# 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 ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000301123 secs variable mass_converted equal 51.9961*${_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_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 9.09161 on 1 procs for 1000 steps with 2000 atoms Performance: 9.503 ns/day, 2.525 hours/ns, 109.992 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8081 | 8.8081 | 8.8081 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13978 | 0.13978 | 0.13978 | 0.0 | 1.54 Other | | 0.07181 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7121.8632 -7121.8632 -7202.7503 -7202.7503 313.04133 313.04133 24577.137 24577.137 -2365.4444 -2365.4444 2000 -7119.2122 -7119.2122 -7201.5791 -7201.5791 318.76837 318.76837 24560.759 24560.759 -772.43226 -772.43226 Loop time of 9.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.755 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1745 | 9.1745 | 9.1745 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031851 | 0.031851 | 0.031851 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 1.59 Other | | 0.01178 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339906 ave 339906 max 339906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339906 Ave neighs/atom = 169.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7119.2122 -7119.2122 -7201.5791 -7201.5791 318.76837 318.76837 24560.759 24560.759 -772.43226 -772.43226 3000 -7123.7702 -7123.7702 -7203.4013 -7203.4013 308.1805 308.1805 24528.164 24528.164 1304.4417 1304.4417 Loop time of 8.06095 on 1 procs for 1000 steps with 2000 atoms Performance: 10.718 ns/day, 2.239 hours/ns, 124.055 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9176 | 7.9176 | 7.9176 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051795 | 0.051795 | 0.051795 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.079523 | 0.079523 | 0.079523 | 0.0 | 0.99 Other | | 0.01197 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339866 ave 339866 max 339866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339866 Ave neighs/atom = 169.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7123.7702 -7123.7702 -7203.4013 -7203.4013 308.1805 308.1805 24528.164 24528.164 1304.4417 1304.4417 4000 -7118.411 -7118.411 -7199.4252 -7199.4252 313.53333 313.53333 24569.584 24569.584 -1198.0175 -1198.0175 Loop time of 7.63704 on 1 procs for 1000 steps with 2000 atoms Performance: 11.313 ns/day, 2.121 hours/ns, 130.941 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4944 | 7.4944 | 7.4944 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051856 | 0.051856 | 0.051856 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.079017 | 0.079017 | 0.079017 | 0.0 | 1.03 Other | | 0.01172 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340104 ave 340104 max 340104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340104 Ave neighs/atom = 170.052 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7118.411 -7118.411 -7199.4252 -7199.4252 313.53333 313.53333 24569.584 24569.584 -1198.0175 -1198.0175 5000 -7122.8854 -7122.8854 -7205.0631 -7205.0631 318.03623 318.03623 24538.096 24538.096 383.89303 383.89303 Loop time of 7.12912 on 1 procs for 1000 steps with 2000 atoms Performance: 12.119 ns/day, 1.980 hours/ns, 140.270 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9868 | 6.9868 | 6.9868 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051779 | 0.051779 | 0.051779 | 0.0 | 0.73 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.07875 | 0.07875 | 0.07875 | 0.0 | 1.10 Other | | 0.0117 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.054532924224, Press = -423.139294397434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7122.8854 -7122.8854 -7205.0631 -7205.0631 318.03623 318.03623 24538.096 24538.096 383.89303 383.89303 6000 -7120.8965 -7120.8965 -7203.0417 -7203.0417 317.91031 317.91031 24530.26 24530.26 1314.6165 1314.6165 Loop time of 7.84884 on 1 procs for 1000 steps with 2000 atoms Performance: 11.008 ns/day, 2.180 hours/ns, 127.407 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6825 | 7.6825 | 7.6825 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12291 | 0.12291 | 0.12291 | 0.0 | 1.57 Other | | 0.01174 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339812 ave 339812 max 339812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339812 Ave neighs/atom = 169.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.340595608527, Press = 20.4383840670219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7120.8965 -7120.8965 -7203.0417 -7203.0417 317.91031 317.91031 24530.26 24530.26 1314.6165 1314.6165 7000 -7123.1174 -7123.1174 -7202.7194 -7202.7194 308.06804 308.06804 24607.839 24607.839 -4709.7932 -4709.7932 Loop time of 8.23683 on 1 procs for 1000 steps with 2000 atoms Performance: 10.489 ns/day, 2.288 hours/ns, 121.406 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0168 | 8.0168 | 8.0168 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075734 | 0.075734 | 0.075734 | 0.0 | 0.92 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13229 | 0.13229 | 0.13229 | 0.0 | 1.61 Other | | 0.01203 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340016 ave 340016 max 340016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340016 Ave neighs/atom = 170.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.161572329009, Press = -18.4979137885498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7123.1174 -7123.1174 -7202.7194 -7202.7194 308.06804 308.06804 24607.839 24607.839 -4709.7932 -4709.7932 8000 -7121.2719 -7121.2719 -7201.3402 -7201.3402 309.87259 309.87259 24523.662 24523.662 1982.2639 1982.2639 Loop time of 7.69268 on 1 procs for 1000 steps with 2000 atoms Performance: 11.231 ns/day, 2.137 hours/ns, 129.994 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5465 | 7.5465 | 7.5465 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.41 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 1.33 Other | | 0.01189 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339434 ave 339434 max 339434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339434 Ave neighs/atom = 169.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.72053231409, Press = -26.2818776365389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7121.2719 -7121.2719 -7201.3402 -7201.3402 309.87259 309.87259 24523.662 24523.662 1982.2639 1982.2639 9000 -7116.6758 -7116.6758 -7199.2038 -7199.2038 319.39203 319.39203 24548.053 24548.053 580.86139 580.86139 Loop time of 7.32088 on 1 procs for 1000 steps with 2000 atoms Performance: 11.802 ns/day, 2.034 hours/ns, 136.596 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1733 | 7.1733 | 7.1733 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051866 | 0.051866 | 0.051866 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082354 | 0.082354 | 0.082354 | 0.0 | 1.12 Other | | 0.0133 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.321801332808, Press = 5.82951056865074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7116.6758 -7116.6758 -7199.2038 -7199.2038 319.39203 319.39203 24548.053 24548.053 580.86139 580.86139 10000 -7123.212 -7123.212 -7204.2593 -7204.2593 313.66147 313.66147 24557.863 24557.863 -1090.3923 -1090.3923 Loop time of 8.12383 on 1 procs for 1000 steps with 2000 atoms Performance: 10.635 ns/day, 2.257 hours/ns, 123.095 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9104 | 7.9104 | 7.9104 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03201 | 0.03201 | 0.03201 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 1.84 Other | | 0.03174 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339920 ave 339920 max 339920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339920 Ave neighs/atom = 169.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.652760385444, Press = -4.86122002960153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7123.212 -7123.212 -7204.2593 -7204.2593 313.66147 313.66147 24557.863 24557.863 -1090.3923 -1090.3923 11000 -7118.439 -7118.439 -7199.8197 -7199.8197 314.95156 314.95156 24545.839 24545.839 608.33633 608.33633 Loop time of 7.98736 on 1 procs for 1000 steps with 2000 atoms Performance: 10.817 ns/day, 2.219 hours/ns, 125.198 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7511 | 7.7511 | 7.7511 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1423 | 0.1423 | 0.1423 | 0.0 | 1.78 Other | | 0.03196 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339770 ave 339770 max 339770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339770 Ave neighs/atom = 169.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909457072677, Press = -7.28354083670154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7118.439 -7118.439 -7199.8197 -7199.8197 314.95156 314.95156 24545.839 24545.839 608.33633 608.33633 12000 -7121.6423 -7121.6423 -7200.902 -7200.902 306.74307 306.74307 24536.679 24536.679 1030.8882 1030.8882 Loop time of 6.72316 on 1 procs for 1000 steps with 2000 atoms Performance: 12.851 ns/day, 1.868 hours/ns, 148.740 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.497 | 6.497 | 6.497 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05184 | 0.05184 | 0.05184 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 2.42 Other | | 0.01186 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340032 ave 340032 max 340032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340032 Ave neighs/atom = 170.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380685928878, Press = 2.74980211462584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7121.6423 -7121.6423 -7200.902 -7200.902 306.74307 306.74307 24536.679 24536.679 1030.8882 1030.8882 13000 -7116.8156 -7116.8156 -7199.675 -7199.675 320.67449 320.67449 24597.07 24597.07 -3258.1851 -3258.1851 Loop time of 7.39655 on 1 procs for 1000 steps with 2000 atoms Performance: 11.681 ns/day, 2.055 hours/ns, 135.198 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2105 | 7.2105 | 7.2105 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071687 | 0.071687 | 0.071687 | 0.0 | 0.97 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10245 | 0.10245 | 0.10245 | 0.0 | 1.39 Other | | 0.01188 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340126 ave 340126 max 340126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340126 Ave neighs/atom = 170.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.611749407322, Press = -5.16052634483786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7116.8156 -7116.8156 -7199.675 -7199.675 320.67449 320.67449 24597.07 24597.07 -3258.1851 -3258.1851 14000 -7120.4704 -7120.4704 -7201.8895 -7201.8895 315.1005 315.1005 24527.856 24527.856 1618.0243 1618.0243 Loop time of 6.7657 on 1 procs for 1000 steps with 2000 atoms Performance: 12.770 ns/day, 1.879 hours/ns, 147.804 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5807 | 6.5807 | 6.5807 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051331 | 0.051331 | 0.051331 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 1.80 Other | | 0.01171 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339558 ave 339558 max 339558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339558 Ave neighs/atom = 169.779 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.670456840929, Press = -8.21176393628094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7120.4704 -7120.4704 -7201.8895 -7201.8895 315.1005 315.1005 24527.856 24527.856 1618.0243 1618.0243 15000 -7125.8453 -7125.8453 -7203.8751 -7203.8751 301.98373 301.98373 24526.683 24526.683 1224.6596 1224.6596 Loop time of 7.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 11.971 ns/day, 2.005 hours/ns, 138.548 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9922 | 6.9922 | 6.9922 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071632 | 0.071632 | 0.071632 | 0.0 | 0.99 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 1.69 Other | | 0.03185 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339964 ave 339964 max 339964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339964 Ave neighs/atom = 169.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.513150711034, Press = 2.72952768266621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7125.8453 -7125.8453 -7203.8751 -7203.8751 301.98373 301.98373 24526.683 24526.683 1224.6596 1224.6596 16000 -7119.4586 -7119.4586 -7202.9064 -7202.9064 322.95131 322.95131 24569.463 24569.463 -1663.0055 -1663.0055 Loop time of 8.09654 on 1 procs for 1000 steps with 2000 atoms Performance: 10.671 ns/day, 2.249 hours/ns, 123.510 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9334 | 7.9334 | 7.9334 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031684 | 0.031684 | 0.031684 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1018 | 0.1018 | 0.1018 | 0.0 | 1.26 Other | | 0.02964 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339766 ave 339766 max 339766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339766 Ave neighs/atom = 169.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.363038824308, Press = -3.77317093992578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7119.4586 -7119.4586 -7202.9064 -7202.9064 322.95131 322.95131 24569.463 24569.463 -1663.0055 -1663.0055 17000 -7125.3135 -7125.3135 -7202.7105 -7202.7105 299.53431 299.53431 24517.89 24517.89 2116.9939 2116.9939 Loop time of 7.24307 on 1 procs for 1000 steps with 2000 atoms Performance: 11.929 ns/day, 2.012 hours/ns, 138.063 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0571 | 7.0571 | 7.0571 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 1.69 Other | | 0.03177 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339650 ave 339650 max 339650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339650 Ave neighs/atom = 169.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188358945198, Press = -6.45432609229647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7125.3135 -7125.3135 -7202.7105 -7202.7105 299.53431 299.53431 24517.89 24517.89 2116.9939 2116.9939 18000 -7119.3276 -7119.3276 -7201.1044 -7201.1044 316.48461 316.48461 24531.684 24531.684 1514.4586 1514.4586 Loop time of 8.06635 on 1 procs for 1000 steps with 2000 atoms Performance: 10.711 ns/day, 2.241 hours/ns, 123.972 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7508 | 7.7508 | 7.7508 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051586 | 0.051586 | 0.051586 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23218 | 0.23218 | 0.23218 | 0.0 | 2.88 Other | | 0.0318 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339958 ave 339958 max 339958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339958 Ave neighs/atom = 169.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.021723592667, Press = 7.54260599996532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7119.3276 -7119.3276 -7201.1044 -7201.1044 316.48461 316.48461 24531.684 24531.684 1514.4586 1514.4586 19000 -7121.5958 -7121.5958 -7203.6062 -7203.6062 317.38863 317.38863 24584.063 24584.063 -2900.7726 -2900.7726 Loop time of 7.19831 on 1 procs for 1000 steps with 2000 atoms Performance: 12.003 ns/day, 2.000 hours/ns, 138.921 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0729 | 7.0729 | 7.0729 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032111 | 0.032111 | 0.032111 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081615 | 0.081615 | 0.081615 | 0.0 | 1.13 Other | | 0.01165 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340022 ave 340022 max 340022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340022 Ave neighs/atom = 170.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.074922156183, Press = -2.93003375071931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7121.5958 -7121.5958 -7203.6062 -7203.6062 317.38863 317.38863 24584.063 24584.063 -2900.7726 -2900.7726 20000 -7119.5098 -7119.5098 -7199.8615 -7199.8615 310.96942 310.96942 24533.643 24533.643 1466.7495 1466.7495 Loop time of 7.22144 on 1 procs for 1000 steps with 2000 atoms Performance: 11.964 ns/day, 2.006 hours/ns, 138.476 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0352 | 7.0352 | 7.0352 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052122 | 0.052122 | 0.052122 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 1.69 Other | | 0.01186 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339654 ave 339654 max 339654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339654 Ave neighs/atom = 169.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.26682043439, Press = -2.25764754390084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7119.5098 -7119.5098 -7199.8615 -7199.8615 310.96942 310.96942 24533.643 24533.643 1466.7495 1466.7495 21000 -7122.5781 -7122.5781 -7203.4734 -7203.4734 313.07322 313.07322 24550.136 24550.136 -315.89088 -315.89088 Loop time of 7.41733 on 1 procs for 1000 steps with 2000 atoms Performance: 11.648 ns/day, 2.060 hours/ns, 134.819 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2615 | 7.2615 | 7.2615 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061723 | 0.061723 | 0.061723 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082369 | 0.082369 | 0.082369 | 0.0 | 1.11 Other | | 0.01168 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339992 ave 339992 max 339992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339992 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.312816961202, Press = 1.25147864832079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7122.5781 -7122.5781 -7203.4734 -7203.4734 313.07322 313.07322 24550.136 24550.136 -315.89088 -315.89088 22000 -7116.9865 -7116.9865 -7199.7492 -7199.7492 320.30003 320.30003 24576.61 24576.61 -1680.7035 -1680.7035 Loop time of 8.22764 on 1 procs for 1000 steps with 2000 atoms Performance: 10.501 ns/day, 2.285 hours/ns, 121.542 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0016 | 8.0016 | 8.0016 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 0.63 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 1.97 Other | | 0.01187 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339846 ave 339846 max 339846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339846 Ave neighs/atom = 169.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.415107519502, Press = -3.05023588563992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7116.9865 -7116.9865 -7199.7492 -7199.7492 320.30003 320.30003 24576.61 24576.61 -1680.7035 -1680.7035 23000 -7121.1416 -7121.1416 -7203.4386 -7203.4386 318.49781 318.49781 24482.144 24482.144 4941.1087 4941.1087 Loop time of 6.67573 on 1 procs for 1000 steps with 2000 atoms Performance: 12.942 ns/day, 1.854 hours/ns, 149.796 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5098 | 6.5098 | 6.5098 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072064 | 0.072064 | 0.072064 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082181 | 0.082181 | 0.082181 | 0.0 | 1.23 Other | | 0.01163 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339810 ave 339810 max 339810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339810 Ave neighs/atom = 169.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.516474951826, Press = -2.41855599990614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7121.1416 -7121.1416 -7203.4386 -7203.4386 318.49781 318.49781 24482.144 24482.144 4941.1087 4941.1087 24000 -7119.358 -7119.358 -7203.0911 -7203.0911 324.05538 324.05538 24564.641 24564.641 -1245.6542 -1245.6542 Loop time of 6.10275 on 1 procs for 1000 steps with 2000 atoms Performance: 14.158 ns/day, 1.695 hours/ns, 163.861 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8968 | 5.8968 | 5.8968 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051591 | 0.051591 | 0.051591 | 0.0 | 0.85 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 2.00 Other | | 0.032 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340192 ave 340192 max 340192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340192 Ave neighs/atom = 170.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479457757972, Press = 2.52647286016157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7119.358 -7119.358 -7203.0911 -7203.0911 324.05538 324.05538 24564.641 24564.641 -1245.6542 -1245.6542 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 Loop time of 7.67357 on 1 procs for 1000 steps with 2000 atoms Performance: 11.259 ns/day, 2.132 hours/ns, 130.317 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4471 | 7.4471 | 7.4471 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071835 | 0.071835 | 0.071835 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 1.60 Other | | 0.0318 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330530245979, Press = -2.85977614392329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7125.5954 -7125.5954 -7202.6122 -7202.6122 298.06291 298.06291 24559.065 24559.065 -1102.6919 -1102.6919 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 Loop time of 7.71319 on 1 procs for 1000 steps with 2000 atoms Performance: 11.202 ns/day, 2.143 hours/ns, 129.648 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5068 | 7.5068 | 7.5068 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052145 | 0.052145 | 0.052145 | 0.0 | 0.68 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 1.85 Other | | 0.01181 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.279852298339, Press = -1.55307674997604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7120.9282 -7120.9282 -7203.576 -7203.576 319.85571 319.85571 24525.223 24525.223 1576.3867 1576.3867 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 Loop time of 7.42938 on 1 procs for 1000 steps with 2000 atoms Performance: 11.630 ns/day, 2.064 hours/ns, 134.601 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2212 | 7.2212 | 7.2212 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032191 | 0.032191 | 0.032191 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16404 | 0.16404 | 0.16404 | 0.0 | 2.21 Other | | 0.01194 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340030 ave 340030 max 340030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340030 Ave neighs/atom = 170.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.267988258669, Press = 1.39966014921036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7119.0379 -7119.0379 -7200.8639 -7200.8639 316.67536 316.67536 24551.982 24551.982 -14.72874 -14.72874 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 Loop time of 6.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 12.688 ns/day, 1.892 hours/ns, 146.856 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6431 | 6.6431 | 6.6431 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 1.80 Other | | 0.01176 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339782 ave 339782 max 339782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339782 Ave neighs/atom = 169.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307680431884, Press = -1.78472748449207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7124.1436 -7124.1436 -7204.0591 -7204.0591 309.28126 309.28126 24559.513 24559.513 -1161.1894 -1161.1894 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 Loop time of 6.61332 on 1 procs for 1000 steps with 2000 atoms Performance: 13.065 ns/day, 1.837 hours/ns, 151.210 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4865 | 6.4865 | 6.4865 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031821 | 0.031821 | 0.031821 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.083059 | 0.083059 | 0.083059 | 0.0 | 1.26 Other | | 0.01189 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339616 ave 339616 max 339616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339616 Ave neighs/atom = 169.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241546030897, Press = -1.10366496167981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7120.3888 -7120.3888 -7199.0846 -7199.0846 304.56102 304.56102 24536.374 24536.374 1330.7413 1330.7413 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 Loop time of 8.11964 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.255 hours/ns, 123.158 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8719 | 7.8719 | 7.8719 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20277 | 0.20277 | 0.20277 | 0.0 | 2.50 Other | | 0.01286 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339974 ave 339974 max 339974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339974 Ave neighs/atom = 169.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199594995179, Press = 0.955484861493056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7117.9183 -7117.9183 -7199.2345 -7199.2345 314.70178 314.70178 24551.38 24551.38 260.5938 260.5938 31000 -7122.2736 -7122.2736 -7203.152 -7203.152 313.00774 313.00774 24572.521 24572.521 -2025.2244 -2025.2244 Loop time of 7.97672 on 1 procs for 1000 steps with 2000 atoms Performance: 10.832 ns/day, 2.216 hours/ns, 125.365 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7288 | 7.7288 | 7.7288 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05264 | 0.05264 | 0.05264 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14316 | 0.14316 | 0.14316 | 0.0 | 1.79 Other | | 0.05214 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339534 ave 339534 max 339534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339534 Ave neighs/atom = 169.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.294082947368, Press = -2.73339031647288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7122.2736 -7122.2736 -7203.152 -7203.152 313.00774 313.00774 24572.521 24572.521 -2025.2244 -2025.2244 32000 -7116.9197 -7116.9197 -7199.7185 -7199.7185 320.43975 320.43975 24505.755 24505.755 3780.6044 3780.6044 Loop time of 7.10407 on 1 procs for 1000 steps with 2000 atoms Performance: 12.162 ns/day, 1.973 hours/ns, 140.764 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9476 | 6.9476 | 6.9476 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032025 | 0.032025 | 0.032025 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.082469 | 0.082469 | 0.082469 | 0.0 | 1.16 Other | | 0.04196 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339358 ave 339358 max 339358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339358 Ave neighs/atom = 169.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.302929066132, Press = -1.31382601546205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7116.9197 -7116.9197 -7199.7185 -7199.7185 320.43975 320.43975 24505.755 24505.755 3780.6044 3780.6044 33000 -7123.9638 -7123.9638 -7202.1512 -7202.1512 302.59322 302.59322 24553.985 24553.985 -582.49458 -582.49458 Loop time of 6.80521 on 1 procs for 1000 steps with 2000 atoms Performance: 12.696 ns/day, 1.890 hours/ns, 146.946 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6599 | 6.6599 | 6.6599 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10181 | 0.10181 | 0.10181 | 0.0 | 1.50 Other | | 0.01169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339858 ave 339858 max 339858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339858 Ave neighs/atom = 169.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.381037125421, Press = 1.93212124548797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7123.9638 -7123.9638 -7202.1512 -7202.1512 302.59322 302.59322 24553.985 24553.985 -582.49458 -582.49458 34000 -7119.3975 -7119.3975 -7201.539 -7201.539 317.89614 317.89614 24568.775 24568.775 -1457.2422 -1457.2422 Loop time of 7.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 11.189 ns/day, 2.145 hours/ns, 129.505 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4649 | 7.4649 | 7.4649 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072004 | 0.072004 | 0.072004 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15281 | 0.15281 | 0.15281 | 0.0 | 1.98 Other | | 0.032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339916 ave 339916 max 339916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339916 Ave neighs/atom = 169.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378775199635, Press = -1.82987348962801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7119.3975 -7119.3975 -7201.539 -7201.539 317.89614 317.89614 24568.775 24568.775 -1457.2422 -1457.2422 35000 -7120.0247 -7120.0247 -7201.4466 -7201.4466 315.11109 315.11109 24542.068 24542.068 667.02406 667.02406 Loop time of 6.96755 on 1 procs for 1000 steps with 2000 atoms Performance: 12.400 ns/day, 1.935 hours/ns, 143.523 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8013 | 6.8013 | 6.8013 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051968 | 0.051968 | 0.051968 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10255 | 0.10255 | 0.10255 | 0.0 | 1.47 Other | | 0.01173 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339766 ave 339766 max 339766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339766 Ave neighs/atom = 169.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385888969759, Press = -0.861794688400068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7120.0247 -7120.0247 -7201.4466 -7201.4466 315.11109 315.11109 24542.068 24542.068 667.02406 667.02406 36000 -7121.4036 -7121.4036 -7201.1834 -7201.1834 308.75633 308.75633 24550.38 24550.38 -62.619368 -62.619368 Loop time of 5.86412 on 1 procs for 1000 steps with 2000 atoms Performance: 14.734 ns/day, 1.629 hours/ns, 170.529 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7167 | 5.7167 | 5.7167 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051903 | 0.051903 | 0.051903 | 0.0 | 0.89 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.083442 | 0.083442 | 0.083442 | 0.0 | 1.42 Other | | 0.01206 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340012 ave 340012 max 340012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340012 Ave neighs/atom = 170.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.484239466188, Press = -0.759328614639179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7121.4036 -7121.4036 -7201.1834 -7201.1834 308.75633 308.75633 24550.38 24550.38 -62.619368 -62.619368 37000 -7118.3699 -7118.3699 -7199.1059 -7199.1059 312.45672 312.45672 24545.427 24545.427 718.09683 718.09683 Loop time of 7.83213 on 1 procs for 1000 steps with 2000 atoms Performance: 11.031 ns/day, 2.176 hours/ns, 127.679 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.624 | 7.624 | 7.624 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052355 | 0.052355 | 0.052355 | 0.0 | 0.67 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14384 | 0.14384 | 0.14384 | 0.0 | 1.84 Other | | 0.0119 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339926 ave 339926 max 339926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339926 Ave neighs/atom = 169.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.472560505826, Press = -1.04132568783012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7118.3699 -7118.3699 -7199.1059 -7199.1059 312.45672 312.45672 24545.427 24545.427 718.09683 718.09683 38000 -7122.971 -7122.971 -7204.0168 -7204.0168 313.65552 313.65552 24548.268 24548.268 -360.7515 -360.7515 Loop time of 6.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 13.020 ns/day, 1.843 hours/ns, 150.698 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4695 | 6.4695 | 6.4695 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10264 | 0.10264 | 0.10264 | 0.0 | 1.55 Other | | 0.03182 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339914 ave 339914 max 339914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339914 Ave neighs/atom = 169.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473547168161, Press = -0.0414594322544589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7122.971 -7122.971 -7204.0168 -7204.0168 313.65552 313.65552 24548.268 24548.268 -360.7515 -360.7515 39000 -7120.3816 -7120.3816 -7199.5774 -7199.5774 306.49612 306.49612 24563.164 24563.164 -855.691 -855.691 Loop time of 7.09276 on 1 procs for 1000 steps with 2000 atoms Performance: 12.181 ns/day, 1.970 hours/ns, 140.989 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8915 | 6.8915 | 6.8915 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03174 | 0.03174 | 0.03174 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 2.22 Other | | 0.0119 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339972 ave 339972 max 339972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339972 Ave neighs/atom = 169.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.424192864837, Press = -1.21304718486331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7120.3816 -7120.3816 -7199.5774 -7199.5774 306.49612 306.49612 24563.164 24563.164 -855.691 -855.691 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 Loop time of 7.73981 on 1 procs for 1000 steps with 2000 atoms Performance: 11.163 ns/day, 2.150 hours/ns, 129.202 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.554 | 7.554 | 7.554 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1122 | 0.1122 | 0.1122 | 0.0 | 1.45 Other | | 0.0418 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340016 ave 340016 max 340016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340016 Ave neighs/atom = 170.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.359568268381, Press = -0.982260545317511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7122.6702 -7122.6702 -7203.8564 -7203.8564 314.19902 314.19902 24519.952 24519.952 1953.6442 1953.6442 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 Loop time of 7.86905 on 1 procs for 1000 steps with 2000 atoms Performance: 10.980 ns/day, 2.186 hours/ns, 127.080 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6329 | 7.6329 | 7.6329 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031763 | 0.031763 | 0.031763 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17257 | 0.17257 | 0.17257 | 0.0 | 2.19 Other | | 0.03183 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340186 ave 340186 max 340186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340186 Ave neighs/atom = 170.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.346259773341, Press = 0.765505102683243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7119.9128 -7119.9128 -7202.278 -7202.278 318.76167 318.76167 24563.389 24563.389 -1165.9577 -1165.9577 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 Loop time of 6.77949 on 1 procs for 1000 steps with 2000 atoms Performance: 12.744 ns/day, 1.883 hours/ns, 147.504 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5791 | 6.5791 | 6.5791 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051733 | 0.051733 | 0.051733 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13688 | 0.13688 | 0.13688 | 0.0 | 2.02 Other | | 0.01178 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339726 ave 339726 max 339726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339726 Ave neighs/atom = 169.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361249312312, Press = -3.00991320767666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7122.7696 -7122.7696 -7202.7307 -7202.7307 309.45753 309.45753 24570.635 24570.635 -1894.1902 -1894.1902 43000 -7120.8778 -7120.8778 -7204.3688 -7204.3688 323.11896 323.11896 24510.754 24510.754 2605.7624 2605.7624 Loop time of 8.18654 on 1 procs for 1000 steps with 2000 atoms Performance: 10.554 ns/day, 2.274 hours/ns, 122.152 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0244 | 8.0244 | 8.0244 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1187 | 0.1187 | 0.1187 | 0.0 | 1.45 Other | | 0.01175 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339776 ave 339776 max 339776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339776 Ave neighs/atom = 169.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.372144497027, Press = -0.199584648812575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7120.8778 -7120.8778 -7204.3688 -7204.3688 323.11896 323.11896 24510.754 24510.754 2605.7624 2605.7624 44000 -7120.0446 -7120.0446 -7200.9454 -7200.9454 313.09438 313.09438 24560.414 24560.414 -741.79008 -741.79008 Loop time of 6.3717 on 1 procs for 1000 steps with 2000 atoms Performance: 13.560 ns/day, 1.770 hours/ns, 156.944 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.226 | 6.226 | 6.226 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10203 | 0.10203 | 0.10203 | 0.0 | 1.60 Other | | 0.01172 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340064 ave 340064 max 340064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340064 Ave neighs/atom = 170.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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