# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.158251941204071*${_u_distance} variable latticeconst_converted equal 3.158251941204071*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15825194120407 Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000301838 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 31502.1587150471 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31502.1587150471*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31502.1587150471 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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 -12679.248 -12679.248 -12760.163 -12760.163 313.15 313.15 31502.159 31502.159 2743.5945 2743.5945 1000 -12598.338 -12598.338 -12681.019 -12681.019 319.9851 319.9851 31674.189 31674.189 -89.575863 -89.575863 Loop time of 12.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.755 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 1.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18182 | 0.18182 | 0.18182 | 0.0 | 1.45 Other | | 0.01194 | | | 0.10 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12598.338 -12598.338 -12681.019 -12681.019 319.9851 319.9851 31674.189 31674.189 -89.575863 -89.575863 2000 -12595.735 -12595.735 -12676.642 -12676.642 313.11665 313.11665 31711.287 31711.287 -2444.6328 -2444.6328 Loop time of 11.9385 on 1 procs for 1000 steps with 2000 atoms Performance: 7.237 ns/day, 3.316 hours/ns, 83.763 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.637 | 11.637 | 11.637 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.90 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 1.03 Other | | 0.07215 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334686 ave 334686 max 334686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334686 Ave neighs/atom = 167.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12595.735 -12595.735 -12676.642 -12676.642 313.11665 313.11665 31711.287 31711.287 -2444.6328 -2444.6328 3000 -12600.714 -12600.714 -12679.729 -12679.729 305.79795 305.79795 31670.005 31670.005 105.65596 105.65596 Loop time of 11.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.395 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1302 | 0.1302 | 0.1302 | 0.0 | 1.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 1.40 Other | | 0.04204 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334178 ave 334178 max 334178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334178 Ave neighs/atom = 167.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12600.714 -12600.714 -12679.729 -12679.729 305.79795 305.79795 31670.005 31670.005 105.65596 105.65596 4000 -12595.121 -12595.121 -12678.227 -12678.227 321.62718 321.62718 31650.137 31650.137 2353.3693 2353.3693 Loop time of 13.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.591 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.943 | 12.943 | 12.943 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072668 | 0.072668 | 0.072668 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 1.22 Other | | 0.05197 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335428 ave 335428 max 335428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335428 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12595.121 -12595.121 -12678.227 -12678.227 321.62718 321.62718 31650.137 31650.137 2353.3693 2353.3693 5000 -12599.646 -12599.646 -12679.005 -12679.005 307.12962 307.12962 31668.161 31668.161 579.31135 579.31135 Loop time of 12.1003 on 1 procs for 1000 steps with 2000 atoms Performance: 7.140 ns/day, 3.361 hours/ns, 82.643 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.633 | 11.633 | 11.633 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1734 | 0.1734 | 0.1734 | 0.0 | 1.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25233 | 0.25233 | 0.25233 | 0.0 | 2.09 Other | | 0.04197 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335258 ave 335258 max 335258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335258 Ave neighs/atom = 167.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 307.329865328532, Press = -151.709052642143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12599.646 -12599.646 -12679.005 -12679.005 307.12962 307.12962 31668.161 31668.161 579.31135 579.31135 6000 -12598.912 -12598.912 -12677.545 -12677.545 304.31915 304.31915 31675.946 31675.946 25.256934 25.256934 Loop time of 12.3311 on 1 procs for 1000 steps with 2000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.096 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.972 | 11.972 | 11.972 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20391 | 0.20391 | 0.20391 | 0.0 | 1.65 Other | | 0.05198 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334998 ave 334998 max 334998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334998 Ave neighs/atom = 167.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749572363404, Press = 4.52598276201984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12598.912 -12598.912 -12677.545 -12677.545 304.31915 304.31915 31675.946 31675.946 25.256934 25.256934 7000 -12600.065 -12600.065 -12680.365 -12680.365 310.76883 310.76883 31678.816 31678.816 -233.53867 -233.53867 Loop time of 12.0923 on 1 procs for 1000 steps with 2000 atoms Performance: 7.145 ns/day, 3.359 hours/ns, 82.697 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.742 | 11.742 | 11.742 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072705 | 0.072705 | 0.072705 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2052 | 0.2052 | 0.2052 | 0.0 | 1.70 Other | | 0.07229 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335030 ave 335030 max 335030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335030 Ave neighs/atom = 167.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.559785690676, Press = 6.97806752094317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12600.065 -12600.065 -12680.365 -12680.365 310.76883 310.76883 31678.816 31678.816 -233.53867 -233.53867 8000 -12595.911 -12595.911 -12678.439 -12678.439 319.39037 319.39037 31670.929 31670.929 167.82129 167.82129 Loop time of 14.0406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.222 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.61 | 13.61 | 13.61 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 1.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24464 | 0.24464 | 0.24464 | 0.0 | 1.74 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334300 ave 334300 max 334300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334300 Ave neighs/atom = 167.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.194059805215, Press = -0.682047047913807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12595.911 -12595.911 -12678.439 -12678.439 319.39037 319.39037 31670.929 31670.929 167.82129 167.82129 9000 -12599.671 -12599.671 -12679.526 -12679.526 309.04435 309.04435 31671.47 31671.47 206.14216 206.14216 Loop time of 14.1292 on 1 procs for 1000 steps with 2000 atoms Performance: 6.115 ns/day, 3.925 hours/ns, 70.775 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.818 | 13.818 | 13.818 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072967 | 0.072967 | 0.072967 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20575 | 0.20575 | 0.20575 | 0.0 | 1.46 Other | | 0.03203 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335610 ave 335610 max 335610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335610 Ave neighs/atom = 167.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.642684038253, Press = -5.54241046214624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12599.671 -12599.671 -12679.526 -12679.526 309.04435 309.04435 31671.47 31671.47 206.14216 206.14216 10000 -12599.354 -12599.354 -12678.562 -12678.562 306.5437 306.5437 31712.037 31712.037 -2901.6087 -2901.6087 Loop time of 14.5197 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.872 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052931 | 0.052931 | 0.052931 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28671 | 0.28671 | 0.28671 | 0.0 | 1.97 Other | | 0.03215 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334854 ave 334854 max 334854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334854 Ave neighs/atom = 167.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.824643975569, Press = -4.57122772552089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12599.354 -12599.354 -12678.562 -12678.562 306.5437 306.5437 31712.037 31712.037 -2901.6087 -2901.6087 11000 -12591.397 -12591.397 -12675.291 -12675.291 324.67976 324.67976 31706.452 31706.452 -1962.4576 -1962.4576 Loop time of 14.3245 on 1 procs for 1000 steps with 2000 atoms Performance: 6.032 ns/day, 3.979 hours/ns, 69.810 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.894 | 13.894 | 13.894 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095699 | 0.095699 | 0.095699 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32331 | 0.32331 | 0.32331 | 0.0 | 2.26 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.307275164843, Press = 7.11077260902278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12591.397 -12591.397 -12675.291 -12675.291 324.67976 324.67976 31706.452 31706.452 -1962.4576 -1962.4576 12000 -12599.677 -12599.677 -12678.208 -12678.208 303.9239 303.9239 31657.067 31657.067 1587.1906 1587.1906 Loop time of 13.0144 on 1 procs for 1000 steps with 2000 atoms Performance: 6.639 ns/day, 3.615 hours/ns, 76.838 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.7 | 12.7 | 12.7 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052692 | 0.052692 | 0.052692 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2496 | 0.2496 | 0.2496 | 0.0 | 1.92 Other | | 0.01183 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334600 ave 334600 max 334600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334600 Ave neighs/atom = 167.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59479803844, Press = 6.21649222691989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12599.677 -12599.677 -12678.208 -12678.208 303.9239 303.9239 31657.067 31657.067 1587.1906 1587.1906 13000 -12596.223 -12596.223 -12677.626 -12677.626 315.03685 315.03685 31651.051 31651.051 2405.4657 2405.4657 Loop time of 13.065 on 1 procs for 1000 steps with 2000 atoms Performance: 6.613 ns/day, 3.629 hours/ns, 76.541 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.637 | 12.637 | 12.637 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 1.17 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26265 | 0.26265 | 0.26265 | 0.0 | 2.01 Other | | 0.01201 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335024 ave 335024 max 335024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335024 Ave neighs/atom = 167.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.628757627859, Press = -1.60848976687634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12596.223 -12596.223 -12677.626 -12677.626 315.03685 315.03685 31651.051 31651.051 2405.4657 2405.4657 14000 -12598.931 -12598.931 -12677.513 -12677.513 304.12008 304.12008 31679.055 31679.055 -544.16778 -544.16778 Loop time of 13.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.967 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.187 | 13.187 | 13.187 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062608 | 0.062608 | 0.062608 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.76 Other | | 0.03205 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334820 ave 334820 max 334820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334820 Ave neighs/atom = 167.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840346647067, Press = -4.63342600402761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12598.931 -12598.931 -12677.513 -12677.513 304.12008 304.12008 31679.055 31679.055 -544.16778 -544.16778 15000 -12593.463 -12593.463 -12676.377 -12676.377 320.88737 320.88737 31694.577 31694.577 -1437.3673 -1437.3673 Loop time of 14.3522 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.676 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.789 | 13.789 | 13.789 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18724 | 0.18724 | 0.18724 | 0.0 | 1.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36414 | 0.36414 | 0.36414 | 0.0 | 2.54 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335382 ave 335382 max 335382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335382 Ave neighs/atom = 167.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.095981262765, Press = -0.528143173863574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12593.463 -12593.463 -12676.377 -12676.377 320.88737 320.88737 31694.577 31694.577 -1437.3673 -1437.3673 16000 -12599.715 -12599.715 -12679.966 -12679.966 310.57985 310.57985 31682.081 31682.081 -1267.85 -1267.85 Loop time of 14.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.973 hours/ns, 69.912 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.815 | 13.815 | 13.815 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16255 | 0.16255 | 0.16255 | 0.0 | 1.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31463 | 0.31463 | 0.31463 | 0.0 | 2.20 Other | | 0.01193 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335388 ave 335388 max 335388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335388 Ave neighs/atom = 167.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281797917908, Press = 2.31239679246106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12599.715 -12599.715 -12679.966 -12679.966 310.57985 310.57985 31682.081 31682.081 -1267.85 -1267.85 17000 -12598.556 -12598.556 -12679.029 -12679.029 311.43812 311.43812 31660.858 31660.858 1198.723 1198.723 Loop time of 13.8733 on 1 procs for 1000 steps with 2000 atoms Performance: 6.228 ns/day, 3.854 hours/ns, 72.081 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.525 | 13.525 | 13.525 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072333 | 0.072333 | 0.072333 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22354 | 0.22354 | 0.22354 | 0.0 | 1.61 Other | | 0.05194 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335508 ave 335508 max 335508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335508 Ave neighs/atom = 167.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417646120538, Press = 2.32437025055615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12598.556 -12598.556 -12679.029 -12679.029 311.43812 311.43812 31660.858 31660.858 1198.723 1198.723 18000 -12597.539 -12597.539 -12679.945 -12679.945 318.91974 318.91974 31647.935 31647.935 1789.1792 1789.1792 Loop time of 13.7837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.268 ns/day, 3.829 hours/ns, 72.549 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072768 | 0.072768 | 0.072768 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.184 | 0.184 | 0.184 | 0.0 | 1.33 Other | | 0.01195 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335042 ave 335042 max 335042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335042 Ave neighs/atom = 167.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.600924245112, Press = -2.6840892033738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12597.539 -12597.539 -12679.945 -12679.945 318.91974 318.91974 31647.935 31647.935 1789.1792 1789.1792 19000 -12597.406 -12597.406 -12678.796 -12678.796 314.98721 314.98721 31721.777 31721.777 -4145.1789 -4145.1789 Loop time of 13.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.578 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24412 | 0.24412 | 0.24412 | 0.0 | 1.75 Other | | 0.0119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335830 ave 335830 max 335830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335830 Ave neighs/atom = 167.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593712518747, Press = -4.57241840227636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12597.406 -12597.406 -12678.796 -12678.796 314.98721 314.98721 31721.777 31721.777 -4145.1789 -4145.1789 20000 -12595.758 -12595.758 -12677.419 -12677.419 316.03757 316.03757 31696.007 31696.007 -1900.8418 -1900.8418 Loop time of 13.6208 on 1 procs for 1000 steps with 2000 atoms Performance: 6.343 ns/day, 3.784 hours/ns, 73.417 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03256 | 0.03256 | 0.03256 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3442 | 0.3442 | 0.3442 | 0.0 | 2.53 Other | | 0.01206 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335124 ave 335124 max 335124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335124 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.647917038231, Press = 2.39031959063964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12595.758 -12595.758 -12677.419 -12677.419 316.03757 316.03757 31696.007 31696.007 -1900.8418 -1900.8418 21000 -12597.652 -12597.652 -12677.576 -12677.576 309.31179 309.31179 31662.045 31662.045 1133.0846 1133.0846 Loop time of 12.1615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.104 ns/day, 3.378 hours/ns, 82.227 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 1.90 Other | | 0.03203 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335436 ave 335436 max 335436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335436 Ave neighs/atom = 167.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.616820229098, Press = 2.36423578887646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12597.652 -12597.652 -12677.576 -12677.576 309.31179 309.31179 31662.045 31662.045 1133.0846 1133.0846 22000 -12594.886 -12594.886 -12676.675 -12676.675 316.53176 316.53176 31647.884 31647.884 2612.8899 2612.8899 Loop time of 12.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 6.652 ns/day, 3.608 hours/ns, 76.985 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072317 | 0.072317 | 0.072317 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31387 | 0.31387 | 0.31387 | 0.0 | 2.42 Other | | 0.0321 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335394 ave 335394 max 335394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335394 Ave neighs/atom = 167.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.786672032042, Press = -0.111645842065393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12594.886 -12594.886 -12676.675 -12676.675 316.53176 316.53176 31647.884 31647.884 2612.8899 2612.8899 23000 -12600.221 -12600.221 -12679.42 -12679.42 306.50883 306.50883 31667.643 31667.643 -8.6228188 -8.6228188 Loop time of 13.1224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.205 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.704 | 12.704 | 12.704 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29396 | 0.29396 | 0.29396 | 0.0 | 2.24 Other | | 0.01193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335206 ave 335206 max 335206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335206 Ave neighs/atom = 167.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.756910758762, Press = -2.36134998150467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12600.221 -12600.221 -12679.42 -12679.42 306.50883 306.50883 31667.643 31667.643 -8.6228188 -8.6228188 24000 -12596.078 -12596.078 -12678.545 -12678.545 319.1579 319.1579 31707.315 31707.315 -2803.8487 -2803.8487 Loop time of 12.3763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.981 ns/day, 3.438 hours/ns, 80.800 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.128 | 12.128 | 12.128 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052362 | 0.052362 | 0.052362 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 1.32 Other | | 0.03189 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335840 ave 335840 max 335840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335840 Ave neighs/atom = 167.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.635192023076, Press = -0.617693319111488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12596.078 -12596.078 -12678.545 -12678.545 319.1579 319.1579 31707.315 31707.315 -2803.8487 -2803.8487 25000 -12596.93 -12596.93 -12679.05 -12679.05 317.81227 317.81227 31694.292 31694.292 -2337.8905 -2337.8905 Loop time of 13.2705 on 1 procs for 1000 steps with 2000 atoms Performance: 6.511 ns/day, 3.686 hours/ns, 75.355 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.846 | 12.846 | 12.846 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 1.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23941 | 0.23941 | 0.23941 | 0.0 | 1.80 Other | | 0.03207 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334938 ave 334938 max 334938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334938 Ave neighs/atom = 167.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506036396709, Press = 1.47120847819421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12596.93 -12596.93 -12679.05 -12679.05 317.81227 317.81227 31694.292 31694.292 -2337.8905 -2337.8905 26000 -12594.065 -12594.065 -12675.462 -12675.462 315.01421 315.01421 31664.14 31664.14 1135.5744 1135.5744 Loop time of 11.9281 on 1 procs for 1000 steps with 2000 atoms Performance: 7.243 ns/day, 3.313 hours/ns, 83.836 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.682 | 11.682 | 11.682 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.94 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 1.03 Other | | 0.01157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335902 ave 335902 max 335902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335902 Ave neighs/atom = 167.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528204468009, Press = 2.72364771608578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12594.065 -12594.065 -12675.462 -12675.462 315.01421 315.01421 31664.14 31664.14 1135.5744 1135.5744 27000 -12599.302 -12599.302 -12678.541 -12678.541 306.66473 306.66473 31638.618 31638.618 2607.6697 2607.6697 Loop time of 11.4656 on 1 procs for 1000 steps with 2000 atoms Performance: 7.536 ns/day, 3.185 hours/ns, 87.218 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092345 | 0.092345 | 0.092345 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22176 | 0.22176 | 0.22176 | 0.0 | 1.93 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335536 ave 335536 max 335536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335536 Ave neighs/atom = 167.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.552686513506, Press = 0.966101674018964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12599.302 -12599.302 -12678.541 -12678.541 306.66473 306.66473 31638.618 31638.618 2607.6697 2607.6697 28000 -12595.795 -12595.795 -12675.539 -12675.539 308.61583 308.61583 31665.665 31665.665 971.56207 971.56207 Loop time of 11.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.284 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051922 | 0.051922 | 0.051922 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 2.17 Other | | 0.01161 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335922 ave 335922 max 335922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335922 Ave neighs/atom = 167.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.648902801199, Press = -1.63239935572215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12595.795 -12595.795 -12675.539 -12675.539 308.61583 308.61583 31665.665 31665.665 971.56207 971.56207 29000 -12597.599 -12597.599 -12678.334 -12678.334 312.45141 312.45141 31687.494 31687.494 -1535.5901 -1535.5901 Loop time of 11.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.608 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072225 | 0.072225 | 0.072225 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25746 | 0.25746 | 0.25746 | 0.0 | 2.33 Other | | 0.01186 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335548 ave 335548 max 335548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335548 Ave neighs/atom = 167.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.685585383576, Press = -0.8604043346612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12597.599 -12597.599 -12678.334 -12678.334 312.45141 312.45141 31687.494 31687.494 -1535.5901 -1535.5901 30000 -12595.712 -12595.712 -12678.316 -12678.316 319.68406 319.68406 31697.72 31697.72 -2166.6307 -2166.6307 Loop time of 11.1725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.103 hours/ns, 89.506 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.929 | 10.929 | 10.929 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052136 | 0.052136 | 0.052136 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 1.46 Other | | 0.02799 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335760 ave 335760 max 335760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335760 Ave neighs/atom = 167.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.81232637913, Press = 0.477805752406446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12595.712 -12595.712 -12678.316 -12678.316 319.68406 319.68406 31697.72 31697.72 -2166.6307 -2166.6307 31000 -12597.491 -12597.491 -12678.221 -12678.221 312.43267 312.43267 31678.074 31678.074 -753.92255 -753.92255 Loop time of 10.5594 on 1 procs for 1000 steps with 2000 atoms Performance: 8.182 ns/day, 2.933 hours/ns, 94.702 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094119 | 0.094119 | 0.094119 | 0.0 | 0.89 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27413 | 0.27413 | 0.27413 | 0.0 | 2.60 Other | | 0.05234 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335578 ave 335578 max 335578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335578 Ave neighs/atom = 167.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.807864071394, Press = 1.32679444553119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12597.491 -12597.491 -12678.221 -12678.221 312.43267 312.43267 31678.074 31678.074 -753.92255 -753.92255 32000 -12595.788 -12595.788 -12678.539 -12678.539 320.25592 320.25592 31660.405 31660.405 1379.3093 1379.3093 Loop time of 9.74649 on 1 procs for 1000 steps with 2000 atoms Performance: 8.865 ns/day, 2.707 hours/ns, 102.601 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.379 | 9.379 | 9.379 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28361 | 0.28361 | 0.28361 | 0.0 | 2.91 Other | | 0.03177 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335868 ave 335868 max 335868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335868 Ave neighs/atom = 167.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.904013064572, Press = 1.42917091969156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12595.788 -12595.788 -12678.539 -12678.539 320.25592 320.25592 31660.405 31660.405 1379.3093 1379.3093 33000 -12596.811 -12596.811 -12677.709 -12677.709 313.08358 313.08358 31634.435 31634.435 3481.5022 3481.5022 Loop time of 11.0998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.092 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092012 | 0.092012 | 0.092012 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1435 | 0.1435 | 0.1435 | 0.0 | 1.29 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335308 ave 335308 max 335308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335308 Ave neighs/atom = 167.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.904172514301, Press = -0.100628725339058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12596.811 -12596.811 -12677.709 -12677.709 313.08358 313.08358 31634.435 31634.435 3481.5022 3481.5022 34000 -12599.198 -12599.198 -12681.177 -12681.177 317.26609 317.26609 31682.063 31682.063 -1076.4917 -1076.4917 Loop time of 12.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 7.031 ns/day, 3.414 hours/ns, 81.372 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.954 | 11.954 | 11.954 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052419 | 0.052419 | 0.052419 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25454 | 0.25454 | 0.25454 | 0.0 | 2.07 Other | | 0.02844 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335632 ave 335632 max 335632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335632 Ave neighs/atom = 167.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.997102579032, Press = -2.19696204775865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12599.198 -12599.198 -12681.177 -12681.177 317.26609 317.26609 31682.063 31682.063 -1076.4917 -1076.4917 35000 -12597.447 -12597.447 -12676.765 -12676.765 306.96852 306.96852 31707.678 31707.678 -2912.949 -2912.949 Loop time of 11.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.282 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.113 | 11.113 | 11.113 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 1.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20967 | 0.20967 | 0.20967 | 0.0 | 1.83 Other | | 0.01238 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335318 ave 335318 max 335318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335318 Ave neighs/atom = 167.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.943788023222, Press = 0.177568006899428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12597.447 -12597.447 -12676.765 -12676.765 306.96852 306.96852 31707.678 31707.678 -2912.949 -2912.949 36000 -12601.613 -12601.613 -12681.16 -12681.16 307.85401 307.85401 31668.888 31668.888 -65.37314 -65.37314 Loop time of 11.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.738 ns/day, 3.101 hours/ns, 89.564 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.927 | 10.927 | 10.927 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052331 | 0.052331 | 0.052331 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 1.38 Other | | 0.03185 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335486 ave 335486 max 335486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335486 Ave neighs/atom = 167.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.828210851476, Press = 1.09026130272301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12601.613 -12601.613 -12681.16 -12681.16 307.85401 307.85401 31668.888 31668.888 -65.37314 -65.37314 37000 -12596.603 -12596.603 -12677.905 -12677.905 314.64746 314.64746 31660.591 31660.591 1652.5423 1652.5423 Loop time of 11.6345 on 1 procs for 1000 steps with 2000 atoms Performance: 7.426 ns/day, 3.232 hours/ns, 85.951 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.205 | 11.205 | 11.205 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30527 | 0.30527 | 0.30527 | 0.0 | 2.62 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335530 ave 335530 max 335530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335530 Ave neighs/atom = 167.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.736976978, Press = 0.00337313454646294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12596.603 -12596.603 -12677.905 -12677.905 314.64746 314.64746 31660.591 31660.591 1652.5423 1652.5423 38000 -12604.596 -12604.596 -12684.258 -12684.258 308.29964 308.29964 31681.718 31681.718 -1798.4777 -1798.4777 Loop time of 10.2399 on 1 procs for 1000 steps with 2000 atoms Performance: 8.438 ns/day, 2.844 hours/ns, 97.657 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9006 | 9.9006 | 9.9006 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 1.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.61 Other | | 0.01199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334698 ave 334698 max 334698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334698 Ave neighs/atom = 167.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.654165933552, Press = -1.30224956920287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12604.596 -12604.596 -12684.258 -12684.258 308.29964 308.29964 31681.718 31681.718 -1798.4777 -1798.4777 39000 -12597.018 -12597.018 -12677.139 -12677.139 310.07768 310.07768 31707.331 31707.331 -2649.2666 -2649.2666 Loop time of 10.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 8.262 ns/day, 2.905 hours/ns, 95.620 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032424 | 0.032424 | 0.032424 | 0.0 | 0.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.10465 | 0.10465 | 0.10465 | 0.0 | 1.00 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335680 ave 335680 max 335680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335680 Ave neighs/atom = 167.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580051994411, Press = 0.599890052153269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12597.018 -12597.018 -12677.139 -12677.139 310.07768 310.07768 31707.331 31707.331 -2649.2666 -2649.2666 40000 -12598.49 -12598.49 -12678.497 -12678.497 309.63721 309.63721 31672.855 31672.855 -88.478388 -88.478388 Loop time of 10.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 8.004 ns/day, 2.998 hours/ns, 92.639 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.425 | 10.425 | 10.425 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24484 | 0.24484 | 0.24484 | 0.0 | 2.27 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335072 ave 335072 max 335072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335072 Ave neighs/atom = 167.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.589889674946, Press = 3.72667159214269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12598.49 -12598.49 -12678.497 -12678.497 309.63721 309.63721 31672.855 31672.855 -88.478388 -88.478388 41000 -12595.484 -12595.484 -12676.991 -12676.991 315.44219 315.44219 31648.333 31648.333 2426.8102 2426.8102 Loop time of 9.14988 on 1 procs for 1000 steps with 2000 atoms Performance: 9.443 ns/day, 2.542 hours/ns, 109.291 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0033 | 9.0033 | 9.0033 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051603 | 0.051603 | 0.051603 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083284 | 0.083284 | 0.083284 | 0.0 | 0.91 Other | | 0.01164 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335602 ave 335602 max 335602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335602 Ave neighs/atom = 167.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.611355898901, Press = 1.34492820417254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12595.484 -12595.484 -12676.991 -12676.991 315.44219 315.44219 31648.333 31648.333 2426.8102 2426.8102 42000 -12600.953 -12600.953 -12678.523 -12678.523 300.20666 300.20666 31670.016 31670.016 339.21896 339.21896 Loop time of 11.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.109 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.812 | 10.812 | 10.812 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 1.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.47 Other | | 0.01168 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335376 ave 335376 max 335376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335376 Ave neighs/atom = 167.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.582303586112, Press = -0.382363358623132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12600.953 -12600.953 -12678.523 -12678.523 300.20666 300.20666 31670.016 31670.016 339.21896 339.21896 43000 -12596.53 -12596.53 -12677.197 -12677.197 312.19034 312.19034 31675.248 31675.248 -274.92903 -274.92903 Loop time of 11.8235 on 1 procs for 1000 steps with 2000 atoms Performance: 7.307 ns/day, 3.284 hours/ns, 84.577 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.496 | 11.496 | 11.496 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052102 | 0.052102 | 0.052102 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.244 | 0.244 | 0.244 | 0.0 | 2.06 Other | | 0.03183 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334906 ave 334906 max 334906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334906 Ave neighs/atom = 167.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.563783889468, Press = 0.239333195889915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12596.53 -12596.53 -12677.197 -12677.197 312.19034 312.19034 31675.248 31675.248 -274.92903 -274.92903 44000 -12596.696 -12596.696 -12677.603 -12677.603 313.1204 313.1204 31674.291 31674.291 -146.21695 -146.21695 Loop time of 10.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.739 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052181 | 0.052181 | 0.052181 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15347 | 0.15347 | 0.15347 | 0.0 | 1.41 Other | | 0.01181 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335656 ave 335656 max 335656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335656 Ave neighs/atom = 167.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.541389951411, Press = 0.767867788113385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12596.696 -12596.696 -12677.603 -12677.603 313.1204 313.1204 31674.291 31674.291 -146.21695 -146.21695 45000 -12596.32 -12596.32 -12678.308 -12678.308 317.29833 317.29833 31663.152 31663.152 813.70556 813.70556 Loop time of 11.25 on 1 procs for 1000 steps with 2000 atoms Performance: 7.680 ns/day, 3.125 hours/ns, 88.889 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.003 | 11.003 | 11.003 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092338 | 0.092338 | 0.092338 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12312 | 0.12312 | 0.12312 | 0.0 | 1.09 Other | | 0.03191 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335546 ave 335546 max 335546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335546 Ave neighs/atom = 167.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.515693112273, Press = 1.08796030227801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12596.32 -12596.32 -12678.308 -12678.308 317.29833 317.29833 31663.152 31663.152 813.70556 813.70556 46000 -12597.128 -12597.128 -12677.295 -12677.295 310.25634 310.25634 31656.927 31656.927 1300.6641 1300.6641 Loop time of 11.3643 on 1 procs for 1000 steps with 2000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 87.995 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092614 | 0.092614 | 0.092614 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24445 | 0.24445 | 0.24445 | 0.0 | 2.15 Other | | 0.03184 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335534 ave 335534 max 335534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335534 Ave neighs/atom = 167.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477328514914, Press = 0.201514037686865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12597.128 -12597.128 -12677.295 -12677.295 310.25634 310.25634 31656.927 31656.927 1300.6641 1300.6641 47000 -12598.384 -12598.384 -12679.378 -12679.378 313.45598 313.45598 31668.962 31668.962 276.71469 276.71469 Loop time of 11.584 on 1 procs for 1000 steps with 2000 atoms Performance: 7.459 ns/day, 3.218 hours/ns, 86.326 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092396 | 0.092396 | 0.092396 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16385 | 0.16385 | 0.16385 | 0.0 | 1.41 Other | | 0.05184 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335696 ave 335696 max 335696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335696 Ave neighs/atom = 167.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.531324123986, Press = -0.31818164109347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12598.384 -12598.384 -12679.378 -12679.378 313.45598 313.45598 31668.962 31668.962 276.71469 276.71469 48000 -12594.855 -12594.855 -12677.971 -12677.971 321.66951 321.66951 31700.805 31700.805 -2549.8297 -2549.8297 Loop time of 11.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.742 ns/day, 3.100 hours/ns, 89.611 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0322 | 0.0322 | 0.0322 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30094 | 0.30094 | 0.30094 | 0.0 | 2.70 Other | | 0.07433 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335212 ave 335212 max 335212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335212 Ave neighs/atom = 167.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.564954790996, Press = 0.00359785040570568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12594.855 -12594.855 -12677.971 -12677.971 321.66951 321.66951 31700.805 31700.805 -2549.8297 -2549.8297 49000 -12598.309 -12598.309 -12678.035 -12678.035 308.54947 308.54947 31692.462 31692.462 -1481.1351 -1481.1351 Loop time of 10.1721 on 1 procs for 1000 steps with 2000 atoms Performance: 8.494 ns/day, 2.826 hours/ns, 98.308 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9656 | 9.9656 | 9.9656 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 1.60 Other | | 0.01163 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335746 ave 335746 max 335746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335746 Ave neighs/atom = 167.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.627080754796, Press = 1.31288543988965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12598.309 -12598.309 -12678.035 -12678.035 308.54947 308.54947 31692.462 31692.462 -1481.1351 -1481.1351 50000 -12593.471 -12593.471 -12677.378 -12677.378 324.7269 324.7269 31643.765 31643.765 2904.6962 2904.6962 Loop time of 10.6366 on 1 procs for 1000 steps with 2000 atoms Performance: 8.123 ns/day, 2.955 hours/ns, 94.015 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072362 | 0.072362 | 0.072362 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29091 | 0.29091 | 0.29091 | 0.0 | 2.73 Other | | 0.01198 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334814 ave 334814 max 334814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334814 Ave neighs/atom = 167.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.636668096252, Press = 1.15001371918721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12593.471 -12593.471 -12677.378 -12677.378 324.7269 324.7269 31643.765 31643.765 2904.6962 2904.6962 51000 -12599.103 -12599.103 -12678.687 -12678.687 308.00012 308.00012 31651.108 31651.108 1933.0038 1933.0038 Loop time of 9.65209 on 1 procs for 1000 steps with 2000 atoms Performance: 8.951 ns/day, 2.681 hours/ns, 103.605 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3878 | 9.3878 | 9.3878 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 1.11 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.51 Other | | 0.0118 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335372 ave 335372 max 335372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335372 Ave neighs/atom = 167.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.686244122757, Press = -0.349569109552304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12599.103 -12599.103 -12678.687 -12678.687 308.00012 308.00012 31651.108 31651.108 1933.0038 1933.0038 52000 -12593.374 -12593.374 -12675.503 -12675.503 317.84996 317.84996 31685.038 31685.038 -638.88692 -638.88692 Loop time of 9.81891 on 1 procs for 1000 steps with 2000 atoms Performance: 8.799 ns/day, 2.727 hours/ns, 101.844 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4519 | 9.4519 | 9.4519 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087804 | 0.087804 | 0.087804 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24871 | 0.24871 | 0.24871 | 0.0 | 2.53 Other | | 0.03046 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335292 ave 335292 max 335292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335292 Ave neighs/atom = 167.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.716441615847, Press = -0.0830058989540916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12593.374 -12593.374 -12675.503 -12675.503 317.84996 317.84996 31685.038 31685.038 -638.88692 -638.88692 53000 -12597.789 -12597.789 -12677.147 -12677.147 307.12519 307.12519 31677.346 31677.346 -356.79396 -356.79396 Loop time of 10.7939 on 1 procs for 1000 steps with 2000 atoms Performance: 8.005 ns/day, 2.998 hours/ns, 92.645 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.565 | 10.565 | 10.565 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092142 | 0.092142 | 0.092142 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.16 Other | | 0.01178 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335440 ave 335440 max 335440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335440 Ave neighs/atom = 167.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.704016818353, Press = 0.274520194642038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12597.789 -12597.789 -12677.147 -12677.147 307.12519 307.12519 31677.346 31677.346 -356.79396 -356.79396 54000 -12598.634 -12598.634 -12679.109 -12679.109 311.44317 311.44317 31681.066 31681.066 -656.84168 -656.84168 Loop time of 10.5678 on 1 procs for 1000 steps with 2000 atoms Performance: 8.176 ns/day, 2.936 hours/ns, 94.627 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052251 | 0.052251 | 0.052251 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16417 | 0.16417 | 0.16417 | 0.0 | 1.55 Other | | 0.01169 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335506 ave 335506 max 335506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335506 Ave neighs/atom = 167.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.707075140177, Press = 0.833341573518066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12598.634 -12598.634 -12679.109 -12679.109 311.44317 311.44317 31681.066 31681.066 -656.84168 -656.84168 55000 -12594.173 -12594.173 -12678.02 -12678.02 324.496 324.496 31643.502 31643.502 2509.7808 2509.7808 Loop time of 10.3208 on 1 procs for 1000 steps with 2000 atoms Performance: 8.371 ns/day, 2.867 hours/ns, 96.892 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.112 | 10.112 | 10.112 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 0.71 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 1.20 Other | | 0.01209 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335092 ave 335092 max 335092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335092 Ave neighs/atom = 167.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.747144842898, Press = 1.18824560012483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12594.173 -12594.173 -12678.02 -12678.02 324.496 324.496 31643.502 31643.502 2509.7808 2509.7808 56000 -12598.726 -12598.726 -12678.976 -12678.976 310.57754 310.57754 31632.549 31632.549 3678.0772 3678.0772 Loop time of 11.132 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.831 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051987 | 0.051987 | 0.051987 | 0.0 | 0.47 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 1.29 Other | | 0.03325 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335630 ave 335630 max 335630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335630 Ave neighs/atom = 167.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.779917256327, Press = -0.485405910281729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12598.726 -12598.726 -12678.976 -12678.976 310.57754 310.57754 31632.549 31632.549 3678.0772 3678.0772 57000 -12600.126 -12600.126 -12678.339 -12678.339 302.69202 302.69202 31671.006 31671.006 -236.92939 -236.92939 Loop time of 10.7811 on 1 procs for 1000 steps with 2000 atoms Performance: 8.014 ns/day, 2.995 hours/ns, 92.755 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091951 | 0.091951 | 0.091951 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12296 | 0.12296 | 0.12296 | 0.0 | 1.14 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335190 ave 335190 max 335190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335190 Ave neighs/atom = 167.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.802188834559, Press = -0.776646980325936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12600.126 -12600.126 -12678.339 -12678.339 302.69202 302.69202 31671.006 31671.006 -236.92939 -236.92939 58000 -12597.748 -12597.748 -12677.889 -12677.889 310.15358 310.15358 31688.654 31688.654 -963.39332 -963.39332 Loop time of 11.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 7.815 ns/day, 3.071 hours/ns, 90.447 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032368 | 0.032368 | 0.032368 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15548 | 0.15548 | 0.15548 | 0.0 | 1.41 Other | | 0.01188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335760 ave 335760 max 335760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335760 Ave neighs/atom = 167.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.776689119151, Press = 0.199454394230464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12597.748 -12597.748 -12677.889 -12677.889 310.15358 310.15358 31688.654 31688.654 -963.39332 -963.39332 59000 -12597.113 -12597.113 -12679.428 -12679.428 318.56645 318.56645 31684.972 31684.972 -682.84708 -682.84708 Loop time of 10.9115 on 1 procs for 1000 steps with 2000 atoms Performance: 7.918 ns/day, 3.031 hours/ns, 91.646 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03186 | 0.03186 | 0.03186 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18303 | 0.18303 | 0.18303 | 0.0 | 1.68 Other | | 0.05169 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334722 ave 334722 max 334722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334722 Ave neighs/atom = 167.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.785427579947, Press = 0.513554527380709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12597.113 -12597.113 -12679.428 -12679.428 318.56645 318.56645 31684.972 31684.972 -682.84708 -682.84708 60000 -12594.188 -12594.188 -12678.446 -12678.446 326.08545 326.08545 31658.145 31658.145 1403.4789 1403.4789 Loop time of 10.2747 on 1 procs for 1000 steps with 2000 atoms Performance: 8.409 ns/day, 2.854 hours/ns, 97.327 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032076 | 0.032076 | 0.032076 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.41 Other | | 0.03189 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334370 ave 334370 max 334370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334370 Ave neighs/atom = 167.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.787147935619, Press = 0.142890076795722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12594.188 -12594.188 -12678.446 -12678.446 326.08545 326.08545 31658.145 31658.145 1403.4789 1403.4789 61000 -12598.743 -12598.743 -12679.387 -12679.387 312.10298 312.10298 31655.329 31655.329 1575.7843 1575.7843 Loop time of 10.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 7.964 ns/day, 3.013 hours/ns, 92.181 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046259 | 0.046259 | 0.046259 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24418 | 0.24418 | 0.24418 | 0.0 | 2.25 Other | | 0.03183 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335570 ave 335570 max 335570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335570 Ave neighs/atom = 167.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.821070881804, Press = -0.81942970355071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12598.743 -12598.743 -12679.387 -12679.387 312.10298 312.10298 31655.329 31655.329 1575.7843 1575.7843 62000 -12595.319 -12595.319 -12678.27 -12678.27 321.02651 321.02651 31718.206 31718.206 -4054.8468 -4054.8468 Loop time of 11.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.576 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072702 | 0.072702 | 0.072702 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18455 | 0.18455 | 0.18455 | 0.0 | 1.63 Other | | 0.01204 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335152 ave 335152 max 335152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335152 Ave neighs/atom = 167.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.818845130239, Press = -0.664833382186429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12595.319 -12595.319 -12678.27 -12678.27 321.02651 321.02651 31718.206 31718.206 -4054.8468 -4054.8468 63000 -12595.999 -12595.999 -12675.639 -12675.639 308.21487 308.21487 31695.751 31695.751 -1645.1018 -1645.1018 Loop time of 10.1959 on 1 procs for 1000 steps with 2000 atoms Performance: 8.474 ns/day, 2.832 hours/ns, 98.079 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.915 | 9.915 | 9.915 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085812 | 0.085812 | 0.085812 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18328 | 0.18328 | 0.18328 | 0.0 | 1.80 Other | | 0.01179 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335570 ave 335570 max 335570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335570 Ave neighs/atom = 167.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.775390880847, Press = 0.589601458493886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12595.999 -12595.999 -12675.639 -12675.639 308.21487 308.21487 31695.751 31695.751 -1645.1018 -1645.1018 64000 -12599.139 -12599.139 -12678.694 -12678.694 307.88493 307.88493 31668.083 31668.083 300.20771 300.20771 Loop time of 10.5357 on 1 procs for 1000 steps with 2000 atoms Performance: 8.201 ns/day, 2.927 hours/ns, 94.915 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.247 | 10.247 | 10.247 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072316 | 0.072316 | 0.072316 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18487 | 0.18487 | 0.18487 | 0.0 | 1.75 Other | | 0.03194 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335352 ave 335352 max 335352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335352 Ave neighs/atom = 167.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.719503524251, Press = 0.700855741370506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12599.139 -12599.139 -12678.694 -12678.694 307.88493 307.88493 31668.083 31668.083 300.20771 300.20771 65000 -12593.676 -12593.676 -12676.121 -12676.121 319.06952 319.06952 31653.117 31653.117 2231.7638 2231.7638 Loop time of 9.71149 on 1 procs for 1000 steps with 2000 atoms Performance: 8.897 ns/day, 2.698 hours/ns, 102.971 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5429 | 9.5429 | 9.5429 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10466 | 0.10466 | 0.10466 | 0.0 | 1.08 Other | | 0.03186 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335504 ave 335504 max 335504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335504 Ave neighs/atom = 167.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.732541292752, Press = 0.829785387669106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12593.676 -12593.676 -12676.121 -12676.121 319.06952 319.06952 31653.117 31653.117 2231.7638 2231.7638 66000 -12596.434 -12596.434 -12677.299 -12677.299 312.9541 312.9541 31638.312 31638.312 2936.2206 2936.2206 Loop time of 9.67558 on 1 procs for 1000 steps with 2000 atoms Performance: 8.930 ns/day, 2.688 hours/ns, 103.353 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4588 | 9.4588 | 9.4588 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072056 | 0.072056 | 0.072056 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.113 | 0.113 | 0.113 | 0.0 | 1.17 Other | | 0.0317 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335384 ave 335384 max 335384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335384 Ave neighs/atom = 167.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.722095707992, Press = -0.187274999015471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12596.434 -12596.434 -12677.299 -12677.299 312.9541 312.9541 31638.312 31638.312 2936.2206 2936.2206 67000 -12601.47 -12601.47 -12681.059 -12681.059 308.01703 308.01703 31670.149 31670.149 -144.95584 -144.95584 Loop time of 9.65558 on 1 procs for 1000 steps with 2000 atoms Performance: 8.948 ns/day, 2.682 hours/ns, 103.567 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4687 | 9.4687 | 9.4687 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051777 | 0.051777 | 0.051777 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 1.28 Other | | 0.01163 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335746 ave 335746 max 335746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335746 Ave neighs/atom = 167.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.68798311151, Press = -0.560747010394364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12601.47 -12601.47 -12681.059 -12681.059 308.01703 308.01703 31670.149 31670.149 -144.95584 -144.95584 68000 -12596.734 -12596.734 -12679.655 -12679.655 320.90984 320.90984 31695.384 31695.384 -2238.3093 -2238.3093 Loop time of 8.49121 on 1 procs for 1000 steps with 2000 atoms Performance: 10.175 ns/day, 2.359 hours/ns, 117.769 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3412 | 8.3412 | 8.3412 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 0.37 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1066 | 0.1066 | 0.1066 | 0.0 | 1.26 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335418 ave 335418 max 335418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335418 Ave neighs/atom = 167.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.640134840021, Press = -0.122193341968669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12596.734 -12596.734 -12679.655 -12679.655 320.90984 320.90984 31695.384 31695.384 -2238.3093 -2238.3093 69000 -12602.616 -12602.616 -12680.474 -12680.474 301.31929 301.31929 31667.481 31667.481 67.079369 67.079369 Loop time of 9.53988 on 1 procs for 1000 steps with 2000 atoms Performance: 9.057 ns/day, 2.650 hours/ns, 104.823 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2119 | 9.2119 | 9.2119 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092347 | 0.092347 | 0.092347 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20383 | 0.20383 | 0.20383 | 0.0 | 2.14 Other | | 0.03179 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335622 ave 335622 max 335622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335622 Ave neighs/atom = 167.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.601825514278, Press = 0.361108538221669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12602.616 -12602.616 -12680.474 -12680.474 301.31929 301.31929 31667.481 31667.481 67.079369 67.079369 70000 -12595.638 -12595.638 -12676.708 -12676.708 313.7519 313.7519 31668.62 31668.62 778.89431 778.89431 Loop time of 9.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 8.899 ns/day, 2.697 hours/ns, 102.994 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4217 | 9.4217 | 9.4217 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.95 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18345 | 0.18345 | 0.18345 | 0.0 | 1.89 Other | | 0.01174 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335442 ave 335442 max 335442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335442 Ave neighs/atom = 167.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.579053710387, Press = 0.127404191837746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12595.638 -12595.638 -12676.708 -12676.708 313.7519 313.7519 31668.62 31668.62 778.89431 778.89431 71000 -12595.878 -12595.878 -12679.147 -12679.147 322.25983 322.25983 31667.816 31667.816 539.51781 539.51781 Loop time of 8.60608 on 1 procs for 1000 steps with 2000 atoms Performance: 10.039 ns/day, 2.391 hours/ns, 116.197 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4075 | 8.4075 | 8.4075 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041972 | 0.041972 | 0.041972 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14486 | 0.14486 | 0.14486 | 0.0 | 1.68 Other | | 0.01172 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.584064895005, Press = -0.131078502611502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12595.878 -12595.878 -12679.147 -12679.147 322.25983 322.25983 31667.816 31667.816 539.51781 539.51781 72000 -12597.764 -12597.764 -12678.696 -12678.696 313.21293 313.21293 31678.678 31678.678 -546.92562 -546.92562 Loop time of 9.32258 on 1 procs for 1000 steps with 2000 atoms Performance: 9.268 ns/day, 2.590 hours/ns, 107.266 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1155 | 9.1155 | 9.1155 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071659 | 0.071659 | 0.071659 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10365 | 0.10365 | 0.10365 | 0.0 | 1.11 Other | | 0.03178 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335206 ave 335206 max 335206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335206 Ave neighs/atom = 167.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.630484695009, Press = -0.128047717592026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12597.764 -12597.764 -12678.696 -12678.696 313.21293 313.21293 31678.678 31678.678 -546.92562 -546.92562 73000 -12597.52 -12597.52 -12678.613 -12678.613 313.83713 313.83713 31687.243 31687.243 -958.62251 -958.62251 Loop time of 9.21404 on 1 procs for 1000 steps with 2000 atoms Performance: 9.377 ns/day, 2.559 hours/ns, 108.530 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0067 | 9.0067 | 9.0067 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07175 | 0.07175 | 0.07175 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 1.34 Other | | 0.01165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335372 ave 335372 max 335372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335372 Ave neighs/atom = 167.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.63877873291, Press = 0.063224974389984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12597.52 -12597.52 -12678.613 -12678.613 313.83713 313.83713 31687.243 31687.243 -958.62251 -958.62251 74000 -12600.604 -12600.604 -12680.474 -12680.474 309.10725 309.10725 31664.072 31664.072 494.23577 494.23577 Loop time of 8.63106 on 1 procs for 1000 steps with 2000 atoms Performance: 10.010 ns/day, 2.398 hours/ns, 115.861 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3837 | 8.3837 | 8.3837 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071997 | 0.071997 | 0.071997 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 1.89 Other | | 0.01184 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334918 ave 334918 max 334918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334918 Ave neighs/atom = 167.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.635798906837, Press = 0.39517199346294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12600.604 -12600.604 -12680.474 -12680.474 309.10725 309.10725 31664.072 31664.072 494.23577 494.23577 75000 -12599.327 -12599.327 -12679.094 -12679.094 308.707 308.707 31628.702 31628.702 4033.9224 4033.9224 Loop time of 9.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 9.503 ns/day, 2.525 hours/ns, 109.990 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7421 | 8.7421 | 8.7421 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085043 | 0.085043 | 0.085043 | 0.0 | 0.94 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25289 | 0.25289 | 0.25289 | 0.0 | 2.78 Other | | 0.01165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335340 ave 335340 max 335340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335340 Ave neighs/atom = 167.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.619470942574, Press = 0.131146262990485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12599.327 -12599.327 -12679.094 -12679.094 308.707 308.707 31628.702 31628.702 4033.9224 4033.9224 76000 -12600.08 -12600.08 -12679.627 -12679.627 307.85649 307.85649 31668.301 31668.301 396.8267 396.8267 Loop time of 8.18372 on 1 procs for 1000 steps with 2000 atoms Performance: 10.558 ns/day, 2.273 hours/ns, 122.194 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9772 | 7.9772 | 7.9772 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071718 | 0.071718 | 0.071718 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 1.51 Other | | 0.01152 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335172 ave 335172 max 335172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335172 Ave neighs/atom = 167.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.587668408231, Press = -0.89290263741962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12600.08 -12600.08 -12679.627 -12679.627 307.85649 307.85649 31668.301 31668.301 396.8267 396.8267 77000 -12595.166 -12595.166 -12678.116 -12678.116 321.0255 321.0255 31712.74 31712.74 -3145.934 -3145.934 Loop time of 8.31153 on 1 procs for 1000 steps with 2000 atoms Performance: 10.395 ns/day, 2.309 hours/ns, 120.315 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0839 | 8.0839 | 8.0839 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 1.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10409 | 0.10409 | 0.10409 | 0.0 | 1.25 Other | | 0.01167 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334958 ave 334958 max 334958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334958 Ave neighs/atom = 167.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.586541362533, Press = -0.208791032606818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12595.166 -12595.166 -12678.116 -12678.116 321.0255 321.0255 31712.74 31712.74 -3145.934 -3145.934 78000 -12598.062 -12598.062 -12678.2 -12678.2 310.13933 310.13933 31688.918 31688.918 -1005.8628 -1005.8628 Loop time of 8.10546 on 1 procs for 1000 steps with 2000 atoms Performance: 10.659 ns/day, 2.252 hours/ns, 123.374 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8482 | 7.8482 | 7.8482 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052156 | 0.052156 | 0.052156 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1734 | 0.1734 | 0.1734 | 0.0 | 2.14 Other | | 0.03166 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334904 ave 334904 max 334904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334904 Ave neighs/atom = 167.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.61374758893, Press = 0.442019029800982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12598.062 -12598.062 -12678.2 -12678.2 310.13933 310.13933 31688.918 31688.918 -1005.8628 -1005.8628 79000 -12591.713 -12591.713 -12675.086 -12675.086 322.66356 322.66356 31667.341 31667.341 1224.2781 1224.2781 Loop time of 8.53103 on 1 procs for 1000 steps with 2000 atoms Performance: 10.128 ns/day, 2.370 hours/ns, 117.219 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3134 | 8.3134 | 8.3134 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05195 | 0.05195 | 0.05195 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 1.80 Other | | 0.01173 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334978 ave 334978 max 334978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334978 Ave neighs/atom = 167.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.637458237654, Press = 0.412276667001763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12591.713 -12591.713 -12675.086 -12675.086 322.66356 322.66356 31667.341 31667.341 1224.2781 1224.2781 80000 -12598.825 -12598.825 -12679.406 -12679.406 311.85603 311.85603 31649.225 31649.225 1902.8986 1902.8986 Loop time of 7.77021 on 1 procs for 1000 steps with 2000 atoms Performance: 11.119 ns/day, 2.158 hours/ns, 128.697 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6235 | 7.6235 | 7.6235 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10336 | 0.10336 | 0.10336 | 0.0 | 1.33 Other | | 0.01165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335102 ave 335102 max 335102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335102 Ave neighs/atom = 167.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.659909587573, Press = -0.178787860085486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12598.825 -12598.825 -12679.406 -12679.406 311.85603 311.85603 31649.225 31649.225 1902.8986 1902.8986 81000 -12596.448 -12596.448 -12677.085 -12677.085 312.07242 312.07242 31709.326 31709.326 -2805.3798 -2805.3798 Loop time of 7.47841 on 1 procs for 1000 steps with 2000 atoms Performance: 11.553 ns/day, 2.077 hours/ns, 133.718 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2922 | 7.2922 | 7.2922 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052025 | 0.052025 | 0.052025 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10236 | 0.10236 | 0.10236 | 0.0 | 1.37 Other | | 0.0318 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335556 ave 335556 max 335556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335556 Ave neighs/atom = 167.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.652629337977, Press = -1.47275615942511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12596.448 -12596.448 -12677.085 -12677.085 312.07242 312.07242 31709.326 31709.326 -2805.3798 -2805.3798 82000 -12598.678 -12598.678 -12678.431 -12678.431 308.65228 308.65228 31707.551 31707.551 -3072.8996 -3072.8996 Loop time of 8.39315 on 1 procs for 1000 steps with 2000 atoms Performance: 10.294 ns/day, 2.331 hours/ns, 119.145 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1636 | 8.1636 | 8.1636 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091923 | 0.091923 | 0.091923 | 0.0 | 1.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12596 | 0.12596 | 0.12596 | 0.0 | 1.50 Other | | 0.01166 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335124 ave 335124 max 335124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335124 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.625995137459, Press = 0.238837588838056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12598.678 -12598.678 -12678.431 -12678.431 308.65228 308.65228 31707.551 31707.551 -3072.8996 -3072.8996 83000 -12598.254 -12598.254 -12680.203 -12680.203 317.1486 317.1486 31672.733 31672.733 -8.0994605 -8.0994605 Loop time of 9.67058 on 1 procs for 1000 steps with 2000 atoms Performance: 8.934 ns/day, 2.686 hours/ns, 103.406 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4636 | 9.4636 | 9.4636 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052008 | 0.052008 | 0.052008 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14326 | 0.14326 | 0.14326 | 0.0 | 1.48 Other | | 0.01169 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335444 ave 335444 max 335444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335444 Ave neighs/atom = 167.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.620136050409, Press = 0.465577142331399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12598.254 -12598.254 -12680.203 -12680.203 317.1486 317.1486 31672.733 31672.733 -8.0994605 -8.0994605 84000 -12594.984 -12594.984 -12678.198 -12678.198 322.04981 322.04981 31655.424 31655.424 1573.8973 1573.8973 Loop time of 8.70493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.925 ns/day, 2.418 hours/ns, 114.877 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4785 | 8.4785 | 8.4785 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051687 | 0.051687 | 0.051687 | 0.0 | 0.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 1.87 Other | | 0.01163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335088 ave 335088 max 335088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335088 Ave neighs/atom = 167.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632693674358, Press = 0.0721808849368751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12594.984 -12594.984 -12678.198 -12678.198 322.04981 322.04981 31655.424 31655.424 1573.8973 1573.8973 85000 -12598.557 -12598.557 -12678.257 -12678.257 308.44516 308.44516 31665.53 31665.53 807.44953 807.44953 Loop time of 8.35955 on 1 procs for 1000 steps with 2000 atoms Performance: 10.335 ns/day, 2.322 hours/ns, 119.624 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1715 | 8.1715 | 8.1715 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051951 | 0.051951 | 0.051951 | 0.0 | 0.62 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 1.49 Other | | 0.01182 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335630 ave 335630 max 335630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335630 Ave neighs/atom = 167.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.64898301887, Press = -0.793500007432572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12598.557 -12598.557 -12678.257 -12678.257 308.44516 308.44516 31665.53 31665.53 807.44953 807.44953 86000 -12594.668 -12594.668 -12677.032 -12677.032 318.75539 318.75539 31727.601 31727.601 -4603.9865 -4603.9865 Loop time of 8.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 10.540 ns/day, 2.277 hours/ns, 121.991 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9172 | 7.9172 | 7.9172 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074372 | 0.074372 | 0.074372 | 0.0 | 0.91 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 2.12 Other | | 0.03182 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335182 ave 335182 max 335182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335182 Ave neighs/atom = 167.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.678554813886, Press = -0.563960101716449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12594.668 -12594.668 -12677.032 -12677.032 318.75539 318.75539 31727.601 31727.601 -4603.9865 -4603.9865 87000 -12597.233 -12597.233 -12678.561 -12678.561 314.75054 314.75054 31695.025 31695.025 -1953.2038 -1953.2038 Loop time of 7.59273 on 1 procs for 1000 steps with 2000 atoms Performance: 11.379 ns/day, 2.109 hours/ns, 131.705 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3455 | 7.3455 | 7.3455 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031859 | 0.031859 | 0.031859 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 2.43 Other | | 0.03115 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335436 ave 335436 max 335436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335436 Ave neighs/atom = 167.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.664400909912, Press = 0.470814270022335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12597.233 -12597.233 -12678.561 -12678.561 314.75054 314.75054 31695.025 31695.025 -1953.2038 -1953.2038 88000 -12601.651 -12601.651 -12682.535 -12682.535 313.02743 313.02743 31662.58 31662.58 172.96759 172.96759 Loop time of 6.89864 on 1 procs for 1000 steps with 2000 atoms Performance: 12.524 ns/day, 1.916 hours/ns, 144.956 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7124 | 6.7124 | 6.7124 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.78 Other | | 0.03154 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335506 ave 335506 max 335506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335506 Ave neighs/atom = 167.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.643437963053, Press = 0.372897533006508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12601.651 -12601.651 -12682.535 -12682.535 313.02743 313.02743 31662.58 31662.58 172.96759 172.96759 89000 -12596.353 -12596.353 -12677.756 -12677.756 315.03545 315.03545 31668.459 31668.459 437.1494 437.1494 Loop time of 8.3971 on 1 procs for 1000 steps with 2000 atoms Performance: 10.289 ns/day, 2.333 hours/ns, 119.089 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2505 | 8.2505 | 8.2505 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031766 | 0.031766 | 0.031766 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083119 | 0.083119 | 0.083119 | 0.0 | 0.99 Other | | 0.03169 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335564 ave 335564 max 335564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335564 Ave neighs/atom = 167.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.612351509937, Press = 0.0775549462981944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12596.353 -12596.353 -12677.756 -12677.756 315.03545 315.03545 31668.459 31668.459 437.1494 437.1494 90000 -12597.434 -12597.434 -12678.683 -12678.683 314.44305 314.44305 31692.218 31692.218 -1194.4908 -1194.4908 Loop time of 8.87996 on 1 procs for 1000 steps with 2000 atoms Performance: 9.730 ns/day, 2.467 hours/ns, 112.613 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6745 | 8.6745 | 8.6745 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091577 | 0.091577 | 0.091577 | 0.0 | 1.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10234 | 0.10234 | 0.10234 | 0.0 | 1.15 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335576 ave 335576 max 335576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335576 Ave neighs/atom = 167.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.597954486025, Press = 0.231016967912667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12597.434 -12597.434 -12678.683 -12678.683 314.44305 314.44305 31692.218 31692.218 -1194.4908 -1194.4908 91000 -12595.558 -12595.558 -12677.734 -12677.734 318.03288 318.03288 31661.147 31661.147 1188.3951 1188.3951 Loop time of 8.94054 on 1 procs for 1000 steps with 2000 atoms Performance: 9.664 ns/day, 2.483 hours/ns, 111.850 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6737 | 8.6737 | 8.6737 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072153 | 0.072153 | 0.072153 | 0.0 | 0.81 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 1.82 Other | | 0.03159 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334244 ave 334244 max 334244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334244 Ave neighs/atom = 167.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.60049025345, Press = 0.641332803710457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12595.558 -12595.558 -12677.734 -12677.734 318.03288 318.03288 31661.147 31661.147 1188.3951 1188.3951 92000 -12596.992 -12596.992 -12679.454 -12679.454 319.13562 319.13562 31650.335 31650.335 2288.8391 2288.8391 Loop time of 8.31005 on 1 procs for 1000 steps with 2000 atoms Performance: 10.397 ns/day, 2.308 hours/ns, 120.336 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0534 | 8.0534 | 8.0534 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031721 | 0.031721 | 0.031721 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.09 Other | | 0.05154 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335402 ave 335402 max 335402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335402 Ave neighs/atom = 167.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632291233124, Press = -0.105106204167836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12596.992 -12596.992 -12679.454 -12679.454 319.13562 319.13562 31650.335 31650.335 2288.8391 2288.8391 93000 -12596.135 -12596.135 -12679.564 -12679.564 322.87963 322.87963 31691.778 31691.778 -1660.9481 -1660.9481 Loop time of 6.42801 on 1 procs for 1000 steps with 2000 atoms Performance: 13.441 ns/day, 1.786 hours/ns, 155.569 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.282 | 6.282 | 6.282 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031432 | 0.031432 | 0.031432 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082055 | 0.082055 | 0.082055 | 0.0 | 1.28 Other | | 0.03252 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334630 ave 334630 max 334630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334630 Ave neighs/atom = 167.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.627814134175, Press = -0.547035459310706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12596.135 -12596.135 -12679.564 -12679.564 322.87963 322.87963 31691.778 31691.778 -1660.9481 -1660.9481 94000 -12598.44 -12598.44 -12680.354 -12680.354 317.01547 317.01547 31696.968 31696.968 -1967.7379 -1967.7379 Loop time of 8.17911 on 1 procs for 1000 steps with 2000 atoms Performance: 10.563 ns/day, 2.272 hours/ns, 122.263 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9512 | 7.9512 | 7.9512 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14407 | 0.14407 | 0.14407 | 0.0 | 1.76 Other | | 0.03187 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335394 ave 335394 max 335394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335394 Ave neighs/atom = 167.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.638949002426, Press = 0.320392630200814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12598.44 -12598.44 -12680.354 -12680.354 317.01547 317.01547 31696.968 31696.968 -1967.7379 -1967.7379 95000 -12597.454 -12597.454 -12679.767 -12679.767 318.56096 318.56096 31680.669 31680.669 -37.328458 -37.328458 Loop time of 9.5207 on 1 procs for 1000 steps with 2000 atoms Performance: 9.075 ns/day, 2.645 hours/ns, 105.034 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2343 | 9.2343 | 9.2343 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 1.72 Other | | 0.05149 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334672 ave 334672 max 334672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334672 Ave neighs/atom = 167.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.630554093177, Press = 0.276033051950427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12597.454 -12597.454 -12679.767 -12679.767 318.56096 318.56096 31680.669 31680.669 -37.328458 -37.328458 96000 -12599.62 -12599.62 -12680.047 -12680.047 311.26064 311.26064 31668.808 31668.808 308.07779 308.07779 Loop time of 9.53534 on 1 procs for 1000 steps with 2000 atoms Performance: 9.061 ns/day, 2.649 hours/ns, 104.873 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2994 | 9.2994 | 9.2994 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051285 | 0.051285 | 0.051285 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17314 | 0.17314 | 0.17314 | 0.0 | 1.82 Other | | 0.01149 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.636538732678, Press = -0.0281612774756619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12599.62 -12599.62 -12680.047 -12680.047 311.26064 311.26064 31668.808 31668.808 308.07779 308.07779 97000 -12595.239 -12595.239 -12676.87 -12676.87 315.92133 315.92133 31682.62 31682.62 -295.97247 -295.97247 Loop time of 9.62038 on 1 procs for 1000 steps with 2000 atoms Performance: 8.981 ns/day, 2.672 hours/ns, 103.946 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3745 | 9.3745 | 9.3745 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07159 | 0.07159 | 0.07159 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14282 | 0.14282 | 0.14282 | 0.0 | 1.48 Other | | 0.03142 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335082 ave 335082 max 335082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335082 Ave neighs/atom = 167.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.606312965556, Press = -0.331884744729694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12595.239 -12595.239 -12676.87 -12676.87 315.92133 315.92133 31682.62 31682.62 -295.97247 -295.97247 98000 -12595.494 -12595.494 -12675.788 -12675.788 310.74813 310.74813 31761.125 31761.125 -6676.1755 -6676.1755 Loop time of 9.61588 on 1 procs for 1000 steps with 2000 atoms Performance: 8.985 ns/day, 2.671 hours/ns, 103.995 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3395 | 9.3395 | 9.3395 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1736 | 0.1736 | 0.1736 | 0.0 | 1.81 Other | | 0.03139 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334710 ave 334710 max 334710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334710 Ave neighs/atom = 167.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.608326024069, Press = -0.0138928291031245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12595.494 -12595.494 -12675.788 -12675.788 310.74813 310.74813 31761.125 31761.125 -6676.1755 -6676.1755 99000 -12598.243 -12598.243 -12678.146 -12678.146 309.23146 309.23146 31685.111 31685.111 -844.17275 -844.17275 Loop time of 9.51854 on 1 procs for 1000 steps with 2000 atoms Performance: 9.077 ns/day, 2.644 hours/ns, 105.058 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3032 | 9.3032 | 9.3032 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071323 | 0.071323 | 0.071323 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1325 | 0.1325 | 0.1325 | 0.0 | 1.39 Other | | 0.01147 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333876 ave 333876 max 333876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333876 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.635858389299, Press = 1.04944059297295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12598.243 -12598.243 -12678.146 -12678.146 309.23146 309.23146 31685.111 31685.111 -844.17275 -844.17275 100000 -12595.137 -12595.137 -12678.144 -12678.144 321.24773 321.24773 31653.345 31653.345 2306.2511 2306.2511 Loop time of 8.89494 on 1 procs for 1000 steps with 2000 atoms Performance: 9.713 ns/day, 2.471 hours/ns, 112.423 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6888 | 8.6888 | 8.6888 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031203 | 0.031203 | 0.031203 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14345 | 0.14345 | 0.14345 | 0.0 | 1.61 Other | | 0.0315 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335104 ave 335104 max 335104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335104 Ave neighs/atom = 167.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.636507610878, Press = 0.416199946936743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12595.137 -12595.137 -12678.144 -12678.144 321.24773 321.24773 31653.345 31653.345 2306.2511 2306.2511 101000 -12597.062 -12597.062 -12677.703 -12677.703 312.08881 312.08881 31660.682 31660.682 1429.7017 1429.7017 Loop time of 9.39677 on 1 procs for 1000 steps with 2000 atoms Performance: 9.195 ns/day, 2.610 hours/ns, 106.420 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1506 | 9.1506 | 9.1506 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051166 | 0.051166 | 0.051166 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18355 | 0.18355 | 0.18355 | 0.0 | 1.95 Other | | 0.01138 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334592 ave 334592 max 334592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334592 Ave neighs/atom = 167.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.672116560138, Press = -0.0167327175742653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12597.062 -12597.062 -12677.703 -12677.703 312.08881 312.08881 31660.682 31660.682 1429.7017 1429.7017 102000 -12597.041 -12597.041 -12679.537 -12679.537 319.26863 319.26863 31686.292 31686.292 -1620.6106 -1620.6106 Loop time of 8.57996 on 1 procs for 1000 steps with 2000 atoms Performance: 10.070 ns/day, 2.383 hours/ns, 116.551 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2636 | 8.2636 | 8.2636 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071451 | 0.071451 | 0.071451 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23337 | 0.23337 | 0.23337 | 0.0 | 2.72 Other | | 0.01156 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335004 ave 335004 max 335004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335004 Ave neighs/atom = 167.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.663073204819, Press = -0.162606763036428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12597.041 -12597.041 -12679.537 -12679.537 319.26863 319.26863 31686.292 31686.292 -1620.6106 -1620.6106 103000 -12598.388 -12598.388 -12678.983 -12678.983 311.91207 311.91207 31696.231 31696.231 -1882.7099 -1882.7099 Loop time of 9.54354 on 1 procs for 1000 steps with 2000 atoms Performance: 9.053 ns/day, 2.651 hours/ns, 104.783 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3186 | 9.3186 | 9.3186 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18266 | 0.18266 | 0.18266 | 0.0 | 1.91 Other | | 0.01125 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335852 ave 335852 max 335852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335852 Ave neighs/atom = 167.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.642635941301, Press = 0.221895465329192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12598.388 -12598.388 -12678.983 -12678.983 311.91207 311.91207 31696.231 31696.231 -1882.7099 -1882.7099 104000 -12597.446 -12597.446 -12677.951 -12677.951 311.56258 311.56258 31667.072 31667.072 808.04952 808.04952 Loop time of 9.57417 on 1 procs for 1000 steps with 2000 atoms Performance: 9.024 ns/day, 2.659 hours/ns, 104.448 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3279 | 9.3279 | 9.3279 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071388 | 0.071388 | 0.071388 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14331 | 0.14331 | 0.14331 | 0.0 | 1.50 Other | | 0.03151 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334924 ave 334924 max 334924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334924 Ave neighs/atom = 167.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.631676610684, Press = 0.627586246656995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12597.446 -12597.446 -12677.951 -12677.951 311.56258 311.56258 31667.072 31667.072 808.04952 808.04952 105000 -12598.516 -12598.516 -12681.206 -12681.206 320.01622 320.01622 31640.026 31640.026 2584.6902 2584.6902 Loop time of 9.54093 on 1 procs for 1000 steps with 2000 atoms Performance: 9.056 ns/day, 2.650 hours/ns, 104.812 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2953 | 9.2953 | 9.2953 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18302 | 0.18302 | 0.18302 | 0.0 | 1.92 Other | | 0.01142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335122 ave 335122 max 335122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335122 Ave neighs/atom = 167.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.658066469218, Press = 0.186744842157055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12598.516 -12598.516 -12681.206 -12681.206 320.01622 320.01622 31640.026 31640.026 2584.6902 2584.6902 106000 -12595.626 -12595.626 -12676.704 -12676.704 313.78165 313.78165 31656.864 31656.864 1572.8779 1572.8779 Loop time of 9.56381 on 1 procs for 1000 steps with 2000 atoms Performance: 9.034 ns/day, 2.657 hours/ns, 104.561 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2796 | 9.2796 | 9.2796 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071268 | 0.071268 | 0.071268 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18118 | 0.18118 | 0.18118 | 0.0 | 1.89 Other | | 0.03172 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335330 ave 335330 max 335330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335330 Ave neighs/atom = 167.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.652848511108, Press = -0.519986220981136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12595.626 -12595.626 -12676.704 -12676.704 313.78165 313.78165 31656.864 31656.864 1572.8779 1572.8779 107000 -12601.424 -12601.424 -12679.435 -12679.435 301.90934 301.90934 31708.009 31708.009 -2948.6657 -2948.6657 Loop time of 8.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 9.865 ns/day, 2.433 hours/ns, 114.179 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5822 | 8.5822 | 8.5822 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13301 | 0.13301 | 0.13301 | 0.0 | 1.52 Other | | 0.01142 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335702 ave 335702 max 335702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335702 Ave neighs/atom = 167.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.62451667267, Press = -0.247249646646533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12601.424 -12601.424 -12679.435 -12679.435 301.90934 301.90934 31708.009 31708.009 -2948.6657 -2948.6657 108000 -12597.34 -12597.34 -12679.147 -12679.147 316.60045 316.60045 31682.172 31682.172 -1055.1814 -1055.1814 Loop time of 8.84591 on 1 procs for 1000 steps with 2000 atoms Performance: 9.767 ns/day, 2.457 hours/ns, 113.047 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6196 | 8.6196 | 8.6196 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05114 | 0.05114 | 0.05114 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 1.62 Other | | 0.03146 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334656 ave 334656 max 334656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334656 Ave neighs/atom = 167.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615754951861, Press = 0.356314840673751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12597.34 -12597.34 -12679.147 -12679.147 316.60045 316.60045 31682.172 31682.172 -1055.1814 -1055.1814 109000 -12597.136 -12597.136 -12677.859 -12677.859 312.40635 312.40635 31670.956 31670.956 384.57264 384.57264 Loop time of 8.81975 on 1 procs for 1000 steps with 2000 atoms Performance: 9.796 ns/day, 2.450 hours/ns, 113.382 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5341 | 8.5341 | 8.5341 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14289 | 0.14289 | 0.14289 | 0.0 | 1.62 Other | | 0.0315 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335692 ave 335692 max 335692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335692 Ave neighs/atom = 167.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.590668084894, Press = 0.440230111109961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12597.136 -12597.136 -12677.859 -12677.859 312.40635 312.40635 31670.956 31670.956 384.57264 384.57264 110000 -12600.916 -12600.916 -12680.721 -12680.721 308.85593 308.85593 31647.936 31647.936 1866.6158 1866.6158 Loop time of 8.87644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.734 ns/day, 2.466 hours/ns, 112.658 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.651 | 8.651 | 8.651 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05114 | 0.05114 | 0.05114 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 1.83 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335178 ave 335178 max 335178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335178 Ave neighs/atom = 167.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.587175925838, Press = 0.0817574771252724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12600.916 -12600.916 -12680.721 -12680.721 308.85593 308.85593 31647.936 31647.936 1866.6158 1866.6158 111000 -12597.202 -12597.202 -12677.501 -12677.501 310.76853 310.76853 31690.624 31690.624 -1460.1829 -1460.1829 Loop time of 9.21925 on 1 procs for 1000 steps with 2000 atoms Performance: 9.372 ns/day, 2.561 hours/ns, 108.469 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9626 | 8.9626 | 8.9626 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031583 | 0.031583 | 0.031583 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 1.88 Other | | 0.05157 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335416 ave 335416 max 335416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335416 Ave neighs/atom = 167.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.565343759116, Press = -0.406928536996456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12597.202 -12597.202 -12677.501 -12677.501 310.76853 310.76853 31690.624 31690.624 -1460.1829 -1460.1829 112000 -12601.26 -12601.26 -12680.684 -12680.684 307.38013 307.38013 31732.206 31732.206 -5241.353 -5241.353 Loop time of 9.22712 on 1 procs for 1000 steps with 2000 atoms Performance: 9.364 ns/day, 2.563 hours/ns, 108.376 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9605 | 8.9605 | 8.9605 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14363 | 0.14363 | 0.14363 | 0.0 | 1.56 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335544 ave 335544 max 335544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335544 Ave neighs/atom = 167.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.535911180075, Press = 0.273520245192765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12601.26 -12601.26 -12680.684 -12680.684 307.38013 307.38013 31732.206 31732.206 -5241.353 -5241.353 113000 -12598.893 -12598.893 -12681.194 -12681.194 318.51166 318.51166 31670.268 31670.268 -2.9892732 -2.9892732 Loop time of 8.83702 on 1 procs for 1000 steps with 2000 atoms Performance: 9.777 ns/day, 2.455 hours/ns, 113.160 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6705 | 8.6705 | 8.6705 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051347 | 0.051347 | 0.051347 | 0.0 | 0.58 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 1.17 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334744 ave 334744 max 334744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334744 Ave neighs/atom = 167.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.525520237906, Press = 0.407125731608388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12598.893 -12598.893 -12681.194 -12681.194 318.51166 318.51166 31670.268 31670.268 -2.9892732 -2.9892732 114000 -12592.826 -12592.826 -12677.102 -12677.102 326.15862 326.15862 31672.577 31672.577 519.9116 519.9116 Loop time of 7.67949 on 1 procs for 1000 steps with 2000 atoms Performance: 11.251 ns/day, 2.133 hours/ns, 130.217 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4747 | 7.4747 | 7.4747 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 2.11 Other | | 0.0113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335344 ave 335344 max 335344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335344 Ave neighs/atom = 167.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.537709009359, Press = 0.106878015747447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12592.826 -12592.826 -12677.102 -12677.102 326.15862 326.15862 31672.577 31672.577 519.9116 519.9116 115000 -12598.007 -12598.007 -12679.006 -12679.006 313.47221 313.47221 31681.692 31681.692 -785.29053 -785.29053 Loop time of 8.83492 on 1 procs for 1000 steps with 2000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.187 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6092 | 8.6092 | 8.6092 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07136 | 0.07136 | 0.07136 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14295 | 0.14295 | 0.14295 | 0.0 | 1.62 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335204 ave 335204 max 335204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335204 Ave neighs/atom = 167.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544714701789, Press = 0.0617079671197356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12598.007 -12598.007 -12679.006 -12679.006 313.47221 313.47221 31681.692 31681.692 -785.29053 -785.29053 116000 -12595.183 -12595.183 -12675.887 -12675.887 312.33372 312.33372 31698.673 31698.673 -1835.6438 -1835.6438 Loop time of 8.83489 on 1 procs for 1000 steps with 2000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.188 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6293 | 8.6293 | 8.6293 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071284 | 0.071284 | 0.071284 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10283 | 0.10283 | 0.10283 | 0.0 | 1.16 Other | | 0.03143 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335360 ave 335360 max 335360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335360 Ave neighs/atom = 167.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.556622919525, Press = 0.199193947968304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12595.183 -12595.183 -12675.887 -12675.887 312.33372 312.33372 31698.673 31698.673 -1835.6438 -1835.6438 117000 -12599.725 -12599.725 -12679.969 -12679.969 310.55245 310.55245 31662.836 31662.836 886.53563 886.53563 Loop time of 8.66675 on 1 procs for 1000 steps with 2000 atoms Performance: 9.969 ns/day, 2.407 hours/ns, 115.383 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4818 | 8.4818 | 8.4818 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 1.41 Other | | 0.03136 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335438 ave 335438 max 335438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335438 Ave neighs/atom = 167.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.556303174755, Press = 0.558101428762673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12599.725 -12599.725 -12679.969 -12679.969 310.55245 310.55245 31662.836 31662.836 886.53563 886.53563 118000 -12597.409 -12597.409 -12677.547 -12677.547 310.14281 310.14281 31640.432 31640.432 3223.6141 3223.6141 Loop time of 8.56941 on 1 procs for 1000 steps with 2000 atoms Performance: 10.082 ns/day, 2.380 hours/ns, 116.694 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2466 | 8.2466 | 8.2466 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11126 | 0.11126 | 0.11126 | 0.0 | 1.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20009 | 0.20009 | 0.20009 | 0.0 | 2.33 Other | | 0.0114 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335016 ave 335016 max 335016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335016 Ave neighs/atom = 167.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.555062813777, Press = 0.222172105090121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -12597.409 -12597.409 -12677.547 -12677.547 310.14281 310.14281 31640.432 31640.432 3223.6141 3223.6141 119000 -12599.517 -12599.517 -12681.116 -12681.116 315.79528 315.79528 31669.545 31669.545 -13.238554 -13.238554 Loop time of 6.03808 on 1 procs for 1000 steps with 2000 atoms Performance: 14.309 ns/day, 1.677 hours/ns, 165.616 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9135 | 5.9135 | 5.9135 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08241 | 0.08241 | 0.08241 | 0.0 | 1.36 Other | | 0.01127 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335048 ave 335048 max 335048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335048 Ave neighs/atom = 167.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.55295894949, Press = -0.185294192729459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -12599.517 -12599.517 -12681.116 -12681.116 315.79528 315.79528 31669.545 31669.545 -13.238554 -13.238554 120000 -12597.544 -12597.544 -12677.88 -12677.88 310.90936 310.90936 31732.411 31732.411 -4857.6441 -4857.6441 Loop time of 8.04936 on 1 procs for 1000 steps with 2000 atoms Performance: 10.734 ns/day, 2.236 hours/ns, 124.233 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8235 | 7.8235 | 7.8235 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071075 | 0.071075 | 0.071075 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14341 | 0.14341 | 0.14341 | 0.0 | 1.78 Other | | 0.01138 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335348 ave 335348 max 335348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335348 Ave neighs/atom = 167.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544745521761, Press = -0.163727642495795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -12597.544 -12597.544 -12677.88 -12677.88 310.90936 310.90936 31732.411 31732.411 -4857.6441 -4857.6441 121000 -12600.482 -12600.482 -12680.29 -12680.29 308.86383 308.86383 31701.165 31701.165 -2935.7611 -2935.7611 Loop time of 9.56597 on 1 procs for 1000 steps with 2000 atoms Performance: 9.032 ns/day, 2.657 hours/ns, 104.537 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3406 | 9.3406 | 9.3406 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031231 | 0.031231 | 0.031231 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18261 | 0.18261 | 0.18261 | 0.0 | 1.91 Other | | 0.01148 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334828 ave 334828 max 334828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334828 Ave neighs/atom = 167.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.512003568876, Press = 0.926853538312875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -12600.482 -12600.482 -12680.29 -12680.29 308.86383 308.86383 31701.165 31701.165 -2935.7611 -2935.7611 122000 -12596.406 -12596.406 -12678.577 -12678.577 318.01129 318.01129 31659.155 31659.155 1259.4836 1259.4836 Loop time of 8.55827 on 1 procs for 1000 steps with 2000 atoms Performance: 10.095 ns/day, 2.377 hours/ns, 116.846 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2923 | 8.2923 | 8.2923 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071808 | 0.071808 | 0.071808 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18273 | 0.18273 | 0.18273 | 0.0 | 2.14 Other | | 0.01141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335804 ave 335804 max 335804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335804 Ave neighs/atom = 167.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494090753161, Press = 0.418911847230971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -12596.406 -12596.406 -12678.577 -12678.577 318.01129 318.01129 31659.155 31659.155 1259.4836 1259.4836 123000 -12598.785 -12598.785 -12677.717 -12677.717 305.47296 305.47296 31654.289 31654.289 1825.4886 1825.4886 Loop time of 9.35785 on 1 procs for 1000 steps with 2000 atoms Performance: 9.233 ns/day, 2.599 hours/ns, 106.862 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1303 | 9.1303 | 9.1303 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.75 Other | | 0.03166 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335298 ave 335298 max 335298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335298 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481615344835, Press = 0.0644351026930993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -12598.785 -12598.785 -12677.717 -12677.717 305.47296 305.47296 31654.289 31654.289 1825.4886 1825.4886 124000 -12598.799 -12598.799 -12677.575 -12677.575 304.87077 304.87077 31663.592 31663.592 594.6024 594.6024 Loop time of 8.63058 on 1 procs for 1000 steps with 2000 atoms Performance: 10.011 ns/day, 2.397 hours/ns, 115.867 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3873 | 8.3873 | 8.3873 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091146 | 0.091146 | 0.091146 | 0.0 | 1.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1408 | 0.1408 | 0.1408 | 0.0 | 1.63 Other | | 0.01132 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335428 ave 335428 max 335428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335428 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.48072985244, Press = -0.247615379190782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -12598.799 -12598.799 -12677.575 -12677.575 304.87077 304.87077 31663.592 31663.592 594.6024 594.6024 125000 -12596.727 -12596.727 -12677.268 -12677.268 311.70311 311.70311 31719.597 31719.597 -4013.0319 -4013.0319 Loop time of 9.62987 on 1 procs for 1000 steps with 2000 atoms Performance: 8.972 ns/day, 2.675 hours/ns, 103.844 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3931 | 9.3931 | 9.3931 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062135 | 0.062135 | 0.062135 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16311 | 0.16311 | 0.16311 | 0.0 | 1.69 Other | | 0.01145 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335760 ave 335760 max 335760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335760 Ave neighs/atom = 167.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464284606919, Press = -0.0964549037321841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -12596.727 -12596.727 -12677.268 -12677.268 311.70311 311.70311 31719.597 31719.597 -4013.0319 -4013.0319 126000 -12600.519 -12600.519 -12680.038 -12680.038 307.74733 307.74733 31704.013 31704.013 -3125.8343 -3125.8343 Loop time of 9.08169 on 1 procs for 1000 steps with 2000 atoms Performance: 9.514 ns/day, 2.523 hours/ns, 110.112 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9139 | 8.9139 | 8.9139 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031764 | 0.031764 | 0.031764 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12439 | 0.12439 | 0.12439 | 0.0 | 1.37 Other | | 0.0116 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335510 ave 335510 max 335510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335510 Ave neighs/atom = 167.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.447700196741, Press = 0.518002286320958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -12600.519 -12600.519 -12680.038 -12680.038 307.74733 307.74733 31704.013 31704.013 -3125.8343 -3125.8343 127000 -12596.105 -12596.105 -12678.204 -12678.204 317.72969 317.72969 31664.418 31664.418 667.34696 667.34696 Loop time of 9.20395 on 1 procs for 1000 steps with 2000 atoms Performance: 9.387 ns/day, 2.557 hours/ns, 108.649 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9784 | 8.9784 | 8.9784 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05129 | 0.05129 | 0.05129 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 1.55 Other | | 0.03139 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335588 ave 335588 max 335588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335588 Ave neighs/atom = 167.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44048114477, Press = 0.4285883003983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -12596.105 -12596.105 -12678.204 -12678.204 317.72969 317.72969 31664.418 31664.418 667.34696 667.34696 128000 -12598.753 -12598.753 -12678.351 -12678.351 308.05193 308.05193 31661.105 31661.105 886.47632 886.47632 Loop time of 7.8816 on 1 procs for 1000 steps with 2000 atoms Performance: 10.962 ns/day, 2.189 hours/ns, 126.878 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6458 | 7.6458 | 7.6458 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061168 | 0.061168 | 0.061168 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 2.07 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335738 ave 335738 max 335738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335738 Ave neighs/atom = 167.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418127977617, Press = 0.209858800824859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -12598.753 -12598.753 -12678.351 -12678.351 308.05193 308.05193 31661.105 31661.105 886.47632 886.47632 129000 -12597.863 -12597.863 -12680.263 -12680.263 318.89694 318.89694 31673.451 31673.451 -288.71275 -288.71275 Loop time of 6.72554 on 1 procs for 1000 steps with 2000 atoms Performance: 12.847 ns/day, 1.868 hours/ns, 148.687 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5098 | 6.5098 | 6.5098 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091334 | 0.091334 | 0.091334 | 0.0 | 1.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 1.68 Other | | 0.01134 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335690 ave 335690 max 335690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335690 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410720656222, Press = -0.0666017945964297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -12597.863 -12597.863 -12680.263 -12680.263 318.89694 318.89694 31673.451 31673.451 -288.71275 -288.71275 130000 -12600.712 -12600.712 -12679.119 -12679.119 303.44283 303.44283 31685.629 31685.629 -1649.5641 -1649.5641 Loop time of 9.31165 on 1 procs for 1000 steps with 2000 atoms Performance: 9.279 ns/day, 2.587 hours/ns, 107.392 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.025 | 9.025 | 9.025 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 1.54 Other | | 0.0315 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335608 ave 335608 max 335608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335608 Ave neighs/atom = 167.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377089207951, Press = -0.0119688387649914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -12600.712 -12600.712 -12679.119 -12679.119 303.44283 303.44283 31685.629 31685.629 -1649.5641 -1649.5641 131000 -12597.09 -12597.09 -12678.231 -12678.231 314.02193 314.02193 31711.289 31711.289 -3618.8964 -3618.8964 Loop time of 8.76158 on 1 procs for 1000 steps with 2000 atoms Performance: 9.861 ns/day, 2.434 hours/ns, 114.135 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4963 | 8.4963 | 8.4963 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051119 | 0.051119 | 0.051119 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20282 | 0.20282 | 0.20282 | 0.0 | 2.31 Other | | 0.01135 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335880 ave 335880 max 335880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335880 Ave neighs/atom = 167.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374598863936, Press = 0.425367117036592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -12597.09 -12597.09 -12678.231 -12678.231 314.02193 314.02193 31711.289 31711.289 -3618.8964 -3618.8964 132000 -12593.862 -12593.862 -12678.376 -12678.376 327.07668 327.07668 31659.905 31659.905 1217.7669 1217.7669 Loop time of 8.49523 on 1 procs for 1000 steps with 2000 atoms Performance: 10.170 ns/day, 2.360 hours/ns, 117.713 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1853 | 8.1853 | 8.1853 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 1.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16349 | 0.16349 | 0.16349 | 0.0 | 1.92 Other | | 0.04526 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335776 ave 335776 max 335776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335776 Ave neighs/atom = 167.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385041574981, Press = 0.535373825629115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -12593.862 -12593.862 -12678.376 -12678.376 327.07668 327.07668 31659.905 31659.905 1217.7669 1217.7669 133000 -12598.512 -12598.512 -12679.787 -12679.787 314.53978 314.53978 31658.035 31658.035 1131.0916 1131.0916 Loop time of 9.60004 on 1 procs for 1000 steps with 2000 atoms Performance: 9.000 ns/day, 2.667 hours/ns, 104.166 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3766 | 9.3766 | 9.3766 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 1.88 Other | | 0.01143 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335630 ave 335630 max 335630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335630 Ave neighs/atom = 167.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402703679964, Press = 0.119745937835496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -12598.512 -12598.512 -12679.787 -12679.787 314.53978 314.53978 31658.035 31658.035 1131.0916 1131.0916 134000 -12596.434 -12596.434 -12677.742 -12677.742 314.66758 314.66758 31685.09 31685.09 -996.69448 -996.69448 Loop time of 8.55438 on 1 procs for 1000 steps with 2000 atoms Performance: 10.100 ns/day, 2.376 hours/ns, 116.899 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.348 | 8.348 | 8.348 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051354 | 0.051354 | 0.051354 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.44 Other | | 0.03147 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335570 ave 335570 max 335570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335570 Ave neighs/atom = 167.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410549183766, Press = 0.0719245171983693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -12596.434 -12596.434 -12677.742 -12677.742 314.66758 314.66758 31685.09 31685.09 -996.69448 -996.69448 135000 -12599.934 -12599.934 -12678.881 -12678.881 305.53233 305.53233 31703.225 31703.225 -2929.6251 -2929.6251 Loop time of 8.27299 on 1 procs for 1000 steps with 2000 atoms Performance: 10.444 ns/day, 2.298 hours/ns, 120.875 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0475 | 8.0475 | 8.0475 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031247 | 0.031247 | 0.031247 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16285 | 0.16285 | 0.16285 | 0.0 | 1.97 Other | | 0.03139 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335558 ave 335558 max 335558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335558 Ave neighs/atom = 167.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.412794854735, Press = 0.445322357835484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -12599.934 -12599.934 -12678.881 -12678.881 305.53233 305.53233 31703.225 31703.225 -2929.6251 -2929.6251 136000 -12596.728 -12596.728 -12678.377 -12678.377 315.98979 315.98979 31649.342 31649.342 2274.7651 2274.7651 Loop time of 8.23931 on 1 procs for 1000 steps with 2000 atoms Performance: 10.486 ns/day, 2.289 hours/ns, 121.369 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.093 | 8.093 | 8.093 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051688 | 0.051688 | 0.051688 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083196 | 0.083196 | 0.083196 | 0.0 | 1.01 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335690 ave 335690 max 335690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335690 Ave neighs/atom = 167.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402340190848, Press = 0.755809611563677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -12596.728 -12596.728 -12678.377 -12678.377 315.98979 315.98979 31649.342 31649.342 2274.7651 2274.7651 137000 -12597.649 -12597.649 -12679.83 -12679.83 318.05094 318.05094 31643.217 31643.217 2291.8227 2291.8227 Loop time of 7.74029 on 1 procs for 1000 steps with 2000 atoms Performance: 11.162 ns/day, 2.150 hours/ns, 129.194 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4746 | 7.4746 | 7.4746 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071365 | 0.071365 | 0.071365 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16289 | 0.16289 | 0.16289 | 0.0 | 2.10 Other | | 0.03136 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335300 ave 335300 max 335300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335300 Ave neighs/atom = 167.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.391979536377, Press = 0.147996103067083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -12597.649 -12597.649 -12679.83 -12679.83 318.05094 318.05094 31643.217 31643.217 2291.8227 2291.8227 138000 -12592.251 -12592.251 -12675.692 -12675.692 322.92522 322.92522 31687.092 31687.092 -1115.898 -1115.898 Loop time of 10.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 8.512 ns/day, 2.819 hours/ns, 98.524 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9093 | 9.9093 | 9.9093 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052587 | 0.052587 | 0.052587 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17616 | 0.17616 | 0.17616 | 0.0 | 1.74 Other | | 0.01181 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335620 ave 335620 max 335620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335620 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393147770294, Press = -0.217225692311846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -12592.251 -12592.251 -12675.692 -12675.692 322.92522 322.92522 31687.092 31687.092 -1115.898 -1115.898 139000 -12599.277 -12599.277 -12679.797 -12679.797 311.6174 311.6174 31703.91 31703.91 -2877.0081 -2877.0081 Loop time of 10.7131 on 1 procs for 1000 steps with 2000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.344 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.394 | 10.394 | 10.394 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052148 | 0.052148 | 0.052148 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2554 | 0.2554 | 0.2554 | 0.0 | 2.38 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335742 ave 335742 max 335742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335742 Ave neighs/atom = 167.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404952180732, Press = 0.238950575458481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -12599.277 -12599.277 -12679.797 -12679.797 311.6174 311.6174 31703.91 31703.91 -2877.0081 -2877.0081 140000 -12595.454 -12595.454 -12676.778 -12676.778 314.73348 314.73348 31654.797 31654.797 1664.3561 1664.3561 Loop time of 10.5908 on 1 procs for 1000 steps with 2000 atoms Performance: 8.158 ns/day, 2.942 hours/ns, 94.422 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051493 | 0.051493 | 0.051493 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19285 | 0.19285 | 0.19285 | 0.0 | 1.82 Other | | 0.01155 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335314 ave 335314 max 335314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335314 Ave neighs/atom = 167.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41152619767, Press = 0.665533455684518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -12595.454 -12595.454 -12676.778 -12676.778 314.73348 314.73348 31654.797 31654.797 1664.3561 1664.3561 141000 -12599.776 -12599.776 -12680.782 -12680.782 313.50178 313.50178 31643.025 31643.025 2017.3256 2017.3256 Loop time of 10.53 on 1 procs for 1000 steps with 2000 atoms Performance: 8.205 ns/day, 2.925 hours/ns, 94.966 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081862 | 0.081862 | 0.081862 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20554 | 0.20554 | 0.20554 | 0.0 | 1.95 Other | | 0.01179 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335620 ave 335620 max 335620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335620 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424294988626, Press = -0.000745372702165236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -12599.776 -12599.776 -12680.782 -12680.782 313.50178 313.50178 31643.025 31643.025 2017.3256 2017.3256 142000 -12599.582 -12599.582 -12679.949 -12679.949 311.02723 311.02723 31685.422 31685.422 -1249.8189 -1249.8189 Loop time of 10.1734 on 1 procs for 1000 steps with 2000 atoms Performance: 8.493 ns/day, 2.826 hours/ns, 98.296 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8638 | 9.8638 | 9.8638 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051922 | 0.051922 | 0.051922 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24594 | 0.24594 | 0.24594 | 0.0 | 2.42 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335858 ave 335858 max 335858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335858 Ave neighs/atom = 167.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423202828341, Press = 0.00569125003861827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -12599.582 -12599.582 -12679.949 -12679.949 311.02723 311.02723 31685.422 31685.422 -1249.8189 -1249.8189 143000 -12599.161 -12599.161 -12677.926 -12677.926 304.82715 304.82715 31670.272 31670.272 233.16681 233.16681 Loop time of 9.30483 on 1 procs for 1000 steps with 2000 atoms Performance: 9.285 ns/day, 2.585 hours/ns, 107.471 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1348 | 9.1348 | 9.1348 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052192 | 0.052192 | 0.052192 | 0.0 | 0.56 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.10592 | 0.10592 | 0.10592 | 0.0 | 1.14 Other | | 0.0119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424597131639, Press = 0.153739934780896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -12599.161 -12599.161 -12677.926 -12677.926 304.82715 304.82715 31670.272 31670.272 233.16681 233.16681 144000 -12598.169 -12598.169 -12678.275 -12678.275 310.02087 310.02087 31669.454 31669.454 68.085554 68.085554 Loop time of 10.1892 on 1 procs for 1000 steps with 2000 atoms Performance: 8.480 ns/day, 2.830 hours/ns, 98.144 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9803 | 9.9803 | 9.9803 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14528 | 0.14528 | 0.14528 | 0.0 | 1.43 Other | | 0.03175 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335366 ave 335366 max 335366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335366 Ave neighs/atom = 167.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.400426412549, Press = 0.110942405933673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -12598.169 -12598.169 -12678.275 -12678.275 310.02087 310.02087 31669.454 31669.454 68.085554 68.085554 145000 -12598.387 -12598.387 -12678.583 -12678.583 310.36762 310.36762 31673.016 31673.016 -267.05367 -267.05367 Loop time of 10.6197 on 1 procs for 1000 steps with 2000 atoms Performance: 8.136 ns/day, 2.950 hours/ns, 94.165 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031814 | 0.031814 | 0.031814 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23612 | 0.23612 | 0.23612 | 0.0 | 2.22 Other | | 0.01213 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399652808138, Press = -0.0364338840621032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -12598.387 -12598.387 -12678.583 -12678.583 310.36762 310.36762 31673.016 31673.016 -267.05367 -267.05367 146000 -12595.814 -12595.814 -12678.033 -12678.033 318.19503 318.19503 31711.386 31711.386 -3221.2433 -3221.2433 Loop time of 9.51935 on 1 procs for 1000 steps with 2000 atoms Performance: 9.076 ns/day, 2.644 hours/ns, 105.049 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1705 | 9.1705 | 9.1705 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071868 | 0.071868 | 0.071868 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 2.78 Other | | 0.01184 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335676 ave 335676 max 335676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335676 Ave neighs/atom = 167.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.38131213878, Press = -0.0297365136129856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -12595.814 -12595.814 -12678.033 -12678.033 318.19503 318.19503 31711.386 31711.386 -3221.2433 -3221.2433 147000 -12599.159 -12599.159 -12680.415 -12680.415 314.47 314.47 31682.757 31682.757 -1489.206 -1489.206 Loop time of 9.63204 on 1 procs for 1000 steps with 2000 atoms Performance: 8.970 ns/day, 2.676 hours/ns, 103.820 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3798 | 9.3798 | 9.3798 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072108 | 0.072108 | 0.072108 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 1.75 Other | | 0.0119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335384 ave 335384 max 335384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335384 Ave neighs/atom = 167.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382646656645, Press = 0.431909777413438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -12599.159 -12599.159 -12680.415 -12680.415 314.47 314.47 31682.757 31682.757 -1489.206 -1489.206 148000 -12596.492 -12596.492 -12676.339 -12676.339 309.01567 309.01567 31653.619 31653.619 2150.5769 2150.5769 Loop time of 10.3221 on 1 procs for 1000 steps with 2000 atoms Performance: 8.370 ns/day, 2.867 hours/ns, 96.880 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.132 | 10.132 | 10.132 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052087 | 0.052087 | 0.052087 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10611 | 0.10611 | 0.10611 | 0.0 | 1.03 Other | | 0.03201 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335848 ave 335848 max 335848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335848 Ave neighs/atom = 167.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382298182614, Press = 0.424675717404198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -12596.492 -12596.492 -12676.339 -12676.339 309.01567 309.01567 31653.619 31653.619 2150.5769 2150.5769 149000 -12596.378 -12596.378 -12677.319 -12677.319 313.25106 313.25106 31651.334 31651.334 2360.3522 2360.3522 Loop time of 9.96918 on 1 procs for 1000 steps with 2000 atoms Performance: 8.667 ns/day, 2.769 hours/ns, 100.309 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7101 | 9.7101 | 9.7101 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10224 | 0.10224 | 0.10224 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12494 | 0.12494 | 0.12494 | 0.0 | 1.25 Other | | 0.03187 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335162 ave 335162 max 335162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335162 Ave neighs/atom = 167.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366141247675, Press = -0.0228540327421058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -12596.378 -12596.378 -12677.319 -12677.319 313.25106 313.25106 31651.334 31651.334 2360.3522 2360.3522 150000 -12600.316 -12600.316 -12680.793 -12680.793 311.45454 311.45454 31673.614 31673.614 -571.06428 -571.06428 Loop time of 10.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 8.141 ns/day, 2.948 hours/ns, 94.229 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052513 | 0.052513 | 0.052513 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17608 | 0.17608 | 0.17608 | 0.0 | 1.66 Other | | 0.03198 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335024 ave 335024 max 335024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335024 Ave neighs/atom = 167.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353366554902, Press = -0.120069694183216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -12600.316 -12600.316 -12680.793 -12680.793 311.45454 311.45454 31673.614 31673.614 -571.06428 -571.06428 151000 -12596.074 -12596.074 -12679.047 -12679.047 321.1106 321.1106 31690.685 31690.685 -1642.2602 -1642.2602 Loop time of 10.7043 on 1 procs for 1000 steps with 2000 atoms Performance: 8.072 ns/day, 2.973 hours/ns, 93.420 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08213 | 0.08213 | 0.08213 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18675 | 0.18675 | 0.18675 | 0.0 | 1.74 Other | | 0.05186 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335674 ave 335674 max 335674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335674 Ave neighs/atom = 167.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31673.367560911 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0