# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.653443209826946*${_u_distance} variable latticeconst_converted equal 2.653443209826946*1 lattice bcc ${latticeconst_converted} lattice bcc 2.65344320982695 Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000309944 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 18682.2591166175 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*${_u_distance}) variable V0_metal equal 18682.2591166175/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 18682.2591166175*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 18682.2591166175 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16696.256 -16696.256 -16772.004 -16772.004 293.15 293.15 18682.259 18682.259 4330.657 4330.657 1000 -16620.884 -16620.884 -16698.832 -16698.832 301.66726 301.66726 18730.555 18730.555 760.2409 760.2409 Loop time of 80.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.457 hours/ns, 12.369 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.542 | 80.542 | 80.542 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071146 | 0.071146 | 0.071146 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20177 | 0.20177 | 0.20177 | 0.0 | 0.25 Other | | 0.0319 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360000 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 180 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16620.884 -16620.884 -16698.832 -16698.832 301.66726 301.66726 18730.555 18730.555 760.2409 760.2409 2000 -16617.795 -16617.795 -16689.164 -16689.164 276.20547 276.20547 18760.143 18760.143 -8767.6262 -8767.6262 Loop time of 76.6878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.302 hours/ns, 13.040 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.401 | 76.401 | 76.401 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072644 | 0.072644 | 0.072644 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.24 Other | | 0.03182 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354554 ave 354554 max 354554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354554 Ave neighs/atom = 177.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16617.795 -16617.795 -16689.164 -16689.164 276.20547 276.20547 18760.143 18760.143 -8767.6262 -8767.6262 3000 -16622.631 -16622.631 -16693.318 -16693.318 273.56453 273.56453 18756.752 18756.752 -8325.5217 -8325.5217 Loop time of 72.7343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.188 ns/day, 20.204 hours/ns, 13.749 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.569 | 72.569 | 72.569 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0322 | 0.0322 | 0.0322 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.17 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353384 ave 353384 max 353384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353384 Ave neighs/atom = 176.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16622.631 -16622.631 -16693.318 -16693.318 273.56453 273.56453 18756.752 18756.752 -8325.5217 -8325.5217 4000 -16617.534 -16617.534 -16692.476 -16692.476 290.03451 290.03451 18746.707 18746.707 -4271.212 -4271.212 Loop time of 74.455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.682 hours/ns, 13.431 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.199 | 74.199 | 74.199 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062257 | 0.062257 | 0.062257 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.24 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353610 ave 353610 max 353610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353610 Ave neighs/atom = 176.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16617.534 -16617.534 -16692.476 -16692.476 290.03451 290.03451 18746.707 18746.707 -4271.212 -4271.212 5000 -16621.377 -16621.377 -16696.954 -16696.954 292.49141 292.49141 18722.493 18722.493 4008.4773 4008.4773 Loop time of 72.4578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.127 hours/ns, 13.801 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.151 | 72.151 | 72.151 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092765 | 0.092765 | 0.092765 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18169 | 0.18169 | 0.18169 | 0.0 | 0.25 Other | | 0.03204 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353874 ave 353874 max 353874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353874 Ave neighs/atom = 176.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.089356531371, Press = 487.742195263715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16621.377 -16621.377 -16696.954 -16696.954 292.49141 292.49141 18722.493 18722.493 4008.4773 4008.4773 6000 -16617.502 -16617.502 -16694.114 -16694.114 296.49918 296.49918 18724.382 18724.382 3818.9812 3818.9812 Loop time of 84.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.518 hours/ns, 11.811 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.431 | 84.431 | 84.431 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.20 Other | | 0.03206 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354598 ave 354598 max 354598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354598 Ave neighs/atom = 177.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.337572702941, Press = 36.9008228858401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16617.502 -16617.502 -16694.114 -16694.114 296.49918 296.49918 18724.382 18724.382 3818.9812 3818.9812 7000 -16617.803 -16617.803 -16696.177 -16696.177 303.3155 303.3155 18740.01 18740.01 -2476.9977 -2476.9977 Loop time of 86.0395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.900 hours/ns, 11.623 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.807 | 85.807 | 85.807 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052939 | 0.052939 | 0.052939 | 0.0 | 0.06 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.19 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354556 ave 354556 max 354556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354556 Ave neighs/atom = 177.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.986036332258, Press = 13.2342066928738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16617.803 -16617.803 -16696.177 -16696.177 303.3155 303.3155 18740.01 18740.01 -2476.9977 -2476.9977 8000 -16620.019 -16620.019 -16696.087 -16696.087 294.39002 294.39002 18735.412 18735.412 -627.20979 -627.20979 Loop time of 82.1688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.825 hours/ns, 12.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.957 | 81.957 | 81.957 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072953 | 0.072953 | 0.072953 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.15 Other | | 0.01214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354264 ave 354264 max 354264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354264 Ave neighs/atom = 177.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.573923067095, Press = -0.249775744147261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16620.019 -16620.019 -16696.087 -16696.087 294.39002 294.39002 18735.412 18735.412 -627.20979 -627.20979 9000 -16622.443 -16622.443 -16697.048 -16697.048 288.72853 288.72853 18730.145 18730.145 1066.0436 1066.0436 Loop time of 81.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.054 ns/day, 22.769 hours/ns, 12.200 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.756 | 81.756 | 81.756 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053005 | 0.053005 | 0.053005 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.18 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354212 ave 354212 max 354212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354212 Ave neighs/atom = 177.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.403875917556, Press = 6.10624309642208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16622.443 -16622.443 -16697.048 -16697.048 288.72853 288.72853 18730.145 18730.145 1066.0436 1066.0436 10000 -16618.238 -16618.238 -16694.835 -16694.835 296.44106 296.44106 18740.857 18740.857 -2451.8387 -2451.8387 Loop time of 78.6573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.849 hours/ns, 12.713 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.386 | 78.386 | 78.386 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032821 | 0.032821 | 0.032821 | 0.0 | 0.04 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.20667 | 0.20667 | 0.20667 | 0.0 | 0.26 Other | | 0.03188 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354154 ave 354154 max 354154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354154 Ave neighs/atom = 177.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420662062716, Press = 7.07784824033042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16618.238 -16618.238 -16694.835 -16694.835 296.44106 296.44106 18740.857 18740.857 -2451.8387 -2451.8387 11000 -16622.994 -16622.994 -16695.648 -16695.648 281.18194 281.18194 18733.495 18733.495 15.609131 15.609131 Loop time of 72.6092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.169 hours/ns, 13.772 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.339 | 72.339 | 72.339 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.17 Other | | 0.01197 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354092 ave 354092 max 354092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354092 Ave neighs/atom = 177.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181854223742, Press = 1.09379632829828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16622.994 -16622.994 -16695.648 -16695.648 281.18194 281.18194 18733.495 18733.495 15.609131 15.609131 12000 -16619.45 -16619.45 -16692.326 -16692.326 282.03567 282.03567 18724.221 18724.221 4054.5991 4054.5991 Loop time of 63.1232 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.534 hours/ns, 15.842 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.967 | 62.967 | 62.967 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052611 | 0.052611 | 0.052611 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.086352 | 0.086352 | 0.086352 | 0.0 | 0.14 Other | | 0.01768 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354240 ave 354240 max 354240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354240 Ave neighs/atom = 177.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.056841477874, Press = 4.3933623096243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16619.45 -16619.45 -16692.326 -16692.326 282.03567 282.03567 18724.221 18724.221 4054.5991 4054.5991 13000 -16619.564 -16619.564 -16694.666 -16694.666 290.65302 290.65302 18732.033 18732.033 766.81927 766.81927 Loop time of 63.3786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.605 hours/ns, 15.778 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.173 | 63.173 | 63.173 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072615 | 0.072615 | 0.072615 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.19 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354372 ave 354372 max 354372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354372 Ave neighs/atom = 177.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.050814748277, Press = 2.9498209162418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16619.564 -16619.564 -16694.666 -16694.666 290.65302 290.65302 18732.033 18732.033 766.81927 766.81927 14000 -16621.893 -16621.893 -16695.856 -16695.856 286.24244 286.24244 18733.784 18733.784 -270.83312 -270.83312 Loop time of 62.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.340 hours/ns, 16.019 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.252 | 62.252 | 62.252 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072793 | 0.072793 | 0.072793 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.086887 | 0.086887 | 0.086887 | 0.0 | 0.14 Other | | 0.01201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.039106733311, Press = 1.35544078480264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16621.893 -16621.893 -16695.856 -16695.856 286.24244 286.24244 18733.784 18733.784 -270.83312 -270.83312 15000 -16619.244 -16619.244 -16695.123 -16695.123 293.66082 293.66082 18741.725 18741.725 -2843.9028 -2843.9028 Loop time of 62.8656 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.463 hours/ns, 15.907 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.612 | 62.612 | 62.612 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072543 | 0.072543 | 0.072543 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 0.27 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354270 ave 354270 max 354270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354270 Ave neighs/atom = 177.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969279049578, Press = -3.81348191536467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16619.244 -16619.244 -16695.123 -16695.123 293.66082 293.66082 18741.725 18741.725 -2843.9028 -2843.9028 16000 -16622.875 -16622.875 -16699.824 -16699.824 297.80127 297.80127 18737.906 18737.906 -2229.2964 -2229.2964 Loop time of 69.3106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.253 hours/ns, 14.428 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.06 | 69.06 | 69.06 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052657 | 0.052657 | 0.052657 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.24 Other | | 0.03198 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354168 ave 354168 max 354168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354168 Ave neighs/atom = 177.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.6905433978, Press = -8.79137232251709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16622.875 -16622.875 -16699.824 -16699.824 297.80127 297.80127 18737.906 18737.906 -2229.2964 -2229.2964 17000 -16618.195 -16618.195 -16695.649 -16695.649 299.75502 299.75502 18727.289 18727.289 2593.5672 2593.5672 Loop time of 66.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.296 ns/day, 18.522 hours/ns, 14.997 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.387 | 66.387 | 66.387 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 0.28 Other | | 0.01211 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354308 ave 354308 max 354308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354308 Ave neighs/atom = 177.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663598136745, Press = -2.12041534180859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16618.195 -16618.195 -16695.649 -16695.649 299.75502 299.75502 18727.289 18727.289 2593.5672 2593.5672 18000 -16621.653 -16621.653 -16695.54 -16695.54 285.95195 285.95195 18713.361 18713.361 7477.7953 7477.7953 Loop time of 71.6668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.206 ns/day, 19.907 hours/ns, 13.953 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.454 | 71.454 | 71.454 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14828 | 0.14828 | 0.14828 | 0.0 | 0.21 Other | | 0.03191 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354318 ave 354318 max 354318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354318 Ave neighs/atom = 177.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73744198437, Press = 2.00656684101313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16621.653 -16621.653 -16695.54 -16695.54 285.95195 285.95195 18713.361 18713.361 7477.7953 7477.7953 19000 -16620.873 -16620.873 -16694.367 -16694.367 284.42834 284.42834 18713.923 18713.923 7516.1952 7516.1952 Loop time of 72.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.105 hours/ns, 13.817 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.154 | 72.154 | 72.154 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042505 | 0.042505 | 0.042505 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16833 | 0.16833 | 0.16833 | 0.0 | 0.23 Other | | 0.01176 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354634 ave 354634 max 354634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354634 Ave neighs/atom = 177.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.680501942755, Press = 5.66920422993474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16620.873 -16620.873 -16694.367 -16694.367 284.42834 284.42834 18713.923 18713.923 7516.1952 7516.1952 20000 -16621.141 -16621.141 -16696.01 -16696.01 289.74915 289.74915 18730.904 18730.904 977.4122 977.4122 Loop time of 69.543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.242 ns/day, 19.317 hours/ns, 14.380 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.391 | 69.391 | 69.391 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032189 | 0.032189 | 0.032189 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087596 | 0.087596 | 0.087596 | 0.0 | 0.13 Other | | 0.03192 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354598 ave 354598 max 354598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354598 Ave neighs/atom = 177.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.554211395319, Press = 5.89434628739067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16621.141 -16621.141 -16696.01 -16696.01 289.74915 289.74915 18730.904 18730.904 977.4122 977.4122 21000 -16620.059 -16620.059 -16696.284 -16696.284 294.99949 294.99949 18743.691 18743.691 -3869.0199 -3869.0199 Loop time of 69.2345 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.964 | 68.964 | 68.964 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031893 | 0.031893 | 0.031893 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22684 | 0.22684 | 0.22684 | 0.0 | 0.33 Other | | 0.01201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354386 ave 354386 max 354386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354386 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.525749079551, Press = 3.32988642268347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16620.059 -16620.059 -16696.284 -16696.284 294.99949 294.99949 18743.691 18743.691 -3869.0199 -3869.0199 22000 -16617.239 -16617.239 -16694.027 -16694.027 297.17386 297.17386 18748.964 18748.964 -5415.3708 -5415.3708 Loop time of 72.8383 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.233 hours/ns, 13.729 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.564 | 72.564 | 72.564 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082323 | 0.082323 | 0.082323 | 0.0 | 0.11 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18071 | 0.18071 | 0.18071 | 0.0 | 0.25 Other | | 0.01173 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354168 ave 354168 max 354168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354168 Ave neighs/atom = 177.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.491799864284, Press = 0.721642804925805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16617.239 -16617.239 -16694.027 -16694.027 297.17386 297.17386 18748.964 18748.964 -5415.3708 -5415.3708 23000 -16620.827 -16620.827 -16696.252 -16696.252 291.90209 291.90209 18742.822 18742.822 -3537.0012 -3537.0012 Loop time of 69.0323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.841 | 68.841 | 68.841 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 0.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1475 | 0.1475 | 0.1475 | 0.0 | 0.21 Other | | 0.01194 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353812 ave 353812 max 353812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353812 Ave neighs/atom = 176.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.504662614877, Press = -3.73452624416103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16620.827 -16620.827 -16696.252 -16696.252 291.90209 291.90209 18742.822 18742.822 -3537.0012 -3537.0012 24000 -16618.976 -16618.976 -16694.048 -16694.048 290.53354 290.53354 18731.884 18731.884 1059.1136 1059.1136 Loop time of 63.9134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.352 ns/day, 17.754 hours/ns, 15.646 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.761 | 63.761 | 63.761 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032201 | 0.032201 | 0.032201 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10814 | 0.10814 | 0.10814 | 0.0 | 0.17 Other | | 0.01181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354158 ave 354158 max 354158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354158 Ave neighs/atom = 177.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.566032165641, Press = -4.27748551073966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16618.976 -16618.976 -16694.048 -16694.048 290.53354 290.53354 18731.884 18731.884 1059.1136 1059.1136 25000 -16622.326 -16622.326 -16697.495 -16697.495 290.91285 290.91285 18733.912 18733.912 -450.68628 -450.68628 Loop time of 69.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.861 | 68.861 | 68.861 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071904 | 0.071904 | 0.071904 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.18 Other | | 0.05187 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354072 ave 354072 max 354072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354072 Ave neighs/atom = 177.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.617305968392, Press = -1.43945446042118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16622.326 -16622.326 -16697.495 -16697.495 290.91285 290.91285 18733.912 18733.912 -450.68628 -450.68628 26000 -16617.98 -16617.98 -16695.971 -16695.971 301.83225 301.83225 18731.769 18731.769 846.8935 846.8935 Loop time of 69.9106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.236 ns/day, 19.420 hours/ns, 14.304 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.629 | 69.629 | 69.629 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 0.24 Other | | 0.01182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354200 ave 354200 max 354200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354200 Ave neighs/atom = 177.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.601580563116, Press = -0.157448174424827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16617.98 -16617.98 -16695.971 -16695.971 301.83225 301.83225 18731.769 18731.769 846.8935 846.8935 27000 -16622.523 -16622.523 -16696.726 -16696.726 287.17197 287.17197 18725.895 18725.895 2686.4116 2686.4116 Loop time of 72.9234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.257 hours/ns, 13.713 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.617 | 72.617 | 72.617 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086288 | 0.086288 | 0.086288 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20775 | 0.20775 | 0.20775 | 0.0 | 0.28 Other | | 0.0119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354278 ave 354278 max 354278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354278 Ave neighs/atom = 177.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558288194243, Press = 2.58289932543641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16622.523 -16622.523 -16696.726 -16696.726 287.17197 287.17197 18725.895 18725.895 2686.4116 2686.4116 28000 -16618.836 -16618.836 -16695.838 -16695.838 298.00623 298.00623 18738.039 18738.039 -1471.1594 -1471.1594 Loop time of 71.3524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.820 hours/ns, 14.015 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.075 | 71.075 | 71.075 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072465 | 0.072465 | 0.072465 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.26 Other | | 0.01724 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354572 ave 354572 max 354572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354572 Ave neighs/atom = 177.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.516872949809, Press = 4.53722969400469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16618.836 -16618.836 -16695.838 -16695.838 298.00623 298.00623 18738.039 18738.039 -1471.1594 -1471.1594 29000 -16624.396 -16624.396 -16697.828 -16697.828 284.19011 284.19011 18748.763 18748.763 -6274.6429 -6274.6429 Loop time of 71.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.754 hours/ns, 14.062 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.863 | 70.863 | 70.863 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03173 | 0.03173 | 0.03173 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18765 | 0.18765 | 0.18765 | 0.0 | 0.26 Other | | 0.032 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354222 ave 354222 max 354222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354222 Ave neighs/atom = 177.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.464429961905, Press = 2.04878681520417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16624.396 -16624.396 -16697.828 -16697.828 284.19011 284.19011 18748.763 18748.763 -6274.6429 -6274.6429 30000 -16619.411 -16619.411 -16695.814 -16695.814 295.68799 295.68799 18749.876 18749.876 -6072.3149 -6072.3149 Loop time of 78.4311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.786 hours/ns, 12.750 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.143 | 78.143 | 78.143 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052229 | 0.052229 | 0.052229 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17334 | 0.17334 | 0.17334 | 0.0 | 0.22 Other | | 0.06205 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354072 ave 354072 max 354072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354072 Ave neighs/atom = 177.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.417645251289, Press = -1.48738917004784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16619.411 -16619.411 -16695.814 -16695.814 295.68799 295.68799 18749.876 18749.876 -6072.3149 -6072.3149 31000 -16621.95 -16621.95 -16694.761 -16694.761 281.78409 281.78409 18741.694 18741.694 -2968.7446 -2968.7446 Loop time of 80.238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.288 hours/ns, 12.463 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.944 | 79.944 | 79.944 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063508 | 0.063508 | 0.063508 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19208 | 0.19208 | 0.19208 | 0.0 | 0.24 Other | | 0.0381 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353952 ave 353952 max 353952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353952 Ave neighs/atom = 176.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.419609368733, Press = -2.47798128182287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16621.95 -16621.95 -16694.761 -16694.761 281.78409 281.78409 18741.694 18741.694 -2968.7446 -2968.7446 32000 -16619.586 -16619.586 -16695.111 -16695.111 292.28844 292.28844 18734.743 18734.743 -158.32923 -158.32923 Loop time of 79.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.503 | 79.503 | 79.503 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.21 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354096 ave 354096 max 354096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354096 Ave neighs/atom = 177.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.523476053388, Press = -0.206222896364536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16619.586 -16619.586 -16695.111 -16695.111 292.28844 292.28844 18734.743 18734.743 -158.32923 -158.32923 33000 -16620.93 -16620.93 -16695.521 -16695.521 288.67429 288.67429 18737.172 18737.172 -1294.7254 -1294.7254 Loop time of 79.8688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.521 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.556 | 79.556 | 79.556 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071744 | 0.071744 | 0.071744 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.26 Other | | 0.03194 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354110 ave 354110 max 354110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354110 Ave neighs/atom = 177.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.508024463522, Press = -0.400828407491123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16620.93 -16620.93 -16695.521 -16695.521 288.67429 288.67429 18737.172 18737.172 -1294.7254 -1294.7254 34000 -16618.5 -16618.5 -16694.394 -16694.394 293.71922 293.71922 18737.339 18737.339 -1092.1642 -1092.1642 Loop time of 80.2434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.077 ns/day, 22.290 hours/ns, 12.462 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.989 | 79.989 | 79.989 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21007 | 0.21007 | 0.21007 | 0.0 | 0.26 Other | | 0.01206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354212 ave 354212 max 354212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354212 Ave neighs/atom = 177.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.556760781467, Press = -0.512836549356971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16618.5 -16618.5 -16694.394 -16694.394 293.71922 293.71922 18737.339 18737.339 -1092.1642 -1092.1642 35000 -16618.136 -16618.136 -16694.113 -16694.113 294.03591 294.03591 18729.368 18729.368 1988.9395 1988.9395 Loop time of 75.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.289 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.975 | 74.975 | 74.975 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21011 | 0.21011 | 0.21011 | 0.0 | 0.28 Other | | 0.01181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354094 ave 354094 max 354094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354094 Ave neighs/atom = 177.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.553664547838, Press = -0.61975047483914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16618.136 -16618.136 -16694.113 -16694.113 294.03591 294.03591 18729.368 18729.368 1988.9395 1988.9395 36000 -16620.745 -16620.745 -16695.374 -16695.374 288.82282 288.82282 18726.08 18726.08 2921.3921 2921.3921 Loop time of 75.6693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.019 hours/ns, 13.215 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.321 | 75.321 | 75.321 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18426 | 0.18426 | 0.18426 | 0.0 | 0.24 Other | | 0.05205 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354346 ave 354346 max 354346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354346 Ave neighs/atom = 177.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.591125810499, Press = -0.70535718586017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16620.745 -16620.745 -16695.374 -16695.374 288.82282 288.82282 18726.08 18726.08 2921.3921 2921.3921 37000 -16618.582 -16618.582 -16693.468 -16693.468 289.81566 289.81566 18728.185 18728.185 2513.4836 2513.4836 Loop time of 88.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.537 hours/ns, 11.321 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.984 | 87.984 | 87.984 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07268 | 0.07268 | 0.07268 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24536 | 0.24536 | 0.24536 | 0.0 | 0.28 Other | | 0.03234 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354550 ave 354550 max 354550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354550 Ave neighs/atom = 177.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.5870643142, Press = 1.73969411965361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16618.582 -16618.582 -16693.468 -16693.468 289.81566 289.81566 18728.185 18728.185 2513.4836 2513.4836 38000 -16621.377 -16621.377 -16696.956 -16696.956 292.49864 292.49864 18737.271 18737.271 -1551.1813 -1551.1813 Loop time of 87.3236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.257 hours/ns, 11.452 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.027 | 87.027 | 87.027 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092504 | 0.092504 | 0.092504 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 0.20 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354308 ave 354308 max 354308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354308 Ave neighs/atom = 177.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.528874197354, Press = 2.53985410088135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16621.377 -16621.377 -16696.956 -16696.956 292.49864 292.49864 18737.271 18737.271 -1551.1813 -1551.1813 39000 -16619.191 -16619.191 -16695.116 -16695.116 293.83724 293.83724 18744.088 18744.088 -3783.197 -3783.197 Loop time of 87.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.421 hours/ns, 11.375 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.539 | 87.539 | 87.539 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.13 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23124 | 0.23124 | 0.23124 | 0.0 | 0.26 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354152 ave 354152 max 354152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354152 Ave neighs/atom = 177.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.550340199454, Press = 0.718262229376532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16619.191 -16619.191 -16695.116 -16695.116 293.83724 293.83724 18744.088 18744.088 -3783.197 -3783.197 40000 -16619.511 -16619.511 -16696.758 -16696.758 298.95464 298.95464 18752.894 18752.894 -7428.5353 -7428.5353 Loop time of 88.4138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.559 hours/ns, 11.310 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.987 | 87.987 | 87.987 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072329 | 0.072329 | 0.072329 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 0.34 Other | | 0.0523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354140 ave 354140 max 354140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354140 Ave neighs/atom = 177.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.579315923337, Press = -0.263058676424793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16619.511 -16619.511 -16696.758 -16696.758 298.95464 298.95464 18752.894 18752.894 -7428.5353 -7428.5353 41000 -16623.266 -16623.266 -16698.189 -16698.189 289.96035 289.96035 18757.631 18757.631 -9569.4657 -9569.4657 Loop time of 88.6954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.638 hours/ns, 11.275 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.336 | 88.336 | 88.336 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033623 | 0.033623 | 0.033623 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27301 | 0.27301 | 0.27301 | 0.0 | 0.31 Other | | 0.05229 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353990 ave 353990 max 353990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353990 Ave neighs/atom = 176.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60739917952, Press = -3.73799849835395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16623.266 -16623.266 -16698.189 -16698.189 289.96035 289.96035 18757.631 18757.631 -9569.4657 -9569.4657 42000 -16619.389 -16619.389 -16695.988 -16695.988 296.44561 296.44561 18736.99 18736.99 -1250.0583 -1250.0583 Loop time of 88.2115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.503 hours/ns, 11.336 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.933 | 87.933 | 87.933 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092454 | 0.092454 | 0.092454 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.20 Other | | 0.0122 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353884 ave 353884 max 353884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353884 Ave neighs/atom = 176.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.585982389456, Press = -2.26524533105199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16619.389 -16619.389 -16695.988 -16695.988 296.44561 296.44561 18736.99 18736.99 -1250.0583 -1250.0583 43000 -16622.039 -16622.039 -16695.014 -16695.014 282.42353 282.42353 18724.41 18724.41 3441.1009 3441.1009 Loop time of 84.95 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.597 hours/ns, 11.772 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.693 | 84.693 | 84.693 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052365 | 0.052365 | 0.052365 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17201 | 0.17201 | 0.17201 | 0.0 | 0.20 Other | | 0.03226 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354292 ave 354292 max 354292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354292 Ave neighs/atom = 177.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.523496363302, Press = -0.751316855282282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16622.039 -16622.039 -16695.014 -16695.014 282.42353 282.42353 18724.41 18724.41 3441.1009 3441.1009 44000 -16621.738 -16621.738 -16697.722 -16697.722 294.06614 294.06614 18721.224 18721.224 4310.5272 4310.5272 Loop time of 117.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.738 ns/day, 32.518 hours/ns, 8.542 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.67 | 116.67 | 116.67 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24809 | 0.24809 | 0.24809 | 0.0 | 0.21 Other | | 0.0325 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354474 ave 354474 max 354474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354474 Ave neighs/atom = 177.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.521499170133, Press = 0.57424633608116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16621.738 -16621.738 -16697.722 -16697.722 294.06614 294.06614 18721.224 18721.224 4310.5272 4310.5272 45000 -16618.157 -16618.157 -16694.121 -16694.121 293.98921 293.98921 18729.043 18729.043 2112.3438 2112.3438 Loop time of 99.2821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.578 hours/ns, 10.072 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.981 | 98.981 | 98.981 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093012 | 0.093012 | 0.093012 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19541 | 0.19541 | 0.19541 | 0.0 | 0.20 Other | | 0.01223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354592 ave 354592 max 354592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354592 Ave neighs/atom = 177.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.544856486434, Press = 1.76411837151562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16618.157 -16618.157 -16694.121 -16694.121 293.98921 293.98921 18729.043 18729.043 2112.3438 2112.3438 46000 -16622.692 -16622.692 -16697.274 -16697.274 288.64174 288.64174 18735.489 18735.489 -1054.539 -1054.539 Loop time of 95.6166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.560 hours/ns, 10.458 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.338 | 95.338 | 95.338 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055102 | 0.055102 | 0.055102 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21162 | 0.21162 | 0.21162 | 0.0 | 0.22 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354218 ave 354218 max 354218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354218 Ave neighs/atom = 177.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.557729175995, Press = 1.13411618709586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16622.692 -16622.692 -16697.274 -16697.274 288.64174 288.64174 18735.489 18735.489 -1054.539 -1054.539 47000 -16618.98 -16618.98 -16697.11 -16697.11 302.37436 302.37436 18735.236 18735.236 -641.52564 -641.52564 Loop time of 95.4314 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.509 hours/ns, 10.479 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.104 | 95.104 | 95.104 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06386 | 0.06386 | 0.06386 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 0.24 Other | | 0.03217 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354408 ave 354408 max 354408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354408 Ave neighs/atom = 177.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.533914358746, Press = 0.248136663366956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16618.98 -16618.98 -16697.11 -16697.11 302.37436 302.37436 18735.236 18735.236 -641.52564 -641.52564 48000 -16622.049 -16622.049 -16696.228 -16696.228 287.08162 287.08162 18737.753 18737.753 -1811.8638 -1811.8638 Loop time of 97.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.245 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.348 | 97.348 | 97.348 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073 | 0.073 | 0.073 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 0.18 Other | | 0.01233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354280 ave 354280 max 354280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354280 Ave neighs/atom = 177.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.485518390099, Press = -0.0292782274439459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16622.049 -16622.049 -16696.228 -16696.228 287.08162 287.08162 18737.753 18737.753 -1811.8638 -1811.8638 49000 -16621.285 -16621.285 -16695.629 -16695.629 287.71933 287.71933 18744.494 18744.494 -4070.977 -4070.977 Loop time of 98.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.177 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.856 | 97.856 | 97.856 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.25 Other | | 0.05242 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354192 ave 354192 max 354192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354192 Ave neighs/atom = 177.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.490058112634, Press = -1.14512572930359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16621.285 -16621.285 -16695.629 -16695.629 287.71933 287.71933 18744.494 18744.494 -4070.977 -4070.977 50000 -16617.452 -16617.452 -16694.66 -16694.66 298.80101 298.80101 18735.418 18735.418 -422.47749 -422.47749 Loop time of 97.7003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.139 hours/ns, 10.235 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.342 | 97.342 | 97.342 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093121 | 0.093121 | 0.093121 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25255 | 0.25255 | 0.25255 | 0.0 | 0.26 Other | | 0.01242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353964 ave 353964 max 353964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353964 Ave neighs/atom = 176.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.53139092935, Press = -1.84134187232169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16617.452 -16617.452 -16694.66 -16694.66 298.80101 298.80101 18735.418 18735.418 -422.47749 -422.47749 51000 -16619.321 -16619.321 -16694.835 -16694.835 292.24979 292.24979 18716.784 18716.784 6436.7612 6436.7612 Loop time of 109.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.346 hours/ns, 9.154 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.88 | 108.88 | 108.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 0.17 Other | | 0.03232 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354278 ave 354278 max 354278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354278 Ave neighs/atom = 177.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571412799161, Press = -1.18740783144858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16619.321 -16619.321 -16694.835 -16694.835 292.24979 292.24979 18716.784 18716.784 6436.7612 6436.7612 52000 -16619.725 -16619.725 -16695.823 -16695.823 294.50713 294.50713 18717.539 18717.539 6124.0562 6124.0562 Loop time of 106.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.667 hours/ns, 9.363 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.43 | 106.43 | 106.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27085 | 0.27085 | 0.27085 | 0.0 | 0.25 Other | | 0.0324 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354728 ave 354728 max 354728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354728 Ave neighs/atom = 177.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646751179265, Press = 0.262530780022188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16619.725 -16619.725 -16695.823 -16695.823 294.50713 294.50713 18717.539 18717.539 6124.0562 6124.0562 53000 -16618.118 -16618.118 -16694.714 -16694.714 296.4371 296.4371 18732.393 18732.393 617.18902 617.18902 Loop time of 104.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.149 hours/ns, 9.529 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.62 | 104.62 | 104.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072889 | 0.072889 | 0.072889 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2298 | 0.2298 | 0.2298 | 0.0 | 0.22 Other | | 0.01272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354530 ave 354530 max 354530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354530 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651625576959, Press = 0.33193735700997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16618.118 -16618.118 -16694.714 -16694.714 296.4371 296.4371 18732.393 18732.393 617.18902 617.18902 54000 -16623.166 -16623.166 -16697.022 -16697.022 285.82871 285.82871 18742.879 18742.879 -3860.4802 -3860.4802 Loop time of 107.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.948 hours/ns, 9.275 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.41 | 107.41 | 107.41 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05328 | 0.05328 | 0.05328 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30041 | 0.30041 | 0.30041 | 0.0 | 0.28 Other | | 0.05217 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354378 ave 354378 max 354378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354378 Ave neighs/atom = 177.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.613561879336, Press = 0.489181719741028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16623.166 -16623.166 -16697.022 -16697.022 285.82871 285.82871 18742.879 18742.879 -3860.4802 -3860.4802 55000 -16618.8 -16618.8 -16695.935 -16695.935 298.51994 298.51994 18740.665 18740.665 -2512.0408 -2512.0408 Loop time of 106.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.498 hours/ns, 9.417 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.82 | 105.82 | 105.82 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2112 | 0.2112 | 0.2112 | 0.0 | 0.20 Other | | 0.09234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354166 ave 354166 max 354166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354166 Ave neighs/atom = 177.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.599776418175, Press = 0.736787257352634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16618.8 -16618.8 -16695.935 -16695.935 298.51994 298.51994 18740.665 18740.665 -2512.0408 -2512.0408 56000 -16622.751 -16622.751 -16697.925 -16697.925 290.93224 290.93224 18737.937 18737.937 -2090.6309 -2090.6309 Loop time of 103.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.683 hours/ns, 9.685 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.83 | 102.83 | 102.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13366 | 0.13366 | 0.13366 | 0.0 | 0.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24928 | 0.24928 | 0.24928 | 0.0 | 0.24 Other | | 0.04227 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354162 ave 354162 max 354162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354162 Ave neighs/atom = 177.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.56130227077, Press = 0.345477820312773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16622.751 -16622.751 -16697.925 -16697.925 290.93224 290.93224 18737.937 18737.937 -2090.6309 -2090.6309 57000 -16620.65 -16620.65 -16696.182 -16696.182 292.31854 292.31854 18746.188 18746.188 -4851.1006 -4851.1006 Loop time of 104.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.067 hours/ns, 9.556 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.23 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354506 ave 354506 max 354506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354506 Ave neighs/atom = 177.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.594427858895, Press = -1.25343501870016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16620.65 -16620.65 -16696.182 -16696.182 292.31854 292.31854 18746.188 18746.188 -4851.1006 -4851.1006 58000 -16620.205 -16620.205 -16697.428 -16697.428 298.86042 298.86042 18732.649 18732.649 108.5061 108.5061 Loop time of 102.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.846 ns/day, 28.365 hours/ns, 9.793 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.72 | 101.72 | 101.72 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27067 | 0.27067 | 0.27067 | 0.0 | 0.27 Other | | 0.01256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354116 ave 354116 max 354116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354116 Ave neighs/atom = 177.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.611964315625, Press = -2.16184563712225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16620.205 -16620.205 -16697.428 -16697.428 298.86042 298.86042 18732.649 18732.649 108.5061 108.5061 59000 -16620.062 -16620.062 -16694.736 -16694.736 288.99639 288.99639 18726.095 18726.095 2949.7395 2949.7395 Loop time of 97.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.145 hours/ns, 10.233 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.288 | 97.288 | 97.288 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092728 | 0.092728 | 0.092728 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27059 | 0.27059 | 0.27059 | 0.0 | 0.28 Other | | 0.07229 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354388 ave 354388 max 354388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354388 Ave neighs/atom = 177.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.624753284226, Press = -1.67204212588311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16620.062 -16620.062 -16694.736 -16694.736 288.99639 288.99639 18726.095 18726.095 2949.7395 2949.7395 60000 -16626.211 -16626.211 -16697.896 -16697.896 277.42577 277.42577 18728.3 18728.3 1413.4406 1413.4406 Loop time of 96.4434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.790 hours/ns, 10.369 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.086 | 96.086 | 96.086 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092959 | 0.092959 | 0.092959 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23176 | 0.23176 | 0.23176 | 0.0 | 0.24 Other | | 0.03222 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354508 ave 354508 max 354508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354508 Ave neighs/atom = 177.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.585914356572, Press = -0.594714618786204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16626.211 -16626.211 -16697.896 -16697.896 277.42577 277.42577 18728.3 18728.3 1413.4406 1413.4406 61000 -16619.581 -16619.581 -16694.849 -16694.849 291.29554 291.29554 18728.089 18728.089 2201.7933 2201.7933 Loop time of 94.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.367 hours/ns, 10.535 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.605 | 94.605 | 94.605 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08268 | 0.08268 | 0.08268 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.21 Other | | 0.03222 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354376 ave 354376 max 354376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354376 Ave neighs/atom = 177.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561346182131, Press = 0.597079555361893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16619.581 -16619.581 -16694.849 -16694.849 291.29554 291.29554 18728.089 18728.089 2201.7933 2201.7933 62000 -16620.906 -16620.906 -16698.252 -16698.252 299.33584 299.33584 18737.542 18737.542 -1782.9576 -1782.9576 Loop time of 93.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.886 hours/ns, 10.731 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.96 | 92.96 | 92.96 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.12 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561099368144, Press = 1.21433761144951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16620.906 -16620.906 -16698.252 -16698.252 299.33584 299.33584 18737.542 18737.542 -1782.9576 -1782.9576 63000 -16617.703 -16617.703 -16694.493 -16694.493 297.1842 297.1842 18761.826 18761.826 -10217.246 -10217.246 Loop time of 90.5047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.955 ns/day, 25.140 hours/ns, 11.049 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.127 | 90.127 | 90.127 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23253 | 0.23253 | 0.23253 | 0.0 | 0.26 Other | | 0.0323 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354334 ave 354334 max 354334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354334 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.585948511972, Press = 1.84434418224608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16617.703 -16617.703 -16694.493 -16694.493 297.1842 297.1842 18761.826 18761.826 -10217.246 -10217.246 64000 -16619.459 -16619.459 -16695.885 -16695.885 295.77788 295.77788 18745.294 18745.294 -4403.2924 -4403.2924 Loop time of 85.4913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.748 hours/ns, 11.697 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.234 | 85.234 | 85.234 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062367 | 0.062367 | 0.062367 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.19 Other | | 0.03224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353634 ave 353634 max 353634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353634 Ave neighs/atom = 176.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616323936565, Press = -0.156783638350904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16619.459 -16619.459 -16695.885 -16695.885 295.77788 295.77788 18745.294 18745.294 -4403.2924 -4403.2924 65000 -16620.338 -16620.338 -16696.492 -16696.492 294.724 294.724 18736.835 18736.835 -1375.3949 -1375.3949 Loop time of 78.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.543 | 78.543 | 78.543 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 0.28 Other | | 0.03224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354176 ave 354176 max 354176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354176 Ave neighs/atom = 177.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673369906086, Press = -1.1908134728043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16620.338 -16620.338 -16696.492 -16696.492 294.724 294.724 18736.835 18736.835 -1375.3949 -1375.3949 66000 -16617.521 -16617.521 -16696.044 -16696.044 303.88876 303.88876 18738.403 18738.403 -1641.6678 -1641.6678 Loop time of 91.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.941 ns/day, 25.512 hours/ns, 10.888 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.649 | 91.649 | 91.649 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.16 Other | | 0.01244 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354364 ave 354364 max 354364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354364 Ave neighs/atom = 177.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.699510513593, Press = -1.26533506358884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16617.521 -16617.521 -16696.044 -16696.044 303.88876 303.88876 18738.403 18738.403 -1641.6678 -1641.6678 67000 -16623.652 -16623.652 -16696.08 -16696.08 280.30191 280.30191 18728.308 18728.308 1908.044 1908.044 Loop time of 92.0247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.562 hours/ns, 10.867 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.73 | 91.73 | 91.73 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062718 | 0.062718 | 0.062718 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21987 | 0.21987 | 0.21987 | 0.0 | 0.24 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354252 ave 354252 max 354252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354252 Ave neighs/atom = 177.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665788492119, Press = -0.119397628266581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16623.652 -16623.652 -16696.08 -16696.08 280.30191 280.30191 18728.308 18728.308 1908.044 1908.044 68000 -16619.326 -16619.326 -16695.263 -16695.263 293.88653 293.88653 18719.132 18719.132 5563.8307 5563.8307 Loop time of 88.3507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.542 hours/ns, 11.319 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.042 | 88.042 | 88.042 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23854 | 0.23854 | 0.23854 | 0.0 | 0.27 Other | | 0.03778 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354438 ave 354438 max 354438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354438 Ave neighs/atom = 177.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665912528734, Press = 1.21287852248486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16619.326 -16619.326 -16695.263 -16695.263 293.88653 293.88653 18719.132 18719.132 5563.8307 5563.8307 69000 -16621.996 -16621.996 -16696.655 -16696.655 288.93755 288.93755 18721.93 18721.93 4095.7908 4095.7908 Loop time of 90.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.062 hours/ns, 11.084 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.951 | 89.951 | 89.951 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.21 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354550 ave 354550 max 354550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354550 Ave neighs/atom = 177.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.636998673985, Press = 2.24044233153982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16621.996 -16621.996 -16696.655 -16696.655 288.93755 288.93755 18721.93 18721.93 4095.7908 4095.7908 70000 -16619.525 -16619.525 -16693.733 -16693.733 287.18986 287.18986 18732.465 18732.465 709.34812 709.34812 Loop time of 90.2963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.082 hours/ns, 11.075 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.941 | 89.941 | 89.941 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072685 | 0.072685 | 0.072685 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 0.26 Other | | 0.05225 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354618 ave 354618 max 354618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354618 Ave neighs/atom = 177.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.643395511812, Press = 0.55102096066911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16619.525 -16619.525 -16693.733 -16693.733 287.18986 287.18986 18732.465 18732.465 709.34812 709.34812 71000 -16622.977 -16622.977 -16698.712 -16698.712 293.10092 293.10092 18737.476 18737.476 -2069.0472 -2069.0472 Loop time of 88.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.499 hours/ns, 11.338 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.794 | 87.794 | 87.794 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052176 | 0.052176 | 0.052176 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31834 | 0.31834 | 0.31834 | 0.0 | 0.36 Other | | 0.03219 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.610210326918, Press = -0.232058643160165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16622.977 -16622.977 -16698.712 -16698.712 293.10092 293.10092 18737.476 18737.476 -2069.0472 -2069.0472 72000 -16618.618 -16618.618 -16693.992 -16693.992 291.70182 291.70182 18743.478 18743.478 -3351.7721 -3351.7721 Loop time of 84.9154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.588 hours/ns, 11.776 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.622 | 84.622 | 84.622 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09236 | 0.09236 | 0.09236 | 0.0 | 0.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16937 | 0.16937 | 0.16937 | 0.0 | 0.20 Other | | 0.03199 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354304 ave 354304 max 354304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354304 Ave neighs/atom = 177.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.614646533989, Press = -0.843794625608287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16618.618 -16618.618 -16693.992 -16693.992 291.70182 291.70182 18743.478 18743.478 -3351.7721 -3351.7721 73000 -16622.139 -16622.139 -16696.449 -16696.449 287.58556 287.58556 18732.542 18732.542 165.15536 165.15536 Loop time of 85.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.016 ns/day, 23.624 hours/ns, 11.758 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.692 | 84.692 | 84.692 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052261 | 0.052261 | 0.052261 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26944 | 0.26944 | 0.26944 | 0.0 | 0.32 Other | | 0.0321 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354050 ave 354050 max 354050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354050 Ave neighs/atom = 177.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.62296543451, Press = -0.839575817664345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16622.139 -16622.139 -16696.449 -16696.449 287.58556 287.58556 18732.542 18732.542 165.15536 165.15536 74000 -16618.902 -16618.902 -16694.238 -16694.238 291.55768 291.55768 18710.895 18710.895 8929.6035 8929.6035 Loop time of 83.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.69 | 83.69 | 83.69 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052337 | 0.052337 | 0.052337 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.25 Other | | 0.01216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354238 ave 354238 max 354238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354238 Ave neighs/atom = 177.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.65336590175, Press = -0.447977064033883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16618.902 -16618.902 -16694.238 -16694.238 291.55768 291.55768 18710.895 18710.895 8929.6035 8929.6035 75000 -16621.203 -16621.203 -16695.779 -16695.779 288.61721 288.61721 18716.676 18716.676 6415.6545 6415.6545 Loop time of 84.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.605 hours/ns, 11.768 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.765 | 84.765 | 84.765 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032393 | 0.032393 | 0.032393 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.17 Other | | 0.03198 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354632 ave 354632 max 354632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354632 Ave neighs/atom = 177.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683062583116, Press = 0.751340512787236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16621.203 -16621.203 -16695.779 -16695.779 288.61721 288.61721 18716.676 18716.676 6415.6545 6415.6545 76000 -16617.193 -16617.193 -16694.647 -16694.647 299.75287 299.75287 18728.942 18728.942 2162.3666 2162.3666 Loop time of 83.3876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.163 hours/ns, 11.992 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.155 | 83.155 | 83.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072211 | 0.072211 | 0.072211 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.13 Other | | 0.05199 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354688 ave 354688 max 354688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354688 Ave neighs/atom = 177.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728162593085, Press = 1.08548280920031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16617.193 -16617.193 -16694.647 -16694.647 299.75287 299.75287 18728.942 18728.942 2162.3666 2162.3666 77000 -16617.919 -16617.919 -16694.161 -16694.161 295.06564 295.06564 18735.418 18735.418 -260.89502 -260.89502 Loop time of 83.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.113 hours/ns, 12.018 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.011 | 83.011 | 83.011 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052683 | 0.052683 | 0.052683 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.16 Other | | 0.012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354228 ave 354228 max 354228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354228 Ave neighs/atom = 177.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739246675343, Press = 1.02823805368538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16617.919 -16617.919 -16694.161 -16694.161 295.06564 295.06564 18735.418 18735.418 -260.89502 -260.89502 78000 -16623.236 -16623.236 -16696.764 -16696.764 284.56281 284.56281 18736.383 18736.383 -1376.7991 -1376.7991 Loop time of 84.7555 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.543 hours/ns, 11.799 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.503 | 84.503 | 84.503 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052151 | 0.052151 | 0.052151 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.20 Other | | 0.03203 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354158 ave 354158 max 354158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354158 Ave neighs/atom = 177.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.714689195327, Press = 0.368448188559409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16623.236 -16623.236 -16696.764 -16696.764 284.56281 284.56281 18736.383 18736.383 -1376.7991 -1376.7991 79000 -16619.787 -16619.787 -16696.152 -16696.152 295.53874 295.53874 18743.625 18743.625 -3905.7051 -3905.7051 Loop time of 93.4864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.968 hours/ns, 10.697 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.164 | 93.164 | 93.164 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16786 | 0.16786 | 0.16786 | 0.0 | 0.18 Other | | 0.05196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354206 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354206 Ave neighs/atom = 177.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.712725704529, Press = -0.438463267551595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16619.787 -16619.787 -16696.152 -16696.152 295.53874 295.53874 18743.625 18743.625 -3905.7051 -3905.7051 80000 -16621.872 -16621.872 -16696.809 -16696.809 290.01116 290.01116 18738.196 18738.196 -1962.0522 -1962.0522 Loop time of 92.0993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.583 hours/ns, 10.858 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.646 | 91.646 | 91.646 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13281 | 0.13281 | 0.13281 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26832 | 0.26832 | 0.26832 | 0.0 | 0.29 Other | | 0.05207 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354136 ave 354136 max 354136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354136 Ave neighs/atom = 177.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.677423485693, Press = -1.5636117853865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16621.872 -16621.872 -16696.809 -16696.809 290.01116 290.01116 18738.196 18738.196 -1962.0522 -1962.0522 81000 -16621.245 -16621.245 -16697.451 -16697.451 294.92663 294.92663 18723.652 18723.652 3520.7332 3520.7332 Loop time of 91.8845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.940 ns/day, 25.523 hours/ns, 10.883 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.672 | 91.672 | 91.672 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032566 | 0.032566 | 0.032566 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 0.18 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354254 ave 354254 max 354254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354254 Ave neighs/atom = 177.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68866581456, Press = -0.823439217767548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16621.245 -16621.245 -16697.451 -16697.451 294.92663 294.92663 18723.652 18723.652 3520.7332 3520.7332 82000 -16617.04 -16617.04 -16692.548 -16692.548 292.22657 292.22657 18724.36 18724.36 4054.7098 4054.7098 Loop time of 93.1054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.863 hours/ns, 10.741 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.723 | 92.723 | 92.723 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 0.28 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354420 ave 354420 max 354420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354420 Ave neighs/atom = 177.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724749912704, Press = 0.0138734517557442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16617.04 -16617.04 -16692.548 -16692.548 292.22657 292.22657 18724.36 18724.36 4054.7098 4054.7098 83000 -16621.147 -16621.147 -16695.683 -16695.683 288.46218 288.46218 18724.484 18724.484 3453.3266 3453.3266 Loop time of 90.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 0.950 ns/day, 25.251 hours/ns, 11.001 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.71 | 90.71 | 90.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052886 | 0.052886 | 0.052886 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.14 Other | | 0.01216 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354322 ave 354322 max 354322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354322 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761707720242, Press = 0.24751883320551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16621.147 -16621.147 -16695.683 -16695.683 288.46218 288.46218 18724.484 18724.484 3453.3266 3453.3266 84000 -16618.149 -16618.149 -16694.549 -16694.549 295.67883 295.67883 18732.566 18732.566 722.06256 722.06256 Loop time of 82.8702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.019 hours/ns, 12.067 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.617 | 82.617 | 82.617 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072472 | 0.072472 | 0.072472 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.20 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354398 ave 354398 max 354398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354398 Ave neighs/atom = 177.199 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78778395639, Press = 0.819660336019894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16618.149 -16618.149 -16694.549 -16694.549 295.67883 295.67883 18732.566 18732.566 722.06256 722.06256 85000 -16618.56 -16618.56 -16694.689 -16694.689 294.62548 294.62548 18757.045 18757.045 -8488.0264 -8488.0264 Loop time of 78.0624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.87 | 77.87 | 77.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032557 | 0.032557 | 0.032557 | 0.0 | 0.04 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.19 Other | | 0.01188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354206 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354206 Ave neighs/atom = 177.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787815153886, Press = 1.46331791953527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16618.56 -16618.56 -16694.689 -16694.689 294.62548 294.62548 18757.045 18757.045 -8488.0264 -8488.0264 86000 -16620.701 -16620.701 -16695.123 -16695.123 288.02079 288.02079 18757.792 18757.792 -8977.9573 -8977.9573 Loop time of 79.688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.136 hours/ns, 12.549 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.456 | 79.456 | 79.456 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052507 | 0.052507 | 0.052507 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.21 Other | | 0.01206 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353746 ave 353746 max 353746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353746 Ave neighs/atom = 176.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806679942611, Press = 0.242980464006719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16620.701 -16620.701 -16695.123 -16695.123 288.02079 288.02079 18757.792 18757.792 -8977.9573 -8977.9573 87000 -16616.786 -16616.786 -16692.963 -16692.963 294.81244 294.81244 18745.602 18745.602 -3927.2742 -3927.2742 Loop time of 85.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.889 hours/ns, 11.628 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.715 | 85.715 | 85.715 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092664 | 0.092664 | 0.092664 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.21 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353720 ave 353720 max 353720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353720 Ave neighs/atom = 176.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840382565777, Press = -0.413439822392231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16616.786 -16616.786 -16692.963 -16692.963 294.81244 294.81244 18745.602 18745.602 -3927.2742 -3927.2742 88000 -16621.233 -16621.233 -16695.626 -16695.626 287.90923 287.90923 18733.768 18733.768 -133.62324 -133.62324 Loop time of 88.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.586 hours/ns, 11.298 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.217 | 88.217 | 88.217 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052255 | 0.052255 | 0.052255 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22954 | 0.22954 | 0.22954 | 0.0 | 0.26 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353876 ave 353876 max 353876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353876 Ave neighs/atom = 176.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869110225651, Press = -0.511362935717723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16621.233 -16621.233 -16695.626 -16695.626 287.90923 287.90923 18733.768 18733.768 -133.62324 -133.62324 89000 -16621.995 -16621.995 -16697.123 -16697.123 290.75506 290.75506 18722.554 18722.554 3733.4006 3733.4006 Loop time of 85.4493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.215 | 85.215 | 85.215 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052483 | 0.052483 | 0.052483 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16966 | 0.16966 | 0.16966 | 0.0 | 0.20 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354354 ave 354354 max 354354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354354 Ave neighs/atom = 177.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886533968228, Press = -0.134509291479845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16621.995 -16621.995 -16697.123 -16697.123 290.75506 290.75506 18722.554 18722.554 3733.4006 3733.4006 90000 -16618.75 -16618.75 -16694.809 -16694.809 294.35765 294.35765 18724.81 18724.81 3493.0217 3493.0217 Loop time of 87.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 0.985 ns/day, 24.375 hours/ns, 11.396 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.477 | 87.477 | 87.477 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.19 Other | | 0.05187 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354610 ave 354610 max 354610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354610 Ave neighs/atom = 177.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889278677275, Press = 0.363240514848237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16618.75 -16618.75 -16694.809 -16694.809 294.35765 294.35765 18724.81 18724.81 3493.0217 3493.0217 91000 -16620.951 -16620.951 -16694.647 -16694.647 285.21434 285.21434 18729.805 18729.805 1595.4426 1595.4426 Loop time of 84.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.449 hours/ns, 11.846 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.183 | 84.183 | 84.183 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07252 | 0.07252 | 0.07252 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.18 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354492 ave 354492 max 354492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354492 Ave neighs/atom = 177.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892025499874, Press = 0.691032119311486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16620.951 -16620.951 -16694.647 -16694.647 285.21434 285.21434 18729.805 18729.805 1595.4426 1595.4426 92000 -16620.263 -16620.263 -16695.496 -16695.496 291.15712 291.15712 18733.328 18733.328 83.505059 83.505059 Loop time of 80.8907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.470 hours/ns, 12.362 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.656 | 80.656 | 80.656 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092639 | 0.092639 | 0.092639 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.16 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354370 ave 354370 max 354370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354370 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925297836192, Press = 0.394088956291623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16620.263 -16620.263 -16695.496 -16695.496 291.15712 291.15712 18733.328 18733.328 83.505059 83.505059 93000 -16616.384 -16616.384 -16694.092 -16694.092 300.73821 300.73821 18740.991 18740.991 -2375.3933 -2375.3933 Loop time of 78.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.464 | 78.464 | 78.464 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091857 | 0.091857 | 0.091857 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19036 | 0.19036 | 0.19036 | 0.0 | 0.24 Other | | 0.04207 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354296 ave 354296 max 354296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354296 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946774751743, Press = -0.102117863458593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16616.384 -16616.384 -16694.092 -16694.092 300.73821 300.73821 18740.991 18740.991 -2375.3933 -2375.3933 94000 -16619.797 -16619.797 -16694.176 -16694.176 287.85315 287.85315 18742.968 18742.968 -3181.6966 -3181.6966 Loop time of 78.0067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.669 hours/ns, 12.819 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.622 | 77.622 | 77.622 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092067 | 0.092067 | 0.092067 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25313 | 0.25313 | 0.25313 | 0.0 | 0.32 Other | | 0.03981 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354038 ave 354038 max 354038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354038 Ave neighs/atom = 177.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954870148456, Press = -0.36951397231276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16619.797 -16619.797 -16694.176 -16694.176 287.85315 287.85315 18742.968 18742.968 -3181.6966 -3181.6966 95000 -16623.06 -16623.06 -16697.554 -16697.554 288.29845 288.29845 18731.521 18731.521 358.82273 358.82273 Loop time of 70.4213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.227 ns/day, 19.561 hours/ns, 14.200 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.146 | 70.146 | 70.146 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032432 | 0.032432 | 0.032432 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23067 | 0.23067 | 0.23067 | 0.0 | 0.33 Other | | 0.01193 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353996 ave 353996 max 353996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353996 Ave neighs/atom = 176.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.945870122757, Press = -0.570809260597161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16623.06 -16623.06 -16697.554 -16697.554 288.29845 288.29845 18731.521 18731.521 358.82273 358.82273 96000 -16618.283 -16618.283 -16695.713 -16695.713 299.66237 299.66237 18718.742 18718.742 5717.3924 5717.3924 Loop time of 76.2632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.184 hours/ns, 13.112 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.009 | 76.009 | 76.009 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052284 | 0.052284 | 0.052284 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18994 | 0.18994 | 0.18994 | 0.0 | 0.25 Other | | 0.012 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354296 ave 354296 max 354296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354296 Ave neighs/atom = 177.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92680349569, Press = -0.458770028538271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16618.283 -16618.283 -16695.713 -16695.713 299.66237 299.66237 18718.742 18718.742 5717.3924 5717.3924 97000 -16622.379 -16622.379 -16698.13 -16698.13 293.16552 293.16552 18714.786 18714.786 6647.8931 6647.8931 Loop time of 75.1105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.150 ns/day, 20.864 hours/ns, 13.314 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.857 | 74.857 | 74.857 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051998 | 0.051998 | 0.051998 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.25 Other | | 0.01188 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354690 ave 354690 max 354690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354690 Ave neighs/atom = 177.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90885643338, Press = 0.549747104483137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16622.379 -16622.379 -16698.13 -16698.13 293.16552 293.16552 18714.786 18714.786 6647.8931 6647.8931 98000 -16620.062 -16620.062 -16696.1 -16696.1 294.27268 294.27268 18727.038 18727.038 2500.4951 2500.4951 Loop time of 74.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.798 hours/ns, 13.356 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.699 | 74.699 | 74.699 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12984 | 0.12984 | 0.12984 | 0.0 | 0.17 Other | | 0.01196 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354744 ave 354744 max 354744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354744 Ave neighs/atom = 177.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933300063589, Press = 0.528353939469892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16620.062 -16620.062 -16696.1 -16696.1 294.27268 294.27268 18727.038 18727.038 2500.4951 2500.4951 99000 -16617.61 -16617.61 -16694.085 -16694.085 295.96872 295.96872 18729.505 18729.505 1872.8899 1872.8899 Loop time of 71.9143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.976 hours/ns, 13.905 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.575 | 71.575 | 71.575 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091746 | 0.091746 | 0.091746 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21576 | 0.21576 | 0.21576 | 0.0 | 0.30 Other | | 0.03199 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354472 ave 354472 max 354472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354472 Ave neighs/atom = 177.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94795645895, Press = 0.24531635114693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16617.61 -16617.61 -16694.085 -16694.085 295.96872 295.96872 18729.505 18729.505 1872.8899 1872.8899 100000 -16621.877 -16621.877 -16696.458 -16696.458 288.63582 288.63582 18732.607 18732.607 256.7691 256.7691 Loop time of 70.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.449 hours/ns, 14.283 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.76 | 69.76 | 69.76 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071999 | 0.071999 | 0.071999 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.24 Other | | 0.01195 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354282 ave 354282 max 354282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354282 Ave neighs/atom = 177.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 18733.7047920291 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0