# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.6709064245224*${_u_distance} variable latticeconst_converted equal 5.6709064245224*1 lattice fcc ${latticeconst_converted} lattice fcc 5.6709064245224 Lattice spacing in x,y,z = 5.67091 5.67091 5.67091 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.7091 56.7091 56.7091) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000486135 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 # specify which KIM Model to use pair_style kim EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ca mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 182371.698630237 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 182371.698630237/(1*1*${_u_distance}) variable V0_metal equal 182371.698630237/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 182371.698630237*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 182371.698630237 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -5621.4615 -5621.4615 -5762.6558 -5762.6558 273.15 273.15 182371.7 182371.7 826.94606 826.94606 1000 -5439.6571 -5439.6571 -5583.8631 -5583.8631 278.9763 278.9763 186939.28 186939.28 130.56246 130.56246 Loop time of 28.912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.988 ns/day, 8.031 hours/ns, 34.588 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 | 28.325 | 28.325 | 28.325 | 0.0 | 97.97 Neigh | 0.088181 | 0.088181 | 0.088181 | 0.0 | 0.30 Comm | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.3187 | 0.3187 | 0.3187 | 0.0 | 1.10 Other | | 0.01933 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534572 ave 534572 max 534572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534572 Ave neighs/atom = 133.643 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -5439.6571 -5439.6571 -5583.8631 -5583.8631 278.9763 278.9763 186939.28 186939.28 130.56246 130.56246 2000 -5451.7936 -5451.7936 -5590.5683 -5590.5683 268.46911 268.46911 187134.36 187134.36 -200.7766 -200.7766 Loop time of 26.8298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.453 hours/ns, 37.272 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.09 | 26.09 | 26.09 | 0.0 | 97.24 Neigh | 0.26448 | 0.26448 | 0.26448 | 0.0 | 0.99 Comm | 0.060443 | 0.060443 | 0.060443 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33577 | 0.33577 | 0.33577 | 0.0 | 1.25 Other | | 0.07892 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524666 ave 524666 max 524666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524666 Ave neighs/atom = 131.167 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -5451.7936 -5451.7936 -5590.5683 -5590.5683 268.46911 268.46911 187134.36 187134.36 -200.7766 -200.7766 3000 -5455.7015 -5455.7015 -5591.4595 -5591.4595 262.63303 262.63303 187139.03 187139.03 -385.30976 -385.30976 Loop time of 26.3045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.285 ns/day, 7.307 hours/ns, 38.016 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.763 | 25.763 | 25.763 | 0.0 | 97.94 Neigh | 0.17861 | 0.17861 | 0.17861 | 0.0 | 0.68 Comm | 0.0608 | 0.0608 | 0.0608 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28307 | 0.28307 | 0.28307 | 0.0 | 1.08 Other | | 0.01907 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527702 ave 527702 max 527702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527702 Ave neighs/atom = 131.925 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -5455.7015 -5455.7015 -5591.4595 -5591.4595 262.63303 262.63303 187139.03 187139.03 -385.30976 -385.30976 4000 -5445.3353 -5445.3353 -5589.0874 -5589.0874 278.09812 278.09812 186952.8 186952.8 226.41801 226.41801 Loop time of 29.2563 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.127 hours/ns, 34.181 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.597 | 28.597 | 28.597 | 0.0 | 97.75 Neigh | 0.26357 | 0.26357 | 0.26357 | 0.0 | 0.90 Comm | 0.080701 | 0.080701 | 0.080701 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29594 | 0.29594 | 0.29594 | 0.0 | 1.01 Other | | 0.01894 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525782 ave 525782 max 525782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525782 Ave neighs/atom = 131.446 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5445.3353 -5445.3353 -5589.0874 -5589.0874 278.09812 278.09812 186952.8 186952.8 226.41801 226.41801 5000 -5452.8849 -5452.8849 -5592.5326 -5592.5326 270.15798 270.15798 187270.33 187270.33 -276.80457 -276.80457 Loop time of 25.5449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.147 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.97 | 24.97 | 24.97 | 0.0 | 97.75 Neigh | 0.21846 | 0.21846 | 0.21846 | 0.0 | 0.86 Comm | 0.08073 | 0.08073 | 0.08073 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23706 | 0.23706 | 0.23706 | 0.0 | 0.93 Other | | 0.03901 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526484 ave 526484 max 526484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526484 Ave neighs/atom = 131.621 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.259013634656, Press = -8.17715544648899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5452.8849 -5452.8849 -5592.5326 -5592.5326 270.15798 270.15798 187270.33 187270.33 -276.80457 -276.80457 6000 -5448.7878 -5448.7878 -5590.6647 -5590.6647 274.47051 274.47051 187305.05 187305.05 -248.72927 -248.72927 Loop time of 28.0208 on 1 procs for 1000 steps with 4000 atoms Performance: 3.083 ns/day, 7.784 hours/ns, 35.688 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.509 | 27.509 | 27.509 | 0.0 | 98.17 Neigh | 0.20944 | 0.20944 | 0.20944 | 0.0 | 0.75 Comm | 0.041857 | 0.041857 | 0.041857 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24159 | 0.24159 | 0.24159 | 0.0 | 0.86 Other | | 0.01913 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525406 ave 525406 max 525406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525406 Ave neighs/atom = 131.351 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.370265509884, Press = -4.06703658643739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5448.7878 -5448.7878 -5590.6647 -5590.6647 274.47051 274.47051 187305.05 187305.05 -248.72927 -248.72927 7000 -5445.8689 -5445.8689 -5590.3052 -5590.3052 279.42177 279.42177 187292.4 187292.4 -299.0558 -299.0558 Loop time of 27.6967 on 1 procs for 1000 steps with 4000 atoms Performance: 3.120 ns/day, 7.694 hours/ns, 36.105 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.162 | 27.162 | 27.162 | 0.0 | 98.07 Neigh | 0.19137 | 0.19137 | 0.19137 | 0.0 | 0.69 Comm | 0.061078 | 0.061078 | 0.061078 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22313 | 0.22313 | 0.22313 | 0.0 | 0.81 Other | | 0.05899 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525534 ave 525534 max 525534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525534 Ave neighs/atom = 131.383 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.935323636493, Press = -6.00419124882546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5445.8689 -5445.8689 -5590.3052 -5590.3052 279.42177 279.42177 187292.4 187292.4 -299.0558 -299.0558 8000 -5449.2922 -5449.2922 -5589.7537 -5589.7537 271.73234 271.73234 187156.25 187156.25 8.5885441 8.5885441 Loop time of 25.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.559 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.818 | 24.818 | 24.818 | 0.0 | 98.18 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.41 Comm | 0.080404 | 0.080404 | 0.080404 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 1.02 Other | | 0.01912 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525642 ave 525642 max 525642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525642 Ave neighs/atom = 131.411 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017351385447, Press = 1.04538085052693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5449.2922 -5449.2922 -5589.7537 -5589.7537 271.73234 271.73234 187156.25 187156.25 8.5885441 8.5885441 9000 -5446.2573 -5446.2573 -5589.8628 -5589.8628 277.81463 277.81463 187034.97 187034.97 195.26409 195.26409 Loop time of 25.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.337 ns/day, 7.193 hours/ns, 38.617 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 97.68 Neigh | 0.18554 | 0.18554 | 0.18554 | 0.0 | 0.72 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25538 | 0.25538 | 0.25538 | 0.0 | 0.99 Other | | 0.05913 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526214 ave 526214 max 526214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526214 Ave neighs/atom = 131.554 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036121072861, Press = -0.800914611433751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5446.2573 -5446.2573 -5589.8628 -5589.8628 277.81463 277.81463 187034.97 187034.97 195.26409 195.26409 10000 -5450.783 -5450.783 -5592.8612 -5592.8612 274.85995 274.85995 186981.16 186981.16 44.572037 44.572037 Loop time of 32.429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.008 hours/ns, 30.837 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.537 | 31.537 | 31.537 | 0.0 | 97.25 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 0.83 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44139 | 0.44139 | 0.44139 | 0.0 | 1.36 Other | | 0.05934 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526836 ave 526836 max 526836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526836 Ave neighs/atom = 131.709 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919908287953, Press = -0.624421271588735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5450.783 -5450.783 -5592.8612 -5592.8612 274.85995 274.85995 186981.16 186981.16 44.572037 44.572037 11000 -5449.9191 -5449.9191 -5591.2202 -5591.2202 273.35659 273.35659 187346.49 187346.49 -276.8632 -276.8632 Loop time of 35.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.057 | 35.057 | 35.057 | 0.0 | 97.70 Neigh | 0.29225 | 0.29225 | 0.29225 | 0.0 | 0.81 Comm | 0.13144 | 0.13144 | 0.13144 | 0.0 | 0.37 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36198 | 0.36198 | 0.36198 | 0.0 | 1.01 Other | | 0.03904 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525842 ave 525842 max 525842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525842 Ave neighs/atom = 131.46 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.927959422167, Press = -1.7480777383244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5449.9191 -5449.9191 -5591.2202 -5591.2202 273.35659 273.35659 187346.49 187346.49 -276.8632 -276.8632 12000 -5452.7635 -5452.7635 -5591.056 -5591.056 267.5362 267.5362 187212.51 187212.51 -186.13714 -186.13714 Loop time of 34.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.794 | 33.794 | 33.794 | 0.0 | 98.18 Neigh | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.33 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27128 | 0.27128 | 0.27128 | 0.0 | 0.79 Other | | 0.09889 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525590 ave 525590 max 525590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525590 Ave neighs/atom = 131.398 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767466629017, Press = 0.302431269211989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5452.7635 -5452.7635 -5591.056 -5591.056 267.5362 267.5362 187212.51 187212.51 -186.13714 -186.13714 13000 -5451.5066 -5451.5066 -5589.3139 -5589.3139 266.59772 266.59772 187133.86 187133.86 61.35605 61.35605 Loop time of 33.4415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.903 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.78 | 32.78 | 32.78 | 0.0 | 98.02 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 0.53 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34599 | 0.34599 | 0.34599 | 0.0 | 1.03 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526116 ave 526116 max 526116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526116 Ave neighs/atom = 131.529 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.767796853075, Press = 0.525098197191697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5451.5066 -5451.5066 -5589.3139 -5589.3139 266.59772 266.59772 187133.86 187133.86 61.35605 61.35605 14000 -5445.3892 -5445.3892 -5586.2793 -5586.2793 272.5613 272.5613 187177.39 187177.39 155.59285 155.59285 Loop time of 33.377 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.961 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.694 | 32.694 | 32.694 | 0.0 | 97.95 Neigh | 0.20917 | 0.20917 | 0.20917 | 0.0 | 0.63 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32007 | 0.32007 | 0.32007 | 0.0 | 0.96 Other | | 0.04271 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525666 ave 525666 max 525666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525666 Ave neighs/atom = 131.417 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.678140318039, Press = -0.373204907580337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5445.3892 -5445.3892 -5586.2793 -5586.2793 272.5613 272.5613 187177.39 187177.39 155.59285 155.59285 15000 -5449.3924 -5449.3924 -5589.5032 -5589.5032 271.05367 271.05367 187242.98 187242.98 -94.691862 -94.691862 Loop time of 32.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.055 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.444 | 31.444 | 31.444 | 0.0 | 97.65 Neigh | 0.23512 | 0.23512 | 0.23512 | 0.0 | 0.73 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38172 | 0.38172 | 0.38172 | 0.0 | 1.19 Other | | 0.01879 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525408 ave 525408 max 525408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525408 Ave neighs/atom = 131.352 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.74425607221, Press = -1.75636555381372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5449.3924 -5449.3924 -5589.5032 -5589.5032 271.05367 271.05367 187242.98 187242.98 -94.691862 -94.691862 16000 -5450.1449 -5450.1449 -5590.6005 -5590.6005 271.72088 271.72088 187088.75 187088.75 -8.7563213 -8.7563213 Loop time of 31.4502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.796 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.743 | 30.743 | 30.743 | 0.0 | 97.75 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 0.72 Comm | 0.060465 | 0.060465 | 0.060465 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38192 | 0.38192 | 0.38192 | 0.0 | 1.21 Other | | 0.03899 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525738 ave 525738 max 525738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525738 Ave neighs/atom = 131.435 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.74878010163, Press = 0.00574073860964779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5450.1449 -5450.1449 -5590.6005 -5590.6005 271.72088 271.72088 187088.75 187088.75 -8.7563213 -8.7563213 17000 -5448.2927 -5448.2927 -5590.5147 -5590.5147 275.13799 275.13799 187114.11 187114.11 36.846666 36.846666 Loop time of 32.9036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.140 hours/ns, 30.392 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.035 | 32.035 | 32.035 | 0.0 | 97.36 Neigh | 0.29659 | 0.29659 | 0.29659 | 0.0 | 0.90 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37217 | 0.37217 | 0.37217 | 0.0 | 1.13 Other | | 0.07902 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526118 ave 526118 max 526118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526118 Ave neighs/atom = 131.53 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.773174021524, Press = 0.539149861195553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5448.2927 -5448.2927 -5590.5147 -5590.5147 275.13799 275.13799 187114.11 187114.11 36.846666 36.846666 18000 -5450.1594 -5450.1594 -5589.2473 -5589.2473 269.07492 269.07492 187239.85 187239.85 -187.80898 -187.80898 Loop time of 31.8784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.369 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.064 | 31.064 | 31.064 | 0.0 | 97.44 Neigh | 0.2826 | 0.2826 | 0.2826 | 0.0 | 0.89 Comm | 0.06071 | 0.06071 | 0.06071 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43261 | 0.43261 | 0.43261 | 0.0 | 1.36 Other | | 0.03857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527018 ave 527018 max 527018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527018 Ave neighs/atom = 131.755 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.705679345532, Press = 0.425740929007388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5450.1594 -5450.1594 -5589.2473 -5589.2473 269.07492 269.07492 187239.85 187239.85 -187.80898 -187.80898 19000 -5449.1078 -5449.1078 -5589.8979 -5589.8979 272.36804 272.36804 187168.22 187168.22 -84.597742 -84.597742 Loop time of 31.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.896 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.628 | 30.628 | 30.628 | 0.0 | 97.69 Neigh | 0.25091 | 0.25091 | 0.25091 | 0.0 | 0.80 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.13 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.25 Other | | 0.03905 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525342 ave 525342 max 525342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525342 Ave neighs/atom = 131.335 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.742634719066, Press = -0.474990896028149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5449.1078 -5449.1078 -5589.8979 -5589.8979 272.36804 272.36804 187168.22 187168.22 -84.597742 -84.597742 20000 -5451.9649 -5451.9649 -5592.5818 -5592.5818 272.03285 272.03285 187190.29 187190.29 -196.6842 -196.6842 Loop time of 30.3536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.945 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.532 | 29.532 | 29.532 | 0.0 | 97.29 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 0.87 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38092 | 0.38092 | 0.38092 | 0.0 | 1.25 Other | | 0.0578 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526286 ave 526286 max 526286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526286 Ave neighs/atom = 131.571 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.728256465544, Press = -0.177725184837905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5451.9649 -5451.9649 -5592.5818 -5592.5818 272.03285 272.03285 187190.29 187190.29 -196.6842 -196.6842 21000 -5444.6184 -5444.6184 -5589.645 -5589.645 280.56377 280.56377 186877.17 186877.17 377.77586 377.77586 Loop time of 30.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.557 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.99 | 29.99 | 29.99 | 0.0 | 97.64 Neigh | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.78 Comm | 0.08085 | 0.08085 | 0.08085 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 1.21 Other | | 0.03269 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525128 ave 525128 max 525128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525128 Ave neighs/atom = 131.282 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.80327567568, Press = -0.209306618534638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5444.6184 -5444.6184 -5589.645 -5589.645 280.56377 280.56377 186877.17 186877.17 377.77586 377.77586 22000 -5451.3574 -5451.3574 -5590.6678 -5590.6678 269.50554 269.50554 187010.56 187010.56 250.16951 250.16951 Loop time of 30.9892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.608 hours/ns, 32.269 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.281 | 30.281 | 30.281 | 0.0 | 97.71 Neigh | 0.23669 | 0.23669 | 0.23669 | 0.0 | 0.76 Comm | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.36 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.28108 | 0.28108 | 0.28108 | 0.0 | 0.91 Other | | 0.07906 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525888 ave 525888 max 525888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525888 Ave neighs/atom = 131.472 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805190079042, Press = -0.600149493623895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5451.3574 -5451.3574 -5590.6678 -5590.6678 269.50554 269.50554 187010.56 187010.56 250.16951 250.16951 23000 -5446.9573 -5446.9573 -5586.5309 -5586.5309 270.01475 270.01475 187010.11 187010.11 400.86145 400.86145 Loop time of 30.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 2.804 ns/day, 8.559 hours/ns, 32.456 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.146 | 30.146 | 30.146 | 0.0 | 97.84 Neigh | 0.25851 | 0.25851 | 0.25851 | 0.0 | 0.84 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2669 | 0.2669 | 0.2669 | 0.0 | 0.87 Other | | 0.01972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525584 ave 525584 max 525584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525584 Ave neighs/atom = 131.396 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.821831187058, Press = -0.0992699500579871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5446.9573 -5446.9573 -5586.5309 -5586.5309 270.01475 270.01475 187010.11 187010.11 400.86145 400.86145 24000 -5449.9946 -5449.9946 -5590.7884 -5590.7884 272.37509 272.37509 187220.03 187220.03 -249.45962 -249.45962 Loop time of 30.9662 on 1 procs for 1000 steps with 4000 atoms Performance: 2.790 ns/day, 8.602 hours/ns, 32.293 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.221 | 30.221 | 30.221 | 0.0 | 97.59 Neigh | 0.24788 | 0.24788 | 0.24788 | 0.0 | 0.80 Comm | 0.062497 | 0.062497 | 0.062497 | 0.0 | 0.20 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.39614 | 0.39614 | 0.39614 | 0.0 | 1.28 Other | | 0.03898 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526154 ave 526154 max 526154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526154 Ave neighs/atom = 131.538 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81453867396, Press = -0.418649833237924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5449.9946 -5449.9946 -5590.7884 -5590.7884 272.37509 272.37509 187220.03 187220.03 -249.45962 -249.45962 25000 -5447.6374 -5447.6374 -5588.8693 -5588.8693 273.22269 273.22269 187180.75 187180.75 -4.1823695 -4.1823695 Loop time of 30.6289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.649 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.967 | 29.967 | 29.967 | 0.0 | 97.84 Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 0.88 Comm | 0.061763 | 0.061763 | 0.061763 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31038 | 0.31038 | 0.31038 | 0.0 | 1.01 Other | | 0.01916 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525490 ave 525490 max 525490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525490 Ave neighs/atom = 131.373 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805763358204, Press = -0.490255629873835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5447.6374 -5447.6374 -5588.8693 -5588.8693 273.22269 273.22269 187180.75 187180.75 -4.1823695 -4.1823695 26000 -5449.3948 -5449.3948 -5592.4313 -5592.4313 276.71385 276.71385 187298.89 187298.89 -338.7821 -338.7821 Loop time of 30.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.497 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.02 | 30.02 | 30.02 | 0.0 | 97.56 Neigh | 0.23377 | 0.23377 | 0.23377 | 0.0 | 0.76 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34529 | 0.34529 | 0.34529 | 0.0 | 1.12 Other | | 0.05049 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526806 ave 526806 max 526806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526806 Ave neighs/atom = 131.702 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.79227523131, Press = 0.179092863954283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5449.3948 -5449.3948 -5592.4313 -5592.4313 276.71385 276.71385 187298.89 187298.89 -338.7821 -338.7821 27000 -5449.1903 -5449.1903 -5590.1442 -5590.1442 272.68495 272.68495 187239.18 187239.18 -147.13833 -147.13833 Loop time of 29.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.747 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.097 | 29.097 | 29.097 | 0.0 | 98.19 Neigh | 0.094898 | 0.094898 | 0.094898 | 0.0 | 0.32 Comm | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28807 | 0.28807 | 0.28807 | 0.0 | 0.97 Other | | 0.0594 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526684 ave 526684 max 526684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526684 Ave neighs/atom = 131.671 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.761019666158, Press = -0.0957591535316872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5449.1903 -5449.1903 -5590.1442 -5590.1442 272.68495 272.68495 187239.18 187239.18 -147.13833 -147.13833 28000 -5447.638 -5447.638 -5590.9147 -5590.9147 277.17857 277.17857 187114.12 187114.12 63.055902 63.055902 Loop time of 30.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.646 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.947 | 29.947 | 29.947 | 0.0 | 97.76 Neigh | 0.29301 | 0.29301 | 0.29301 | 0.0 | 0.96 Comm | 0.071367 | 0.071367 | 0.071367 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.92 Other | | 0.03914 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526148 ave 526148 max 526148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526148 Ave neighs/atom = 131.537 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.796130033196, Press = 0.248488531863515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5447.638 -5447.638 -5590.9147 -5590.9147 277.17857 277.17857 187114.12 187114.12 63.055902 63.055902 29000 -5451.7183 -5451.7183 -5592.2081 -5592.2081 271.78696 271.78696 186952.04 186952.04 41.482191 41.482191 Loop time of 29.8862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.460 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 98.23 Neigh | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.43 Comm | 0.080621 | 0.080621 | 0.080621 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.25765 | 0.25765 | 0.25765 | 0.0 | 0.86 Other | | 0.06261 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527164 ave 527164 max 527164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527164 Ave neighs/atom = 131.791 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.810518561562, Press = 0.312503861251063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5451.7183 -5451.7183 -5592.2081 -5592.2081 271.78696 271.78696 186952.04 186952.04 41.482191 41.482191 30000 -5449.9984 -5449.9984 -5590.8164 -5590.8164 272.42203 272.42203 187318.17 187318.17 -291.71628 -291.71628 Loop time of 30.9243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.794 ns/day, 8.590 hours/ns, 32.337 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.277 | 30.277 | 30.277 | 0.0 | 97.91 Neigh | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.78 Comm | 0.06199 | 0.06199 | 0.06199 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29443 | 0.29443 | 0.29443 | 0.0 | 0.95 Other | | 0.04976 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526854 ave 526854 max 526854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526854 Ave neighs/atom = 131.714 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.784811699797, Press = -0.0416016104638071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5449.9984 -5449.9984 -5590.8164 -5590.8164 272.42203 272.42203 187318.17 187318.17 -291.71628 -291.71628 31000 -5445.4245 -5445.4245 -5587.9638 -5587.9638 275.75198 275.75198 187359.53 187359.53 -353.35735 -353.35735 Loop time of 30.6491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.514 hours/ns, 32.627 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.007 | 30.007 | 30.007 | 0.0 | 97.91 Neigh | 0.17502 | 0.17502 | 0.17502 | 0.0 | 0.57 Comm | 0.089614 | 0.089614 | 0.089614 | 0.0 | 0.29 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.31471 | 0.31471 | 0.31471 | 0.0 | 1.03 Other | | 0.06241 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526344 ave 526344 max 526344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526344 Ave neighs/atom = 131.586 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838185124651, Press = 0.17293593959985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5445.4245 -5445.4245 -5587.9638 -5587.9638 275.75198 275.75198 187359.53 187359.53 -353.35735 -353.35735 32000 -5446.5976 -5446.5976 -5588.3698 -5588.3698 274.26794 274.26794 187215.62 187215.62 -231.0329 -231.0329 Loop time of 30.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 2.796 ns/day, 8.584 hours/ns, 32.360 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.238 | 30.238 | 30.238 | 0.0 | 97.85 Neigh | 0.23059 | 0.23059 | 0.23059 | 0.0 | 0.75 Comm | 0.081735 | 0.081735 | 0.081735 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 0.95 Other | | 0.05937 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526004 ave 526004 max 526004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526004 Ave neighs/atom = 131.501 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.847671840088, Press = -0.0700141923594539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5446.5976 -5446.5976 -5588.3698 -5588.3698 274.26794 274.26794 187215.62 187215.62 -231.0329 -231.0329 33000 -5454.5209 -5454.5209 -5594.1747 -5594.1747 270.16981 270.16981 187391.54 187391.54 -539.96557 -539.96557 Loop time of 30.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.091 | 30.091 | 30.091 | 0.0 | 97.83 Neigh | 0.23647 | 0.23647 | 0.23647 | 0.0 | 0.77 Comm | 0.071332 | 0.071332 | 0.071332 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34016 | 0.34016 | 0.34016 | 0.0 | 1.11 Other | | 0.01889 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526218 ave 526218 max 526218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526218 Ave neighs/atom = 131.554 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.816202721816, Press = -0.245716979028534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5454.5209 -5454.5209 -5594.1747 -5594.1747 270.16981 270.16981 187391.54 187391.54 -539.96557 -539.96557 34000 -5448.3085 -5448.3085 -5588.8779 -5588.8779 271.94093 271.94093 187364.14 187364.14 -287.30199 -287.30199 Loop time of 29.8283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.286 hours/ns, 33.525 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.211 | 29.211 | 29.211 | 0.0 | 97.93 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 0.46 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.22 Other | | 0.0594 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525204 ave 525204 max 525204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525204 Ave neighs/atom = 131.301 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.779283521229, Press = -0.143240597824988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5448.3085 -5448.3085 -5588.8779 -5588.8779 271.94093 271.94093 187364.14 187364.14 -287.30199 -287.30199 35000 -5450.7873 -5450.7873 -5591.7085 -5591.7085 272.62158 272.62158 187037.75 187037.75 71.767238 71.767238 Loop time of 31.1256 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.128 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.297 | 30.297 | 30.297 | 0.0 | 97.34 Neigh | 0.31372 | 0.31372 | 0.31372 | 0.0 | 1.01 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.08 Other | | 0.05243 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526442 ave 526442 max 526442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526442 Ave neighs/atom = 131.611 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83573192294, Press = 0.214358383552336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5450.7873 -5450.7873 -5591.7085 -5591.7085 272.62158 272.62158 187037.75 187037.75 71.767238 71.767238 36000 -5445.6125 -5445.6125 -5587.98 -5587.98 275.41967 275.41967 187319.53 187319.53 -348.98713 -348.98713 Loop time of 36.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.367 ns/day, 10.138 hours/ns, 27.400 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.876 | 35.876 | 35.876 | 0.0 | 98.30 Neigh | 0.21989 | 0.21989 | 0.21989 | 0.0 | 0.60 Comm | 0.080315 | 0.080315 | 0.080315 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 0.82 Other | | 0.01867 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525906 ave 525906 max 525906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525906 Ave neighs/atom = 131.476 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826681259633, Press = -0.168283924065607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5445.6125 -5445.6125 -5587.98 -5587.98 275.41967 275.41967 187319.53 187319.53 -348.98713 -348.98713 37000 -5447.1901 -5447.1901 -5589.5922 -5589.5922 275.48638 275.48638 187207.11 187207.11 -128.28394 -128.28394 Loop time of 35.7475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.930 hours/ns, 27.974 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.008 | 35.008 | 35.008 | 0.0 | 97.93 Neigh | 0.29824 | 0.29824 | 0.29824 | 0.0 | 0.83 Comm | 0.080413 | 0.080413 | 0.080413 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30179 | 0.30179 | 0.30179 | 0.0 | 0.84 Other | | 0.05862 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525726 ave 525726 max 525726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525726 Ave neighs/atom = 131.431 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.807975567723, Press = -0.263066349964503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5447.1901 -5447.1901 -5589.5922 -5589.5922 275.48638 275.48638 187207.11 187207.11 -128.28394 -128.28394 38000 -5452.004 -5452.004 -5592.3021 -5592.3021 271.41624 271.41624 187093.27 187093.27 73.857401 73.857401 Loop time of 35.3959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.441 ns/day, 9.832 hours/ns, 28.252 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.612 | 34.612 | 34.612 | 0.0 | 97.79 Neigh | 0.25438 | 0.25438 | 0.25438 | 0.0 | 0.72 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46043 | 0.46043 | 0.46043 | 0.0 | 1.30 Other | | 0.02868 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526288 ave 526288 max 526288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526288 Ave neighs/atom = 131.572 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.804132395299, Press = 0.0276359927756689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5452.004 -5452.004 -5592.3021 -5592.3021 271.41624 271.41624 187093.27 187093.27 73.857401 73.857401 39000 -5454.0524 -5454.0524 -5595.8433 -5595.8433 274.30417 274.30417 187180.98 187180.98 -286.89433 -286.89433 Loop time of 34.699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.639 hours/ns, 28.819 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.915 | 33.915 | 33.915 | 0.0 | 97.74 Neigh | 0.28928 | 0.28928 | 0.28928 | 0.0 | 0.83 Comm | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.31565 | 0.31565 | 0.31565 | 0.0 | 0.91 Other | | 0.03882 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526112 ave 526112 max 526112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526112 Ave neighs/atom = 131.528 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775165774919, Press = -0.0922322378106681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5454.0524 -5454.0524 -5595.8433 -5595.8433 274.30417 274.30417 187180.98 187180.98 -286.89433 -286.89433 40000 -5446.4127 -5446.4127 -5590.6691 -5590.6691 279.0739 279.0739 187160.49 187160.49 7.8494998 7.8494998 Loop time of 33.8065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.391 hours/ns, 29.580 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.069 | 33.069 | 33.069 | 0.0 | 97.82 Neigh | 0.27887 | 0.27887 | 0.27887 | 0.0 | 0.82 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3197 | 0.3197 | 0.3197 | 0.0 | 0.95 Other | | 0.0387 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526042 ave 526042 max 526042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526042 Ave neighs/atom = 131.511 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.744101771052, Press = -0.378674659266097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5446.4127 -5446.4127 -5590.6691 -5590.6691 279.0739 279.0739 187160.49 187160.49 7.8494998 7.8494998 41000 -5447.0407 -5447.0407 -5590.9919 -5590.9919 278.48332 278.48332 186914 186914 192.22989 192.22989 Loop time of 35.0575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.738 hours/ns, 28.525 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.137 | 34.137 | 34.137 | 0.0 | 97.38 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 0.82 Comm | 0.12076 | 0.12076 | 0.12076 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45149 | 0.45149 | 0.45149 | 0.0 | 1.29 Other | | 0.05872 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526676 ave 526676 max 526676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526676 Ave neighs/atom = 131.669 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.734835249115, Press = 0.399603551283706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5447.0407 -5447.0407 -5590.9919 -5590.9919 278.48332 278.48332 186914 186914 192.22989 192.22989 42000 -5450.5777 -5450.5777 -5594.8513 -5594.8513 279.10707 279.10707 186838.6 186838.6 122.36925 122.36925 Loop time of 34.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.620 hours/ns, 28.874 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.814 | 33.814 | 33.814 | 0.0 | 97.63 Neigh | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.84 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3495 | 0.3495 | 0.3495 | 0.0 | 1.01 Other | | 0.0788 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527410 ave 527410 max 527410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527410 Ave neighs/atom = 131.852 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.757041027588, Press = 0.342832777844934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5450.5777 -5450.5777 -5594.8513 -5594.8513 279.10707 279.10707 186838.6 186838.6 122.36925 122.36925 43000 -5440.7196 -5440.7196 -5585.4623 -5585.4623 280.01464 280.01464 187168.7 187168.7 158.87187 158.87187 Loop time of 34.7189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.644 hours/ns, 28.803 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.944 | 33.944 | 33.944 | 0.0 | 97.77 Neigh | 0.31594 | 0.31594 | 0.31594 | 0.0 | 0.91 Comm | 0.060201 | 0.060201 | 0.060201 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37991 | 0.37991 | 0.37991 | 0.0 | 1.09 Other | | 0.01861 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525980 ave 525980 max 525980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525980 Ave neighs/atom = 131.495 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.77580231375, Press = -0.138621993599781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5440.7196 -5440.7196 -5585.4623 -5585.4623 280.01464 280.01464 187168.7 187168.7 158.87187 158.87187 44000 -5449.5784 -5449.5784 -5589.5232 -5589.5232 270.73269 270.73269 187240.29 187240.29 -37.710364 -37.710364 Loop time of 34.8005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.735 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.161 | 34.161 | 34.161 | 0.0 | 98.16 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 0.74 Comm | 0.080623 | 0.080623 | 0.080623 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2419 | 0.2419 | 0.2419 | 0.0 | 0.70 Other | | 0.05876 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525360 ave 525360 max 525360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525360 Ave neighs/atom = 131.34 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817356225953, Press = -0.322497388439189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5449.5784 -5449.5784 -5589.5232 -5589.5232 270.73269 270.73269 187240.29 187240.29 -37.710364 -37.710364 45000 -5451.0608 -5451.0608 -5590.8913 -5590.8913 270.51158 270.51158 187147.42 187147.42 -105.00354 -105.00354 Loop time of 33.6838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.357 hours/ns, 29.688 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.884 | 32.884 | 32.884 | 0.0 | 97.63 Neigh | 0.25958 | 0.25958 | 0.25958 | 0.0 | 0.77 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40113 | 0.40113 | 0.40113 | 0.0 | 1.19 Other | | 0.03889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526116 ave 526116 max 526116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526116 Ave neighs/atom = 131.529 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845236477682, Press = -0.287963575889306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5451.0608 -5451.0608 -5590.8913 -5590.8913 270.51158 270.51158 187147.42 187147.42 -105.00354 -105.00354 46000 -5447.4916 -5447.4916 -5588.4521 -5588.4521 272.69757 272.69757 187364.63 187364.63 -224.27147 -224.27147 Loop time of 34.8621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.684 hours/ns, 28.684 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.107 | 34.107 | 34.107 | 0.0 | 97.83 Neigh | 0.2289 | 0.2289 | 0.2289 | 0.0 | 0.66 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37733 | 0.37733 | 0.37733 | 0.0 | 1.08 Other | | 0.03905 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526514 ave 526514 max 526514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526514 Ave neighs/atom = 131.629 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867281173791, Press = 0.206735906847745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5447.4916 -5447.4916 -5588.4521 -5588.4521 272.69757 272.69757 187364.63 187364.63 -224.27147 -224.27147 47000 -5451.3039 -5451.3039 -5590.4224 -5590.4224 269.13427 269.13427 187100.58 187100.58 -116.50294 -116.50294 Loop time of 34.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.471 ns/day, 9.713 hours/ns, 28.599 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.271 | 34.271 | 34.271 | 0.0 | 98.01 Neigh | 0.3278 | 0.3278 | 0.3278 | 0.0 | 0.94 Comm | 0.080364 | 0.080364 | 0.080364 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26881 | 0.26881 | 0.26881 | 0.0 | 0.77 Other | | 0.01847 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527132 ave 527132 max 527132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527132 Ave neighs/atom = 131.783 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872134729856, Press = 0.162806622479613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5451.3039 -5451.3039 -5590.4224 -5590.4224 269.13427 269.13427 187100.58 187100.58 -116.50294 -116.50294 48000 -5447.0531 -5447.0531 -5589.2903 -5589.2903 275.16756 275.16756 187161.86 187161.86 -38.696484 -38.696484 Loop time of 32.7543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.638 ns/day, 9.098 hours/ns, 30.530 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.119 | 32.119 | 32.119 | 0.0 | 98.06 Neigh | 0.25757 | 0.25757 | 0.25757 | 0.0 | 0.79 Comm | 0.080258 | 0.080258 | 0.080258 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25948 | 0.25948 | 0.25948 | 0.0 | 0.79 Other | | 0.03844 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526614 ave 526614 max 526614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526614 Ave neighs/atom = 131.654 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.904408117809, Press = 0.254742454449644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -5447.0531 -5447.0531 -5589.2903 -5589.2903 275.16756 275.16756 187161.86 187161.86 -38.696484 -38.696484 49000 -5450.1284 -5450.1284 -5590.1946 -5590.1946 270.96772 270.96772 187086.29 187086.29 237.71561 237.71561 Loop time of 34.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.502 hours/ns, 29.232 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.326 | 33.326 | 33.326 | 0.0 | 97.42 Neigh | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.88 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.41 Output | 0.020075 | 0.020075 | 0.020075 | 0.0 | 0.06 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 1.06 Other | | 0.05848 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525966 ave 525966 max 525966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525966 Ave neighs/atom = 131.492 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939125582345, Press = 0.0979777357197937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5450.1284 -5450.1284 -5590.1946 -5590.1946 270.96772 270.96772 187086.29 187086.29 237.71561 237.71561 50000 -5447.3082 -5447.3082 -5588.1666 -5588.1666 272.50018 272.50018 187126.55 187126.55 102.29536 102.29536 Loop time of 35.4096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.440 ns/day, 9.836 hours/ns, 28.241 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.746 | 34.746 | 34.746 | 0.0 | 98.13 Neigh | 0.215 | 0.215 | 0.215 | 0.0 | 0.61 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25916 | 0.25916 | 0.25916 | 0.0 | 0.73 Other | | 0.03888 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 525650 ave 525650 max 525650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 525650 Ave neighs/atom = 131.412 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.944205572652, Press = -0.0648442919250244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5447.3082 -5447.3082 -5588.1666 -5588.1666 272.50018 272.50018 187126.55 187126.55 102.29536 102.29536 51000 -5448.349 -5448.349 -5591.2525 -5591.2525 276.45652 276.45652 186865.14 186865.14 392.83035 392.83035 Loop time of 31.9048 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.343 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.312 | 31.312 | 31.312 | 0.0 | 98.14 Neigh | 0.25674 | 0.25674 | 0.25674 | 0.0 | 0.80 Comm | 0.080398 | 0.080398 | 0.080398 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21656 | 0.21656 | 0.21656 | 0.0 | 0.68 Other | | 0.0387 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 526414 ave 526414 max 526414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526414 Ave neighs/atom = 131.603 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 187141.125483034 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0