# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000302076 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 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 -7203.0721 -7203.0721 -7283.9872 -7283.9872 313.15 313.15 24326.977 24326.977 3552.7096 3552.7096 1000 -7121.8632 -7121.8632 -7202.7503 -7202.7503 313.04133 313.04133 24577.137 24577.137 -2365.4444 -2365.4444 Loop time of 6.60443 on 1 procs for 1000 steps with 2000 atoms Performance: 13.082 ns/day, 1.835 hours/ns, 151.414 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4067 | 6.4067 | 6.4067 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031198 | 0.031198 | 0.031198 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15527 | 0.15527 | 0.15527 | 0.0 | 2.35 Other | | 0.01127 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7121.8632 -7121.8632 -7202.7503 -7202.7503 313.04133 313.04133 24577.137 24577.137 -2365.4444 -2365.4444 2000 -7119.2122 -7119.2122 -7201.5791 -7201.5791 318.76837 318.76837 24560.759 24560.759 -772.43226 -772.43226 Loop time of 8.47815 on 1 procs for 1000 steps with 2000 atoms Performance: 10.191 ns/day, 2.355 hours/ns, 117.950 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1999 | 8.1999 | 8.1999 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051202 | 0.051202 | 0.051202 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17566 | 0.17566 | 0.17566 | 0.0 | 2.07 Other | | 0.05131 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7119.2122 -7119.2122 -7201.5791 -7201.5791 318.76837 318.76837 24560.759 24560.759 -772.43226 -772.43226 3000 -7123.7702 -7123.7702 -7203.4013 -7203.4013 308.1805 308.1805 24528.164 24528.164 1304.4417 1304.4417 Loop time of 7.27264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.880 ns/day, 2.020 hours/ns, 137.502 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1141 | 7.1141 | 7.1141 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05096 | 0.05096 | 0.05096 | 0.0 | 0.70 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.096322 | 0.096322 | 0.096322 | 0.0 | 1.32 Other | | 0.01124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339866 ave 339866 max 339866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339866 Ave neighs/atom = 169.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7123.7702 -7123.7702 -7203.4013 -7203.4013 308.1805 308.1805 24528.164 24528.164 1304.4417 1304.4417 4000 -7118.411 -7118.411 -7199.4252 -7199.4252 313.53333 313.53333 24569.584 24569.584 -1198.0175 -1198.0175 Loop time of 8.06149 on 1 procs for 1000 steps with 2000 atoms Performance: 10.718 ns/day, 2.239 hours/ns, 124.047 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9199 | 7.9199 | 7.9199 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052048 | 0.052048 | 0.052048 | 0.0 | 0.65 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.077823 | 0.077823 | 0.077823 | 0.0 | 0.97 Other | | 0.01171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340104 ave 340104 max 340104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340104 Ave neighs/atom = 170.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7118.411 -7118.411 -7199.4252 -7199.4252 313.53333 313.53333 24569.584 24569.584 -1198.0175 -1198.0175 5000 -7122.8854 -7122.8854 -7205.0631 -7205.0631 318.03623 318.03623 24538.096 24538.096 383.89303 383.89303 Loop time of 6.67648 on 1 procs for 1000 steps with 2000 atoms Performance: 12.941 ns/day, 1.855 hours/ns, 149.780 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5008 | 6.5008 | 6.5008 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07154 | 0.07154 | 0.07154 | 0.0 | 1.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.092597 | 0.092597 | 0.092597 | 0.0 | 1.39 Other | | 0.01152 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.054532924224, Press = -423.139294397434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7122.8854 -7122.8854 -7205.0631 -7205.0631 318.03623 318.03623 24538.096 24538.096 383.89303 383.89303 6000 -7120.8965 -7120.8965 -7203.0417 -7203.0417 317.91031 317.91031 24530.26 24530.26 1314.6165 1314.6165 Loop time of 7.11639 on 1 procs for 1000 steps with 2000 atoms Performance: 12.141 ns/day, 1.977 hours/ns, 140.521 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.973 | 6.973 | 6.973 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05147 | 0.05147 | 0.05147 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079919 | 0.079919 | 0.079919 | 0.0 | 1.12 Other | | 0.01201 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339812 ave 339812 max 339812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339812 Ave neighs/atom = 169.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.340595608527, Press = 20.4383840670219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7120.8965 -7120.8965 -7203.0417 -7203.0417 317.91031 317.91031 24530.26 24530.26 1314.6165 1314.6165 7000 -7123.1174 -7123.1174 -7202.7194 -7202.7194 308.06804 308.06804 24607.839 24607.839 -4709.7932 -4709.7932 Loop time of 6.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 13.556 ns/day, 1.770 hours/ns, 156.900 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2348 | 6.2348 | 6.2348 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.097099 | 0.097099 | 0.097099 | 0.0 | 1.52 Other | | 0.01116 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340016 ave 340016 max 340016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340016 Ave neighs/atom = 170.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.161572329009, Press = -18.4979137885498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7123.1174 -7123.1174 -7202.7194 -7202.7194 308.06804 308.06804 24607.839 24607.839 -4709.7932 -4709.7932 8000 -7121.2719 -7121.2719 -7201.3402 -7201.3402 309.87259 309.87259 24523.662 24523.662 1982.2639 1982.2639 Loop time of 6.31313 on 1 procs for 1000 steps with 2000 atoms Performance: 13.686 ns/day, 1.754 hours/ns, 158.400 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.132 | 6.132 | 6.132 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050977 | 0.050977 | 0.050977 | 0.0 | 0.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.098836 | 0.098836 | 0.098836 | 0.0 | 1.57 Other | | 0.03132 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339434 ave 339434 max 339434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339434 Ave neighs/atom = 169.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.72053231409, Press = -26.2818776365389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7121.2719 -7121.2719 -7201.3402 -7201.3402 309.87259 309.87259 24523.662 24523.662 1982.2639 1982.2639 9000 -7116.6758 -7116.6758 -7199.2038 -7199.2038 319.39203 319.39203 24548.053 24548.053 580.86139 580.86139 Loop time of 6.89449 on 1 procs for 1000 steps with 2000 atoms Performance: 12.532 ns/day, 1.915 hours/ns, 145.043 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7318 | 6.7318 | 6.7318 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11983 | 0.11983 | 0.11983 | 0.0 | 1.74 Other | | 0.01145 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.321801332808, Press = 5.82951056865074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7116.6758 -7116.6758 -7199.2038 -7199.2038 319.39203 319.39203 24548.053 24548.053 580.86139 580.86139 10000 -7123.212 -7123.212 -7204.2593 -7204.2593 313.66147 313.66147 24557.863 24557.863 -1090.3923 -1090.3923 Loop time of 7.20428 on 1 procs for 1000 steps with 2000 atoms Performance: 11.993 ns/day, 2.001 hours/ns, 138.806 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9421 | 6.9421 | 6.9421 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071428 | 0.071428 | 0.071428 | 0.0 | 0.99 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15937 | 0.15937 | 0.15937 | 0.0 | 2.21 Other | | 0.03137 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339920 ave 339920 max 339920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339920 Ave neighs/atom = 169.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652760385444, Press = -4.86122002960153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7123.212 -7123.212 -7204.2593 -7204.2593 313.66147 313.66147 24557.863 24557.863 -1090.3923 -1090.3923 11000 -7118.439 -7118.439 -7199.8197 -7199.8197 314.95156 314.95156 24545.839 24545.839 608.33633 608.33633 Loop time of 7.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 12.058 ns/day, 1.990 hours/ns, 139.563 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9997 | 6.9997 | 6.9997 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031945 | 0.031945 | 0.031945 | 0.0 | 0.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10179 | 0.10179 | 0.10179 | 0.0 | 1.42 Other | | 0.03177 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339770 ave 339770 max 339770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339770 Ave neighs/atom = 169.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909457072677, Press = -7.28354083670154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7118.439 -7118.439 -7199.8197 -7199.8197 314.95156 314.95156 24545.839 24545.839 608.33633 608.33633 12000 -7121.6423 -7121.6423 -7200.902 -7200.902 306.74307 306.74307 24536.679 24536.679 1030.8882 1030.8882 Loop time of 7.93816 on 1 procs for 1000 steps with 2000 atoms Performance: 10.884 ns/day, 2.205 hours/ns, 125.974 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7064 | 7.7064 | 7.7064 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051171 | 0.051171 | 0.051171 | 0.0 | 0.64 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 1.88 Other | | 0.03136 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340032 ave 340032 max 340032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340032 Ave neighs/atom = 170.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380685928878, Press = 2.74980211462584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7121.6423 -7121.6423 -7200.902 -7200.902 306.74307 306.74307 24536.679 24536.679 1030.8882 1030.8882 13000 -7116.8156 -7116.8156 -7199.675 -7199.675 320.67449 320.67449 24597.07 24597.07 -3258.1851 -3258.1851 Loop time of 7.20929 on 1 procs for 1000 steps with 2000 atoms Performance: 11.985 ns/day, 2.003 hours/ns, 138.710 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0076 | 7.0076 | 7.0076 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11878 | 0.11878 | 0.11878 | 0.0 | 1.65 Other | | 0.03146 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340126 ave 340126 max 340126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340126 Ave neighs/atom = 170.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.611749407322, Press = -5.16052634483786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7116.8156 -7116.8156 -7199.675 -7199.675 320.67449 320.67449 24597.07 24597.07 -3258.1851 -3258.1851 14000 -7120.4704 -7120.4704 -7201.8895 -7201.8895 315.1005 315.1005 24527.856 24527.856 1618.0243 1618.0243 Loop time of 7.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 11.940 ns/day, 2.010 hours/ns, 138.192 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0558 | 7.0558 | 7.0558 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13856 | 0.13856 | 0.13856 | 0.0 | 1.91 Other | | 0.01112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339558 ave 339558 max 339558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339558 Ave neighs/atom = 169.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.670456840929, Press = -8.21176393628094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7120.4704 -7120.4704 -7201.8895 -7201.8895 315.1005 315.1005 24527.856 24527.856 1618.0243 1618.0243 15000 -7125.8453 -7125.8453 -7203.8751 -7203.8751 301.98373 301.98373 24526.683 24526.683 1224.6596 1224.6596 Loop time of 7.56962 on 1 procs for 1000 steps with 2000 atoms Performance: 11.414 ns/day, 2.103 hours/ns, 132.107 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3637 | 7.3637 | 7.3637 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032064 | 0.032064 | 0.032064 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 2.14 Other | | 0.01194 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339964 ave 339964 max 339964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339964 Ave neighs/atom = 169.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513150711034, Press = 2.72952768266621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7125.8453 -7125.8453 -7203.8751 -7203.8751 301.98373 301.98373 24526.683 24526.683 1224.6596 1224.6596 16000 -7119.4586 -7119.4586 -7202.9064 -7202.9064 322.95131 322.95131 24569.463 24569.463 -1663.0055 -1663.0055 Loop time of 6.12496 on 1 procs for 1000 steps with 2000 atoms Performance: 14.106 ns/day, 1.701 hours/ns, 163.266 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9834 | 5.9834 | 5.9834 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.098143 | 0.098143 | 0.098143 | 0.0 | 1.60 Other | | 0.01121 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339766 ave 339766 max 339766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339766 Ave neighs/atom = 169.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.363038824308, Press = -3.77317093992578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7119.4586 -7119.4586 -7202.9064 -7202.9064 322.95131 322.95131 24569.463 24569.463 -1663.0055 -1663.0055 17000 -7125.3135 -7125.3135 -7202.7105 -7202.7105 299.53431 299.53431 24517.89 24517.89 2116.9939 2116.9939 Loop time of 7.86984 on 1 procs for 1000 steps with 2000 atoms Performance: 10.979 ns/day, 2.186 hours/ns, 127.067 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6871 | 7.6871 | 7.6871 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051471 | 0.051471 | 0.051471 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 1.52 Other | | 0.0115 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339650 ave 339650 max 339650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339650 Ave neighs/atom = 169.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.188358945198, Press = -6.45432609229647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7125.3135 -7125.3135 -7202.7105 -7202.7105 299.53431 299.53431 24517.89 24517.89 2116.9939 2116.9939 18000 -7119.3276 -7119.3276 -7201.1044 -7201.1044 316.48461 316.48461 24531.684 24531.684 1514.4586 1514.4586 Loop time of 6.94254 on 1 procs for 1000 steps with 2000 atoms Performance: 12.445 ns/day, 1.928 hours/ns, 144.039 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7621 | 6.7621 | 6.7621 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 1.99 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339958 ave 339958 max 339958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339958 Ave neighs/atom = 169.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021723592667, Press = 7.54260599996532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7119.3276 -7119.3276 -7201.1044 -7201.1044 316.48461 316.48461 24531.684 24531.684 1514.4586 1514.4586 19000 -7121.5958 -7121.5958 -7203.6062 -7203.6062 317.38863 317.38863 24584.063 24584.063 -2900.7726 -2900.7726 Loop time of 7.27729 on 1 procs for 1000 steps with 2000 atoms Performance: 11.873 ns/day, 2.021 hours/ns, 137.414 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1351 | 7.1351 | 7.1351 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.0994 | 0.0994 | 0.0994 | 0.0 | 1.37 Other | | 0.01145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340022 ave 340022 max 340022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340022 Ave neighs/atom = 170.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.074922156183, Press = -2.93003375071931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7121.5958 -7121.5958 -7203.6062 -7203.6062 317.38863 317.38863 24584.063 24584.063 -2900.7726 -2900.7726 20000 -7119.5098 -7119.5098 -7199.8615 -7199.8615 310.96942 310.96942 24533.643 24533.643 1466.7495 1466.7495 Loop time of 7.08744 on 1 procs for 1000 steps with 2000 atoms Performance: 12.191 ns/day, 1.969 hours/ns, 141.095 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8949 | 6.8949 | 6.8949 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061342 | 0.061342 | 0.061342 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11998 | 0.11998 | 0.11998 | 0.0 | 1.69 Other | | 0.01121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339654 ave 339654 max 339654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339654 Ave neighs/atom = 169.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.26682043439, Press = -2.25764754390084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7119.5098 -7119.5098 -7199.8615 -7199.8615 310.96942 310.96942 24533.643 24533.643 1466.7495 1466.7495 21000 -7122.5781 -7122.5781 -7203.4734 -7203.4734 313.07322 313.07322 24550.136 24550.136 -315.89088 -315.89088 Loop time of 7.39484 on 1 procs for 1000 steps with 2000 atoms Performance: 11.684 ns/day, 2.054 hours/ns, 135.229 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2246 | 7.2246 | 7.2246 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040775 | 0.040775 | 0.040775 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11832 | 0.11832 | 0.11832 | 0.0 | 1.60 Other | | 0.01117 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339992 ave 339992 max 339992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339992 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312816961202, Press = 1.25147864832079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7122.5781 -7122.5781 -7203.4734 -7203.4734 313.07322 313.07322 24550.136 24550.136 -315.89088 -315.89088 22000 -7116.9865 -7116.9865 -7199.7492 -7199.7492 320.30003 320.30003 24576.61 24576.61 -1680.7035 -1680.7035 Loop time of 6.24112 on 1 procs for 1000 steps with 2000 atoms Performance: 13.844 ns/day, 1.734 hours/ns, 160.228 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0829 | 6.0829 | 6.0829 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050467 | 0.050467 | 0.050467 | 0.0 | 0.81 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.096746 | 0.096746 | 0.096746 | 0.0 | 1.55 Other | | 0.01092 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339846 ave 339846 max 339846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339846 Ave neighs/atom = 169.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415107519502, Press = -3.05023588563992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7116.9865 -7116.9865 -7199.7492 -7199.7492 320.30003 320.30003 24576.61 24576.61 -1680.7035 -1680.7035 23000 -7121.1416 -7121.1416 -7203.4386 -7203.4386 318.49781 318.49781 24482.144 24482.144 4941.1087 4941.1087 Loop time of 8.23515 on 1 procs for 1000 steps with 2000 atoms Performance: 10.492 ns/day, 2.288 hours/ns, 121.431 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.011 | 8.011 | 8.011 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 0.63 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 1.96 Other | | 0.01155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339810 ave 339810 max 339810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339810 Ave neighs/atom = 169.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.516474951826, Press = -2.41855599990614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7121.1416 -7121.1416 -7203.4386 -7203.4386 318.49781 318.49781 24482.144 24482.144 4941.1087 4941.1087 24000 -7119.358 -7119.358 -7203.0911 -7203.0911 324.05538 324.05538 24564.641 24564.641 -1245.6542 -1245.6542 Loop time of 7.44272 on 1 procs for 1000 steps with 2000 atoms Performance: 11.609 ns/day, 2.067 hours/ns, 134.359 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2071 | 7.2071 | 7.2071 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085413 | 0.085413 | 0.085413 | 0.0 | 1.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.86 Other | | 0.01178 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340192 ave 340192 max 340192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340192 Ave neighs/atom = 170.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.479457757972, Press = 2.52647286016157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7119.358 -7119.358 -7203.0911 -7203.0911 324.05538 324.05538 24564.641 24564.641 -1245.6542 -1245.6542 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 Loop time of 7.88505 on 1 procs for 1000 steps with 2000 atoms Performance: 10.957 ns/day, 2.190 hours/ns, 126.822 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.621 | 7.621 | 7.621 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15122 | 0.15122 | 0.15122 | 0.0 | 1.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10118 | 0.10118 | 0.10118 | 0.0 | 1.28 Other | | 0.01159 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330530245979, Press = -2.85977614392329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 Loop time of 7.24471 on 1 procs for 1000 steps with 2000 atoms Performance: 11.926 ns/day, 2.012 hours/ns, 138.032 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0514 | 7.0514 | 7.0514 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04194 | 0.04194 | 0.04194 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13965 | 0.13965 | 0.13965 | 0.0 | 1.93 Other | | 0.01165 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.279852298339, Press = -1.55307674997604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 Loop time of 7.47407 on 1 procs for 1000 steps with 2000 atoms Performance: 11.560 ns/day, 2.076 hours/ns, 133.796 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2735 | 7.2735 | 7.2735 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13838 | 0.13838 | 0.13838 | 0.0 | 1.85 Other | | 0.01131 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340030 ave 340030 max 340030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340030 Ave neighs/atom = 170.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267988258669, Press = 1.39966014921036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 Loop time of 7.99821 on 1 procs for 1000 steps with 2000 atoms Performance: 10.802 ns/day, 2.222 hours/ns, 125.028 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8147 | 7.8147 | 7.8147 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.90 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10017 | 0.10017 | 0.10017 | 0.0 | 1.25 Other | | 0.01153 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.307680431884, Press = -1.78472748449207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 Loop time of 7.63266 on 1 procs for 1000 steps with 2000 atoms Performance: 11.320 ns/day, 2.120 hours/ns, 131.016 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4502 | 7.4502 | 7.4502 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051419 | 0.051419 | 0.051419 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.099678 | 0.099678 | 0.099678 | 0.0 | 1.31 Other | | 0.03137 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339616 ave 339616 max 339616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339616 Ave neighs/atom = 169.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.241546030897, Press = -1.10366496167981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 Loop time of 7.56706 on 1 procs for 1000 steps with 2000 atoms Performance: 11.418 ns/day, 2.102 hours/ns, 132.152 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2624 | 7.2624 | 7.2624 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08946 | 0.08946 | 0.08946 | 0.0 | 1.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 2.16 Other | | 0.05146 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339974 ave 339974 max 339974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339974 Ave neighs/atom = 169.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199594995179, Press = 0.955484861493056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 31000 -7122.2736 -7122.2736 -7203.152 -7203.152 313.00774 313.00774 24572.521 24572.521 -2025.2244 -2025.2244 Loop time of 6.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 13.044 ns/day, 1.840 hours/ns, 150.968 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4642 | 6.4642 | 6.4642 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050928 | 0.050928 | 0.050928 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.097722 | 0.097722 | 0.097722 | 0.0 | 1.48 Other | | 0.01105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339534 ave 339534 max 339534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339534 Ave neighs/atom = 169.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294082947368, Press = -2.73339031647288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7122.2736 -7122.2736 -7203.152 -7203.152 313.00774 313.00774 24572.521 24572.521 -2025.2244 -2025.2244 32000 -7116.9197 -7116.9197 -7199.7185 -7199.7185 320.43975 320.43975 24505.755 24505.755 3780.6044 3780.6044 Loop time of 8.69613 on 1 procs for 1000 steps with 2000 atoms Performance: 9.935 ns/day, 2.416 hours/ns, 114.994 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4739 | 8.4739 | 8.4739 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051466 | 0.051466 | 0.051466 | 0.0 | 0.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13932 | 0.13932 | 0.13932 | 0.0 | 1.60 Other | | 0.03142 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339358 ave 339358 max 339358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339358 Ave neighs/atom = 169.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.302929066132, Press = -1.31382601546205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7116.9197 -7116.9197 -7199.7185 -7199.7185 320.43975 320.43975 24505.755 24505.755 3780.6044 3780.6044 33000 -7123.9638 -7123.9638 -7202.1512 -7202.1512 302.59322 302.59322 24553.985 24553.985 -582.49458 -582.49458 Loop time of 7.71463 on 1 procs for 1000 steps with 2000 atoms Performance: 11.199 ns/day, 2.143 hours/ns, 129.624 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5892 | 7.5892 | 7.5892 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033125 | 0.033125 | 0.033125 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080533 | 0.080533 | 0.080533 | 0.0 | 1.04 Other | | 0.01174 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339858 ave 339858 max 339858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339858 Ave neighs/atom = 169.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.381037125421, Press = 1.93212124548797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7123.9638 -7123.9638 -7202.1512 -7202.1512 302.59322 302.59322 24553.985 24553.985 -582.49458 -582.49458 34000 -7119.3975 -7119.3975 -7201.539 -7201.539 317.89614 317.89614 24568.775 24568.775 -1457.2422 -1457.2422 Loop time of 8.14272 on 1 procs for 1000 steps with 2000 atoms Performance: 10.611 ns/day, 2.262 hours/ns, 122.809 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0016 | 8.0016 | 8.0016 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048084 | 0.048084 | 0.048084 | 0.0 | 0.59 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.08119 | 0.08119 | 0.08119 | 0.0 | 1.00 Other | | 0.0118 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339916 ave 339916 max 339916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339916 Ave neighs/atom = 169.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378775199635, Press = -1.82987348962801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7119.3975 -7119.3975 -7201.539 -7201.539 317.89614 317.89614 24568.775 24568.775 -1457.2422 -1457.2422 35000 -7120.0247 -7120.0247 -7201.4466 -7201.4466 315.11109 315.11109 24542.068 24542.068 667.02406 667.02406 Loop time of 6.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 12.684 ns/day, 1.892 hours/ns, 146.810 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6301 | 6.6301 | 6.6301 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031213 | 0.031213 | 0.031213 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13875 | 0.13875 | 0.13875 | 0.0 | 2.04 Other | | 0.01142 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339766 ave 339766 max 339766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339766 Ave neighs/atom = 169.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.385888969759, Press = -0.861794688400068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7120.0247 -7120.0247 -7201.4466 -7201.4466 315.11109 315.11109 24542.068 24542.068 667.02406 667.02406 36000 -7121.4036 -7121.4036 -7201.1834 -7201.1834 308.75633 308.75633 24550.38 24550.38 -62.619368 -62.619368 Loop time of 7.39822 on 1 procs for 1000 steps with 2000 atoms Performance: 11.678 ns/day, 2.055 hours/ns, 135.168 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2146 | 7.2146 | 7.2146 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031694 | 0.031694 | 0.031694 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14037 | 0.14037 | 0.14037 | 0.0 | 1.90 Other | | 0.01157 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484239466188, Press = -0.759328614639179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7121.4036 -7121.4036 -7201.1834 -7201.1834 308.75633 308.75633 24550.38 24550.38 -62.619368 -62.619368 37000 -7118.3699 -7118.3699 -7199.1059 -7199.1059 312.45672 312.45672 24545.427 24545.427 718.09683 718.09683 Loop time of 6.2063 on 1 procs for 1000 steps with 2000 atoms Performance: 13.921 ns/day, 1.724 hours/ns, 161.127 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0855 | 6.0855 | 6.0855 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030873 | 0.030873 | 0.030873 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.078615 | 0.078615 | 0.078615 | 0.0 | 1.27 Other | | 0.01126 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339926 ave 339926 max 339926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339926 Ave neighs/atom = 169.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472560505826, Press = -1.04132568783012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7118.3699 -7118.3699 -7199.1059 -7199.1059 312.45672 312.45672 24545.427 24545.427 718.09683 718.09683 38000 -7122.971 -7122.971 -7204.0168 -7204.0168 313.65552 313.65552 24548.268 24548.268 -360.7515 -360.7515 Loop time of 6.65098 on 1 procs for 1000 steps with 2000 atoms Performance: 12.991 ns/day, 1.847 hours/ns, 150.354 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.511 | 6.511 | 6.511 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030574 | 0.030574 | 0.030574 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098124 | 0.098124 | 0.098124 | 0.0 | 1.48 Other | | 0.01121 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339914 ave 339914 max 339914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339914 Ave neighs/atom = 169.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.473547168161, Press = -0.0414594322544589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7122.971 -7122.971 -7204.0168 -7204.0168 313.65552 313.65552 24548.268 24548.268 -360.7515 -360.7515 39000 -7120.3816 -7120.3816 -7199.5774 -7199.5774 306.49612 306.49612 24563.164 24563.164 -855.691 -855.691 Loop time of 7.55873 on 1 procs for 1000 steps with 2000 atoms Performance: 11.430 ns/day, 2.100 hours/ns, 132.297 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3755 | 7.3755 | 7.3755 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051831 | 0.051831 | 0.051831 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11987 | 0.11987 | 0.11987 | 0.0 | 1.59 Other | | 0.01145 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424192864837, Press = -1.21304718486331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7120.3816 -7120.3816 -7199.5774 -7199.5774 306.49612 306.49612 24563.164 24563.164 -855.691 -855.691 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 Loop time of 7.09654 on 1 procs for 1000 steps with 2000 atoms Performance: 12.175 ns/day, 1.971 hours/ns, 140.914 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9527 | 6.9527 | 6.9527 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031546 | 0.031546 | 0.031546 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.42 Other | | 0.01156 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340016 ave 340016 max 340016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340016 Ave neighs/atom = 170.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.359568268381, Press = -0.982260545317511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 Loop time of 7.63817 on 1 procs for 1000 steps with 2000 atoms Performance: 11.312 ns/day, 2.122 hours/ns, 130.921 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4378 | 7.4378 | 7.4378 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030872 | 0.030872 | 0.030872 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11825 | 0.11825 | 0.11825 | 0.0 | 1.55 Other | | 0.05126 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340186 ave 340186 max 340186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340186 Ave neighs/atom = 170.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.346259773341, Press = 0.765505102683243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 Loop time of 7.61497 on 1 procs for 1000 steps with 2000 atoms Performance: 11.346 ns/day, 2.115 hours/ns, 131.320 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4117 | 7.4117 | 7.4117 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071602 | 0.071602 | 0.071602 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12012 | 0.12012 | 0.12012 | 0.0 | 1.58 Other | | 0.01153 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339726 ave 339726 max 339726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339726 Ave neighs/atom = 169.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361249312312, Press = -3.00991320767666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 43000 -7120.8778 -7120.8778 -7204.3688 -7204.3688 323.11896 323.11896 24510.754 24510.754 2605.7624 2605.7624 Loop time of 6.34216 on 1 procs for 1000 steps with 2000 atoms Performance: 13.623 ns/day, 1.762 hours/ns, 157.675 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2189 | 6.2189 | 6.2189 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031397 | 0.031397 | 0.031397 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.080138 | 0.080138 | 0.080138 | 0.0 | 1.26 Other | | 0.0117 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339776 ave 339776 max 339776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339776 Ave neighs/atom = 169.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372144497027, Press = -0.199584648812575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7120.8778 -7120.8778 -7204.3688 -7204.3688 323.11896 323.11896 24510.754 24510.754 2605.7624 2605.7624 44000 -7120.0446 -7120.0446 -7200.9454 -7200.9454 313.09438 313.09438 24560.414 24560.414 -741.79008 -741.79008 Loop time of 7.49115 on 1 procs for 1000 steps with 2000 atoms Performance: 11.534 ns/day, 2.081 hours/ns, 133.491 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3314 | 7.3314 | 7.3314 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030542 | 0.030542 | 0.030542 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 1.58 Other | | 0.01121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340064 ave 340064 max 340064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340064 Ave neighs/atom = 170.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 24548.6982798684 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0