | 0.0 | 0.16 Other | | 0.01561 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533132.0 ave 533132 max 533132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533132 Ave neighs/atom = 133.28300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.6895552885, Press = -0.192862734133303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17450.172 -17450.172 -17625.959 -17625.959 340.07109 340.07109 44180.507 44180.507 779.10375 779.10375 89000 -17456.299 -17456.299 -17625.156 -17625.156 326.66415 326.66415 44208.354 44208.354 -441.30656 -441.30656 Loop time of 85.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.917 | 84.917 | 84.917 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032463 | 0.032463 | 0.032463 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.13974 | 0.13974 | 0.13974 | 0.0 | 0.16 Other | | 0.01535 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533252.0 ave 533252 max 533252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533252 Ave neighs/atom = 133.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.667920489842, Press = -0.716550502544289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17456.299 -17456.299 -17625.156 -17625.156 326.66415 326.66415 44208.354 44208.354 -441.30656 -441.30656 90000 -17452.707 -17452.707 -17625.758 -17625.758 334.78048 334.78048 44270.304 44270.304 -2978.9947 -2978.9947 Loop time of 84.1399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.372 hours/ns, 11.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.953 | 83.953 | 83.953 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03248 | 0.03248 | 0.03248 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533056.0 ave 533056 max 533056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533056 Ave neighs/atom = 133.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670593638268, Press = 0.0124257518617516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17452.707 -17452.707 -17625.758 -17625.758 334.78048 334.78048 44270.304 44270.304 -2978.9947 -2978.9947 91000 -17446.773 -17446.773 -17621.276 -17621.276 337.58776 337.58776 44169.756 44169.756 1721.3 1721.3 Loop time of 84.3685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.436 hours/ns, 11.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.182 | 84.182 | 84.182 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032329 | 0.032329 | 0.032329 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.16 Other | | 0.01524 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532728.0 ave 532728 max 532728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532728 Ave neighs/atom = 133.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67967308946, Press = 0.829255988285868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17446.773 -17446.773 -17621.276 -17621.276 337.58776 337.58776 44169.756 44169.756 1721.3 1721.3 92000 -17453.685 -17453.685 -17624.054 -17624.054 329.59032 329.59032 44162.849 44162.849 1610.2191 1610.2191 Loop time of 84.868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.574 hours/ns, 11.783 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.681 | 84.681 | 84.681 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 0.16 Other | | 0.01528 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533126.0 ave 533126 max 533126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533126 Ave neighs/atom = 133.28150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712553052898, Press = -0.521075364444239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17453.685 -17453.685 -17624.054 -17624.054 329.59032 329.59032 44162.849 44162.849 1610.2191 1610.2191 93000 -17452.511 -17452.511 -17625.737 -17625.737 335.11719 335.11719 44224.025 44224.025 -1055.1611 -1055.1611 Loop time of 85.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.702 hours/ns, 11.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.14 | 85.14 | 85.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13977 | 0.13977 | 0.13977 | 0.0 | 0.16 Other | | 0.01539 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533034.0 ave 533034 max 533034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533034 Ave neighs/atom = 133.25850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729789016041, Press = -0.547881217771846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17452.511 -17452.511 -17625.737 -17625.737 335.11719 335.11719 44224.025 44224.025 -1055.1611 -1055.1611 94000 -17454.889 -17454.889 -17627.075 -17627.075 333.10545 333.10545 44233.539 44233.539 -1611.8043 -1611.8043 Loop time of 84.4956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.471 hours/ns, 11.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.309 | 84.309 | 84.309 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.16 Other | | 0.01532 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532974.0 ave 532974 max 532974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532974 Ave neighs/atom = 133.24350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756503768997, Press = 0.112365612249891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17454.889 -17454.889 -17627.075 -17627.075 333.10545 333.10545 44233.539 44233.539 -1611.8043 -1611.8043 95000 -17451.956 -17451.956 -17625.597 -17625.597 335.92035 335.92035 44171.702 44171.702 1104.4011 1104.4011 Loop time of 85.0884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.636 hours/ns, 11.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.901 | 84.901 | 84.901 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032379 | 0.032379 | 0.032379 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.16 Other | | 0.01519 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532854.0 ave 532854 max 532854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532854 Ave neighs/atom = 133.21350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768924189273, Press = 0.375427009680148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17451.956 -17451.956 -17625.597 -17625.597 335.92035 335.92035 44171.702 44171.702 1104.4011 1104.4011 96000 -17456.123 -17456.123 -17629.621 -17629.621 335.64507 335.64507 44140.718 44140.718 1996.2474 1996.2474 Loop time of 85.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.693 hours/ns, 11.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.106 | 85.106 | 85.106 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032653 | 0.032653 | 0.032653 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14026 | 0.14026 | 0.14026 | 0.0 | 0.16 Other | | 0.01536 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533212.0 ave 533212 max 533212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533212 Ave neighs/atom = 133.30300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785268183256, Press = -0.766628364978043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17456.123 -17456.123 -17629.621 -17629.621 335.64507 335.64507 44140.718 44140.718 1996.2474 1996.2474 97000 -17449.416 -17449.416 -17624.884 -17624.884 339.45509 339.45509 44256.342 44256.342 -2198.3714 -2198.3714 Loop time of 85.2933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.693 hours/ns, 11.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.106 | 85.106 | 85.106 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 0.16 Other | | 0.01534 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533282.0 ave 533282 max 533282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533282 Ave neighs/atom = 133.32050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.788951271068, Press = -0.789736631973094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17449.416 -17449.416 -17624.884 -17624.884 339.45509 339.45509 44256.342 44256.342 -2198.3714 -2198.3714 98000 -17456.671 -17456.671 -17628.617 -17628.617 332.64065 332.64065 44214.279 44214.279 -1051.154 -1051.154 Loop time of 84.9038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.584 hours/ns, 11.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532698.0 ave 532698 max 532698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532698 Ave neighs/atom = 133.17450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.784015384626, Press = 0.114602258026974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17456.671 -17456.671 -17628.617 -17628.617 332.64065 332.64065 44214.279 44214.279 -1051.154 -1051.154 99000 -17454.32 -17454.32 -17624.739 -17624.739 329.68664 329.68664 44175.516 44175.516 939.09892 939.09892 Loop time of 84.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.404 hours/ns, 11.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.069 | 84.069 | 84.069 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.13875 | 0.13875 | 0.13875 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532980.0 ave 532980 max 532980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532980 Ave neighs/atom = 133.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78789604561, Press = -0.0310223138338824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17454.32 -17454.32 -17624.739 -17624.739 329.68664 329.68664 44175.516 44175.516 939.09892 939.09892 100000 -17453.649 -17453.649 -17622.763 -17622.763 327.1627 327.1627 44189.317 44189.317 592.2209 592.2209 Loop time of 84.8424 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.567 hours/ns, 11.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.655 | 84.655 | 84.655 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533118.0 ave 533118 max 533118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533118 Ave neighs/atom = 133.27950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.763106497132, Press = -0.538699769102605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17453.649 -17453.649 -17622.763 -17622.763 327.1627 327.1627 44189.317 44189.317 592.2209 592.2209 101000 -17454.693 -17454.693 -17624.858 -17624.858 329.19499 329.19499 44259.473 44259.473 -2580.0474 -2580.0474 Loop time of 86.2292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.041 | 86.041 | 86.041 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.16 Other | | 0.01546 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533112.0 ave 533112 max 533112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533112 Ave neighs/atom = 133.27800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767025725727, Press = -0.423909635808845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17454.693 -17454.693 -17624.858 -17624.858 329.19499 329.19499 44259.473 44259.473 -2580.0474 -2580.0474 102000 -17447.577 -17447.577 -17620.188 -17620.188 333.92765 333.92765 44220.81 44220.81 -341.79555 -341.79555 Loop time of 84.0569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.349 hours/ns, 11.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.87 | 83.87 | 83.87 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032339 | 0.032339 | 0.032339 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1388 | 0.1388 | 0.1388 | 0.0 | 0.17 Other | | 0.01523 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532480.0 ave 532480 max 532480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532480 Ave neighs/atom = 133.12000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786042405367, Press = 1.0425341854277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17447.577 -17447.577 -17620.188 -17620.188 333.92765 333.92765 44220.81 44220.81 -341.79555 -341.79555 103000 -17456.31 -17456.31 -17628.824 -17628.824 333.73996 333.73996 44140.009 44140.009 2132.1965 2132.1965 Loop time of 85.621 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.784 hours/ns, 11.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.432 | 85.432 | 85.432 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.16 Other | | 0.01556 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532578.0 ave 532578 max 532578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532578 Ave neighs/atom = 133.14450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.795650788187, Press = -0.0905945057768283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17456.31 -17456.31 -17628.824 -17628.824 333.73996 333.73996 44140.009 44140.009 2132.1965 2132.1965 104000 -17451.375 -17451.375 -17623.767 -17623.767 333.50367 333.50367 44214.568 44214.568 -414.49724 -414.49724 Loop time of 82.726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.979 hours/ns, 12.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.541 | 82.541 | 82.541 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032012 | 0.032012 | 0.032012 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13815 | 0.13815 | 0.13815 | 0.0 | 0.17 Other | | 0.01518 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533374.0 ave 533374 max 533374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533374 Ave neighs/atom = 133.34350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.788164219123, Press = -0.532821589668202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17451.375 -17451.375 -17623.767 -17623.767 333.50367 333.50367 44214.568 44214.568 -414.49724 -414.49724 105000 -17454.788 -17454.788 -17626.118 -17626.118 331.44835 331.44835 44228.093 44228.093 -1326.0524 -1326.0524 Loop time of 85.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.860 hours/ns, 11.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.708 | 85.708 | 85.708 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13987 | 0.13987 | 0.13987 | 0.0 | 0.16 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532910.0 ave 532910 max 532910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532910 Ave neighs/atom = 133.22750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783271899417, Press = 0.0113976697099508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17454.788 -17454.788 -17626.118 -17626.118 331.44835 331.44835 44228.093 44228.093 -1326.0524 -1326.0524 106000 -17449.297 -17449.297 -17624.682 -17624.682 339.29563 339.29563 44194.496 44194.496 252.49008 252.49008 Loop time of 85.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.685 hours/ns, 11.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.077 | 85.077 | 85.077 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.16 Other | | 0.01537 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532824.0 ave 532824 max 532824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532824 Ave neighs/atom = 133.20600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804208201575, Press = 0.293531226625015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17449.297 -17449.297 -17624.682 -17624.682 339.29563 339.29563 44194.496 44194.496 252.49008 252.49008 107000 -17456.056 -17456.056 -17626.888 -17626.888 330.48528 330.48528 44147.566 44147.566 1937.8041 1937.8041 Loop time of 83.9335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.315 hours/ns, 11.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.748 | 83.748 | 83.748 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.16 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532818.0 ave 532818 max 532818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532818 Ave neighs/atom = 133.20450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807879852085, Press = -0.22798074465972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17456.056 -17456.056 -17626.888 -17626.888 330.48528 330.48528 44147.566 44147.566 1937.8041 1937.8041 108000 -17454.126 -17454.126 -17626.133 -17626.133 332.75907 332.75907 44228.42 44228.42 -1378.1527 -1378.1527 Loop time of 83.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.282 hours/ns, 11.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.63 | 83.63 | 83.63 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03203 | 0.03203 | 0.03203 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.17 Other | | 0.01515 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533408.0 ave 533408 max 533408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533408 Ave neighs/atom = 133.35200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812563606207, Press = -0.808099321367655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17454.126 -17454.126 -17626.133 -17626.133 332.75907 332.75907 44228.42 44228.42 -1378.1527 -1378.1527 109000 -17453.568 -17453.568 -17626.335 -17626.335 334.2281 334.2281 44248.261 44248.261 -2225.5935 -2225.5935 Loop time of 85.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.640 hours/ns, 11.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.916 | 84.916 | 84.916 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032638 | 0.032638 | 0.032638 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.16 Other | | 0.0153 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532834.0 ave 532834 max 532834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532834 Ave neighs/atom = 133.20850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793500450356, Press = 0.208818162633983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17453.568 -17453.568 -17626.335 -17626.335 334.2281 334.2281 44248.261 44248.261 -2225.5935 -2225.5935 110000 -17450.906 -17450.906 -17624.126 -17624.126 335.10496 335.10496 44184.635 44184.635 706.03962 706.03962 Loop time of 84.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.440 hours/ns, 11.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.197 | 84.197 | 84.197 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032272 | 0.032272 | 0.032272 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.16 Other | | 0.01528 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532832.0 ave 532832 max 532832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532832 Ave neighs/atom = 133.20800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804805956971, Press = 0.213320397887003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17450.906 -17450.906 -17624.126 -17624.126 335.10496 335.10496 44184.635 44184.635 706.03962 706.03962 111000 -17447.589 -17447.589 -17621.644 -17621.644 336.7218 336.7218 44195.275 44195.275 510.75143 510.75143 Loop time of 85.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.883 hours/ns, 11.631 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.789 | 85.789 | 85.789 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.16 Other | | 0.01542 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533032.0 ave 533032 max 533032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533032 Ave neighs/atom = 133.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81540343868, Press = -0.235209647487744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17447.589 -17447.589 -17621.644 -17621.644 336.7218 336.7218 44195.275 44195.275 510.75143 510.75143 112000 -17456.138 -17456.138 -17625.289 -17625.289 327.23457 327.23457 44207.342 44207.342 -449.28261 -449.28261 Loop time of 83.977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.327 hours/ns, 11.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.791 | 83.791 | 83.791 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032183 | 0.032183 | 0.032183 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.17 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532584.0 ave 532584 max 532584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532584 Ave neighs/atom = 133.14600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835851772805, Press = -0.237537210238469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17456.138 -17456.138 -17625.289 -17625.289 327.23457 327.23457 44207.342 44207.342 -449.28261 -449.28261 113000 -17448.939 -17448.939 -17623.134 -17623.134 336.99107 336.99107 44222.498 44222.498 -760.87454 -760.87454 Loop time of 86.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.966 hours/ns, 11.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.088 | 86.088 | 86.088 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032793 | 0.032793 | 0.032793 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.14077 | 0.14077 | 0.14077 | 0.0 | 0.16 Other | | 0.01543 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532696.0 ave 532696 max 532696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532696 Ave neighs/atom = 133.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835272365061, Press = 0.370654912925378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17448.939 -17448.939 -17623.134 -17623.134 336.99107 336.99107 44222.498 44222.498 -760.87454 -760.87454 114000 -17455.935 -17455.935 -17627.928 -17627.928 332.73271 332.73271 44129.448 44129.448 2528.7606 2528.7606 Loop time of 88.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.519 hours/ns, 11.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.078 | 88.078 | 88.078 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14223 | 0.14223 | 0.14223 | 0.0 | 0.16 Other | | 0.01563 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532794.0 ave 532794 max 532794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532794 Ave neighs/atom = 133.19850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84761314217, Press = 0.22861641042892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17455.935 -17455.935 -17627.928 -17627.928 332.73271 332.73271 44129.448 44129.448 2528.7606 2528.7606 115000 -17448.931 -17448.931 -17623.872 -17623.872 338.43561 338.43561 44185.143 44185.143 780.07706 780.07706 Loop time of 85.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.688 hours/ns, 11.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.091 | 85.091 | 85.091 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032541 | 0.032541 | 0.032541 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.16 Other | | 0.01526 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533262.0 ave 533262 max 533262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533262 Ave neighs/atom = 133.31550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864293803547, Press = -0.485706176604347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17448.931 -17448.931 -17623.872 -17623.872 338.43561 338.43561 44185.143 44185.143 780.07706 780.07706 116000 -17454.806 -17454.806 -17628.014 -17628.014 335.08266 335.08266 44225.181 44225.181 -1351.4147 -1351.4147 Loop time of 85.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.875 hours/ns, 11.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.761 | 85.761 | 85.761 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032531 | 0.032531 | 0.032531 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.14045 | 0.14045 | 0.14045 | 0.0 | 0.16 Other | | 0.01542 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532982.0 ave 532982 max 532982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532982 Ave neighs/atom = 133.24550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88074918711, Press = -0.225878220314094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17454.806 -17454.806 -17628.014 -17628.014 335.08266 335.08266 44225.181 44225.181 -1351.4147 -1351.4147 117000 -17448.697 -17448.697 -17621.56 -17621.56 334.4149 334.4149 44218.089 44218.089 -431.42673 -431.42673 Loop time of 84.5574 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.488 hours/ns, 11.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.371 | 84.371 | 84.371 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.16 Other | | 0.01521 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533130.0 ave 533130 max 533130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533130 Ave neighs/atom = 133.28250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896512835436, Press = 0.113087708378834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17448.697 -17448.697 -17621.56 -17621.56 334.4149 334.4149 44218.089 44218.089 -431.42673 -431.42673 118000 -17453.405 -17453.405 -17624.25 -17624.25 330.5118 330.5118 44184.76 44184.76 646.49114 646.49114 Loop time of 82.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.993 hours/ns, 12.081 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.591 | 82.591 | 82.591 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03166 | 0.03166 | 0.03166 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.17 Other | | 0.01493 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532758.0 ave 532758 max 532758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532758 Ave neighs/atom = 133.18950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917073107947, Press = -0.0242790421867311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17453.405 -17453.405 -17624.25 -17624.25 330.5118 330.5118 44184.76 44184.76 646.49114 646.49114 119000 -17448.311 -17448.311 -17621.938 -17621.938 335.89425 335.89425 44198.735 44198.735 353.18173 353.18173 Loop time of 82.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.002 hours/ns, 12.076 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.625 | 82.625 | 82.625 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031685 | 0.031685 | 0.031685 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.17 Other | | 0.0148 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533056.0 ave 533056 max 533056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533056 Ave neighs/atom = 133.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924062345859, Press = -0.266862657721055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17448.311 -17448.311 -17621.938 -17621.938 335.89425 335.89425 44198.735 44198.735 353.18173 353.18173 120000 -17452.985 -17452.985 -17623.578 -17623.578 330.02318 330.02318 44216.212 44216.212 -664.99214 -664.99214 Loop time of 81.1523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.542 hours/ns, 12.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.97 | 80.97 | 80.97 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031614 | 0.031614 | 0.031614 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.17 Other | | 0.0148 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532972.0 ave 532972 max 532972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532972 Ave neighs/atom = 133.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918257760521, Press = -0.160370848468813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17452.985 -17452.985 -17623.578 -17623.578 330.02318 330.02318 44216.212 44216.212 -664.99214 -664.99214 121000 -17452.982 -17452.982 -17626.851 -17626.851 336.36009 336.36009 44196.038 44196.038 -59.371895 -59.371895 Loop time of 83.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.175 hours/ns, 11.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.246 | 83.246 | 83.246 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532686.0 ave 532686 max 532686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532686 Ave neighs/atom = 133.17150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925168998088, Press = 0.054886992678266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17452.982 -17452.982 -17626.851 -17626.851 336.36009 336.36009 44196.038 44196.038 -59.371895 -59.371895 122000 -17451.595 -17451.595 -17627.918 -17627.918 341.10846 341.10846 44168.569 44168.569 1033.062 1033.062 Loop time of 81.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.748 hours/ns, 12.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.709 | 81.709 | 81.709 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031676 | 0.031676 | 0.031676 | 0.0 | 0.04 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533234.0 ave 533234 max 533234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533234 Ave neighs/atom = 133.30850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923929041421, Press = -0.169970578874781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17451.595 -17451.595 -17627.918 -17627.918 341.10846 341.10846 44168.569 44168.569 1033.062 1033.062 123000 -17454.691 -17454.691 -17626.212 -17626.212 331.81995 331.81995 44225.386 44225.386 -1266.9347 -1266.9347 Loop time of 81.7542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.710 hours/ns, 12.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.571 | 81.571 | 81.571 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.17 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533236.0 ave 533236 max 533236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533236 Ave neighs/atom = 133.30900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933187548881, Press = -0.681881582343328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17454.691 -17454.691 -17626.212 -17626.212 331.81995 331.81995 44225.386 44225.386 -1266.9347 -1266.9347 124000 -17447.557 -17447.557 -17623.984 -17623.984 341.31016 341.31016 44270.105 44270.105 -2708.7842 -2708.7842 Loop time of 80.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.471 hours/ns, 12.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.715 | 80.715 | 80.715 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 0.17 Other | | 0.01479 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532930.0 ave 532930 max 532930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532930 Ave neighs/atom = 133.23250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947484789742, Press = 0.267088576190866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17447.557 -17447.557 -17623.984 -17623.984 341.31016 341.31016 44270.105 44270.105 -2708.7842 -2708.7842 125000 -17454.353 -17454.353 -17626.061 -17626.061 332.18118 332.18118 44164.227 44164.227 1244.6252 1244.6252 Loop time of 81.1709 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.547 hours/ns, 12.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.988 | 80.988 | 80.988 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13646 | 0.13646 | 0.13646 | 0.0 | 0.17 Other | | 0.01478 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532608.0 ave 532608 max 532608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532608 Ave neighs/atom = 133.15200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.96429982873, Press = 0.205747148477672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17454.353 -17454.353 -17626.061 -17626.061 332.18118 332.18118 44164.227 44164.227 1244.6252 1244.6252 126000 -17450.722 -17450.722 -17627.353 -17627.353 341.70505 341.70505 44191.528 44191.528 178.69012 178.69012 Loop time of 82.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.805 hours/ns, 12.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.916 | 81.916 | 81.916 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 0.04 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.13698 | 0.13698 | 0.13698 | 0.0 | 0.17 Other | | 0.0149 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533158.0 ave 533158 max 533158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533158 Ave neighs/atom = 133.28950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.971431171538, Press = -0.338100869994322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17450.722 -17450.722 -17627.353 -17627.353 341.70505 341.70505 44191.528 44191.528 178.69012 178.69012 127000 -17458.301 -17458.301 -17629.104 -17629.104 330.42904 330.42904 44212.894 44212.894 -1041.3631 -1041.3631 Loop time of 81.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.570 hours/ns, 12.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.072 | 81.072 | 81.072 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.17 Other | | 0.01466 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533074.0 ave 533074 max 533074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533074 Ave neighs/atom = 133.26850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969659651533, Press = -0.294261384157892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17458.301 -17458.301 -17629.104 -17629.104 330.42904 330.42904 44212.894 44212.894 -1041.3631 -1041.3631 128000 -17450.523 -17450.523 -17622.552 -17622.552 332.8022 332.8022 44218.641 44218.641 -652.42856 -652.42856 Loop time of 81.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.763 hours/ns, 12.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.762 | 81.762 | 81.762 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031607 | 0.031607 | 0.031607 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.17 Other | | 0.01489 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533068.0 ave 533068 max 533068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533068 Ave neighs/atom = 133.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44197.9498897534 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0