# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863848514854908*${_u_distance} variable latticeconst_converted equal 2.863848514854908*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221968 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23488.2210722736 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23488.2210722736*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23488.2210722736 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8278.7406 -8278.7406 -8354.488 -8354.488 293.15 293.15 23488.221 23488.221 3444.5903 3444.5903 1000 -8202.415 -8202.415 -8280.3687 -8280.3687 301.68889 301.68889 23658.148 23658.148 1766.6025 1766.6025 Loop time of 93.5451 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.985 hours/ns, 10.690 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.622 | 92.622 | 92.622 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32151 | 0.32151 | 0.32151 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.55395 | 0.55395 | 0.55395 | 0.0 | 0.59 Other | | 0.04717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8202.415 -8202.415 -8280.3687 -8280.3687 301.68889 301.68889 23658.148 23658.148 1766.6025 1766.6025 2000 -8200.2161 -8200.2161 -8277.3636 -8277.3636 298.56876 298.56876 23678.147 23678.147 645.44216 645.44216 Loop time of 98.8917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.874 ns/day, 27.470 hours/ns, 10.112 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.327 | 98.327 | 98.327 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27804 | 0.27804 | 0.27804 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23927 | 0.23927 | 0.23927 | 0.0 | 0.24 Other | | 0.04704 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209078 Ave neighs/atom = 604.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8200.2161 -8200.2161 -8277.3636 -8277.3636 298.56876 298.56876 23678.147 23678.147 645.44216 645.44216 3000 -8204.7262 -8204.7262 -8277.3272 -8277.3272 280.97324 280.97324 23686.204 23686.204 -27.21634 -27.21634 Loop time of 96.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.827 hours/ns, 10.354 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.962 | 95.962 | 95.962 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21458 | 0.21458 | 0.21458 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32619 | 0.32619 | 0.32619 | 0.0 | 0.34 Other | | 0.0761 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20808e+06 ave 1.20808e+06 max 1.20808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208082 Ave neighs/atom = 604.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8204.7262 -8204.7262 -8277.3272 -8277.3272 280.97324 280.97324 23686.204 23686.204 -27.21634 -27.21634 4000 -8200.0802 -8200.0802 -8275.2949 -8275.2949 291.08882 291.08882 23710.048 23710.048 -1324.5987 -1324.5987 Loop time of 95.7545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.598 hours/ns, 10.443 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.988 | 94.988 | 94.988 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39385 | 0.39385 | 0.39385 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35648 | 0.35648 | 0.35648 | 0.0 | 0.37 Other | | 0.01594 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20733e+06 ave 1.20733e+06 max 1.20733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207326 Ave neighs/atom = 603.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8200.0802 -8200.0802 -8275.2949 -8275.2949 291.08882 291.08882 23710.048 23710.048 -1324.5987 -1324.5987 5000 -8204.2078 -8204.2078 -8279.2053 -8279.2053 290.24835 290.24835 23710.685 23710.685 -1955.9525 -1955.9525 Loop time of 95.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.589 hours/ns, 10.447 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.743 | 94.743 | 94.743 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42461 | 0.42461 | 0.42461 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47695 | 0.47695 | 0.47695 | 0.0 | 0.50 Other | | 0.0764 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20504e+06 ave 1.20504e+06 max 1.20504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205042 Ave neighs/atom = 602.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 288.854264631522, Press = 311.864937620638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8204.2078 -8204.2078 -8279.2053 -8279.2053 290.24835 290.24835 23710.685 23710.685 -1955.9525 -1955.9525 6000 -8200.9863 -8200.9863 -8277.8222 -8277.8222 297.36274 297.36274 23721.34 23721.34 -2438.8257 -2438.8257 Loop time of 95.3706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.492 hours/ns, 10.485 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.899 | 94.899 | 94.899 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15485 | 0.15485 | 0.15485 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27084 | 0.27084 | 0.27084 | 0.0 | 0.28 Other | | 0.04602 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20608e+06 ave 1.20608e+06 max 1.20608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206078 Ave neighs/atom = 603.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.656581434062, Press = -23.5399997202888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8200.9863 -8200.9863 -8277.8222 -8277.8222 297.36274 297.36274 23721.34 23721.34 -2438.8257 -2438.8257 7000 -8202.1616 -8202.1616 -8276.9331 -8276.9331 289.37367 289.37367 23702.478 23702.478 -1073.6611 -1073.6611 Loop time of 95.4237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.507 hours/ns, 10.480 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.654 | 94.654 | 94.654 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3637 | 0.3637 | 0.3637 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 0.38 Other | | 0.04587 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20624e+06 ave 1.20624e+06 max 1.20624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206244 Ave neighs/atom = 603.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.473104291858, Press = -31.9497864463784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8202.1616 -8202.1616 -8276.9331 -8276.9331 289.37367 289.37367 23702.478 23702.478 -1073.6611 -1073.6611 8000 -8202.9437 -8202.9437 -8279.7725 -8279.7725 297.33523 297.33523 23675.117 23675.117 539.04998 539.04998 Loop time of 95.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.471 hours/ns, 10.494 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.556 | 94.556 | 94.556 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27387 | 0.27387 | 0.27387 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45007 | 0.45007 | 0.45007 | 0.0 | 0.47 Other | | 0.01594 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2073e+06 ave 1.2073e+06 max 1.2073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207296 Ave neighs/atom = 603.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480937191185, Press = -6.06433146261482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8202.9437 -8202.9437 -8279.7725 -8279.7725 297.33523 297.33523 23675.117 23675.117 539.04998 539.04998 9000 -8201.4573 -8201.4573 -8278.256 -8278.256 297.2189 297.2189 23678.798 23678.798 479.54894 479.54894 Loop time of 94.3791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.216 hours/ns, 10.596 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.76 | 93.76 | 93.76 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.45012 | 0.45012 | 0.45012 | 0.0 | 0.48 Other | | 0.01565 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20926e+06 ave 1.20926e+06 max 1.20926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209264 Ave neighs/atom = 604.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.616396358585, Press = 6.97551924696394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8201.4573 -8201.4573 -8278.256 -8278.256 297.2189 297.2189 23678.798 23678.798 479.54894 479.54894 10000 -8203.5816 -8203.5816 -8279.1948 -8279.1948 292.63091 292.63091 23671.286 23671.286 804.02383 804.02383 Loop time of 89.1069 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.752 hours/ns, 11.222 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.558 | 88.558 | 88.558 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26361 | 0.26361 | 0.26361 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26943 | 0.26943 | 0.26943 | 0.0 | 0.30 Other | | 0.0157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20868e+06 ave 1.20868e+06 max 1.20868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208682 Ave neighs/atom = 604.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354193960263, Press = 5.98617265165272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8203.5816 -8203.5816 -8279.1948 -8279.1948 292.63091 292.63091 23671.286 23671.286 804.02383 804.02383 11000 -8199.114 -8199.114 -8275.9688 -8275.9688 297.43611 297.43611 23675.826 23675.826 1029.4477 1029.4477 Loop time of 91.5779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.438 hours/ns, 10.920 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.114 | 91.114 | 91.114 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26447 | 0.26447 | 0.26447 | 0.0 | 0.29 Other | | 0.04588 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20902e+06 ave 1.20902e+06 max 1.20902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209018 Ave neighs/atom = 604.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564989181506, Press = 6.73715083187589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8199.114 -8199.114 -8275.9688 -8275.9688 297.43611 297.43611 23675.826 23675.826 1029.4477 1029.4477 12000 -8205.7097 -8205.7097 -8279.0371 -8279.0371 283.78437 283.78437 23662.767 23662.767 1330.9223 1330.9223 Loop time of 86.8724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.995 ns/day, 24.131 hours/ns, 11.511 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.234 | 86.234 | 86.234 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40942 | 0.40942 | 0.40942 | 0.0 | 0.47 Other | | 0.08601 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2089e+06 ave 1.2089e+06 max 1.2089e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208904 Ave neighs/atom = 604.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.230196709642, Press = 9.16861404755169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8205.7097 -8205.7097 -8279.0371 -8279.0371 283.78437 283.78437 23662.767 23662.767 1330.9223 1330.9223 13000 -8202.7093 -8202.7093 -8279.3606 -8279.3606 296.64858 296.64858 23680.086 23680.086 190.90991 190.90991 Loop time of 86.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.031 hours/ns, 11.559 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.947 | 85.947 | 85.947 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17332 | 0.17332 | 0.17332 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37737 | 0.37737 | 0.37737 | 0.0 | 0.44 Other | | 0.01596 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20933e+06 ave 1.20933e+06 max 1.20933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209330 Ave neighs/atom = 604.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180473725298, Press = 11.5833001138026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8202.7093 -8202.7093 -8279.3606 -8279.3606 296.64858 296.64858 23680.086 23680.086 190.90991 190.90991 14000 -8204.2379 -8204.2379 -8279.1259 -8279.1259 289.82417 289.82417 23690.994 23690.994 -570.26392 -570.26392 Loop time of 89.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.818 hours/ns, 11.193 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.633 | 88.633 | 88.633 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38322 | 0.38322 | 0.38322 | 0.0 | 0.43 Other | | 0.1259 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20881e+06 ave 1.20881e+06 max 1.20881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208814 Ave neighs/atom = 604.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919947184484, Press = 9.37781453317264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8204.2379 -8204.2379 -8279.1259 -8279.1259 289.82417 289.82417 23690.994 23690.994 -570.26392 -570.26392 15000 -8202.9045 -8202.9045 -8277.724 -8277.724 289.55934 289.55934 23709.564 23709.564 -1733.3966 -1733.3966 Loop time of 82.5901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.942 hours/ns, 12.108 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.923 | 81.923 | 81.923 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30077 | 0.30077 | 0.30077 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29019 | 0.29019 | 0.29019 | 0.0 | 0.35 Other | | 0.07577 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20851e+06 ave 1.20851e+06 max 1.20851e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208512 Ave neighs/atom = 604.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.045714304647, Press = 6.30352368786504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8202.9045 -8202.9045 -8277.724 -8277.724 289.55934 289.55934 23709.564 23709.564 -1733.3966 -1733.3966 16000 -8201.6653 -8201.6653 -8277.939 -8277.939 295.18682 295.18682 23721.996 23721.996 -2571.535 -2571.535 Loop time of 81.3474 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.597 hours/ns, 12.293 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.768 | 80.768 | 80.768 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31221 | 0.31221 | 0.31221 | 0.0 | 0.38 Other | | 0.09595 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20736e+06 ave 1.20736e+06 max 1.20736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207356 Ave neighs/atom = 603.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.999022595923, Press = 2.9980580636233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8201.6653 -8201.6653 -8277.939 -8277.939 295.18682 295.18682 23721.996 23721.996 -2571.535 -2571.535 17000 -8203.6976 -8203.6976 -8278.4593 -8278.4593 289.33534 289.33534 23725.048 23725.048 -2889.5666 -2889.5666 Loop time of 80.5569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.377 hours/ns, 12.414 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.968 | 79.968 | 79.968 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.25 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.37048 | 0.37048 | 0.37048 | 0.0 | 0.46 Other | | 0.01561 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20699e+06 ave 1.20699e+06 max 1.20699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206990 Ave neighs/atom = 603.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.984811199395, Press = -1.5976343632374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8203.6976 -8203.6976 -8278.4593 -8278.4593 289.33534 289.33534 23725.048 23725.048 -2889.5666 -2889.5666 18000 -8199.4329 -8199.4329 -8277.2872 -8277.2872 301.30416 301.30416 23702.513 23702.513 -1052.5611 -1052.5611 Loop time of 75.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.144 ns/day, 20.986 hours/ns, 13.236 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.05 | 75.05 | 75.05 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27107 | 0.27107 | 0.27107 | 0.0 | 0.36 Other | | 0.05596 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20659e+06 ave 1.20659e+06 max 1.20659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206594 Ave neighs/atom = 603.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887483681457, Press = -2.64430978865043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8199.4329 -8199.4329 -8277.2872 -8277.2872 301.30416 301.30416 23702.513 23702.513 -1052.5611 -1052.5611 19000 -8203.2251 -8203.2251 -8278.3377 -8278.3377 290.69338 290.69338 23677.167 23677.167 530.21769 530.21769 Loop time of 70.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.598 hours/ns, 14.174 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.182 | 70.182 | 70.182 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23042 | 0.23042 | 0.23042 | 0.0 | 0.33 Other | | 0.01571 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207220 Ave neighs/atom = 603.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.976756178733, Press = 0.374568976200463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8203.2251 -8203.2251 -8278.3377 -8278.3377 290.69338 290.69338 23677.167 23677.167 530.21769 530.21769 20000 -8202.7951 -8202.7951 -8277.2808 -8277.2808 288.26744 288.26744 23675.493 23675.493 730.57757 730.57757 Loop time of 68.3192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.978 hours/ns, 14.637 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.842 | 67.842 | 67.842 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29871 | 0.29871 | 0.29871 | 0.0 | 0.44 Other | | 0.03582 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20798e+06 ave 1.20798e+06 max 1.20798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207976 Ave neighs/atom = 603.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.143317661692, Press = 0.977536408324175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8202.7951 -8202.7951 -8277.2808 -8277.2808 288.26744 288.26744 23675.493 23675.493 730.57757 730.57757 21000 -8198.3184 -8198.3184 -8275.7553 -8275.7553 299.68871 299.68871 23676.156 23676.156 1064.2466 1064.2466 Loop time of 65.8449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.290 hours/ns, 15.187 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.245 | 65.245 | 65.245 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28323 | 0.28323 | 0.28323 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26058 | 0.26058 | 0.26058 | 0.0 | 0.40 Other | | 0.05595 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20833e+06 ave 1.20833e+06 max 1.20833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208334 Ave neighs/atom = 604.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.255924026277, Press = 1.34229446720312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8198.3184 -8198.3184 -8275.7553 -8275.7553 299.68871 299.68871 23676.156 23676.156 1064.2466 1064.2466 22000 -8202.354 -8202.354 -8277.8079 -8277.8079 292.01431 292.01431 23653.66 23653.66 2278.2795 2278.2795 Loop time of 62.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.321 hours/ns, 16.037 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.998 | 61.998 | 61.998 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14907 | 0.14907 | 0.14907 | 0.0 | 0.24 Other | | 0.05593 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20812e+06 ave 1.20812e+06 max 1.20812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208124 Ave neighs/atom = 604.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305295613433, Press = 4.17803769489189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8202.354 -8202.354 -8277.8079 -8277.8079 292.01431 292.01431 23653.66 23653.66 2278.2795 2278.2795 23000 -8202.4373 -8202.4373 -8278.1721 -8278.1721 293.10146 293.10146 23667.085 23667.085 1279.4186 1279.4186 Loop time of 62.9511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.486 hours/ns, 15.885 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.58 | 62.58 | 62.58 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17203 | 0.17203 | 0.17203 | 0.0 | 0.27 Other | | 0.05589 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20953e+06 ave 1.20953e+06 max 1.20953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209534 Ave neighs/atom = 604.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.312173673867, Press = 6.74478277826157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8202.4373 -8202.4373 -8278.1721 -8278.1721 293.10146 293.10146 23667.085 23667.085 1279.4186 1279.4186 24000 -8202.3618 -8202.3618 -8279.3635 -8279.3635 298.00443 298.00443 23698.955 23698.955 -1024.9702 -1024.9702 Loop time of 62.053 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.237 hours/ns, 16.115 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.725 | 61.725 | 61.725 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18968 | 0.18968 | 0.18968 | 0.0 | 0.31 Other | | 0.01556 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20893e+06 ave 1.20893e+06 max 1.20893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208926 Ave neighs/atom = 604.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26388929799, Press = 5.00849231204394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8202.3618 -8202.3618 -8279.3635 -8279.3635 298.00443 298.00443 23698.955 23698.955 -1024.9702 -1024.9702 25000 -8200.5595 -8200.5595 -8276.6672 -8276.6672 294.54456 294.54456 23708.569 23708.569 -1413.6207 -1413.6207 Loop time of 61.5194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.404 ns/day, 17.089 hours/ns, 16.255 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.091 | 61.091 | 61.091 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.44 Other | | 0.01559 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20773e+06 ave 1.20773e+06 max 1.20773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207728 Ave neighs/atom = 603.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.329459312208, Press = 2.9192547857343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8200.5595 -8200.5595 -8276.6672 -8276.6672 294.54456 294.54456 23708.569 23708.569 -1413.6207 -1413.6207 26000 -8202.1449 -8202.1449 -8277.9766 -8277.9766 293.47633 293.47633 23698.032 23698.032 -899.03056 -899.03056 Loop time of 59.2916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.457 ns/day, 16.470 hours/ns, 16.866 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.003 | 59.003 | 59.003 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.22 Other | | 0.01554 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20712e+06 ave 1.20712e+06 max 1.20712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207120 Ave neighs/atom = 603.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.356814576884, Press = 1.76039992262309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8202.1449 -8202.1449 -8277.9766 -8277.9766 293.47633 293.47633 23698.032 23698.032 -899.03056 -899.03056 27000 -8201.4876 -8201.4876 -8277.2847 -8277.2847 293.34268 293.34268 23686.483 23686.483 -1.8736792 -1.8736792 Loop time of 57.6812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.023 hours/ns, 17.337 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.463 | 57.463 | 57.463 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062632 | 0.062632 | 0.062632 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.21 Other | | 0.03565 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20784e+06 ave 1.20784e+06 max 1.20784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207838 Ave neighs/atom = 603.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478490927416, Press = 1.03505697440394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8201.4876 -8201.4876 -8277.2847 -8277.2847 293.34268 293.34268 23686.483 23686.483 -1.8736792 -1.8736792 28000 -8199.1748 -8199.1748 -8276.1367 -8276.1367 297.85049 297.85049 23691.941 23691.941 -179.24948 -179.24948 Loop time of 58.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 1.470 ns/day, 16.331 hours/ns, 17.010 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.383 | 58.383 | 58.383 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23963 | 0.23963 | 0.23963 | 0.0 | 0.41 Other | | 0.05574 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20846e+06 ave 1.20846e+06 max 1.20846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208464 Ave neighs/atom = 604.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503912590073, Press = 1.3053760713475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8199.1748 -8199.1748 -8276.1367 -8276.1367 297.85049 297.85049 23691.941 23691.941 -179.24948 -179.24948 29000 -8202.3292 -8202.3292 -8278.0406 -8278.0406 293.0108 293.0108 23688.572 23688.572 -210.94415 -210.94415 Loop time of 58.6478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.278 | 58.278 | 58.278 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 0.39 Other | | 0.01626 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20772e+06 ave 1.20772e+06 max 1.20772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207722 Ave neighs/atom = 603.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.608446382031, Press = 0.846512216659477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8202.3292 -8202.3292 -8278.0406 -8278.0406 293.0108 293.0108 23688.572 23688.572 -210.94415 -210.94415 30000 -8200.5261 -8200.5261 -8278.3001 -8278.3001 300.99369 300.99369 23692.091 23692.091 -382.0895 -382.0895 Loop time of 59.6526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.570 hours/ns, 16.764 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.345 | 59.345 | 59.345 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.25 Other | | 0.05562 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20775e+06 ave 1.20775e+06 max 1.20775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207750 Ave neighs/atom = 603.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.57548648215, Press = 0.771111328656235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8200.5261 -8200.5261 -8278.3001 -8278.3001 300.99369 300.99369 23692.091 23692.091 -382.0895 -382.0895 31000 -8201.9862 -8201.9862 -8278.8675 -8278.8675 297.53869 297.53869 23686.023 23686.023 -86.804213 -86.804213 Loop time of 59.2279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.459 ns/day, 16.452 hours/ns, 16.884 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.709 | 58.709 | 58.709 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21298 | 0.21298 | 0.21298 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27037 | 0.27037 | 0.27037 | 0.0 | 0.46 Other | | 0.03584 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20788e+06 ave 1.20788e+06 max 1.20788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207884 Ave neighs/atom = 603.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.553623904045, Press = 0.117678312783382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8201.9862 -8201.9862 -8278.8675 -8278.8675 297.53869 297.53869 23686.023 23686.023 -86.804213 -86.804213 32000 -8202.2057 -8202.2057 -8277.1193 -8277.1193 289.92347 289.92347 23681.717 23681.717 337.2541 337.2541 Loop time of 57.8839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.079 hours/ns, 17.276 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.445 | 57.445 | 57.445 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19293 | 0.19293 | 0.19293 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19006 | 0.19006 | 0.19006 | 0.0 | 0.33 Other | | 0.05574 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20853e+06 ave 1.20853e+06 max 1.20853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208534 Ave neighs/atom = 604.267 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.556705221023, Press = 0.18464730959597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8202.2057 -8202.2057 -8277.1193 -8277.1193 289.92347 289.92347 23681.717 23681.717 337.2541 337.2541 33000 -8201.5273 -8201.5273 -8278.3817 -8278.3817 297.4346 297.4346 23673.117 23673.117 924.88641 924.88641 Loop time of 58.2463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.180 hours/ns, 17.168 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.718 | 57.718 | 57.718 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22333 | 0.22333 | 0.22333 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2697 | 0.2697 | 0.2697 | 0.0 | 0.46 Other | | 0.0356 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20782e+06 ave 1.20782e+06 max 1.20782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207818 Ave neighs/atom = 603.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.6056618396, Press = -0.745271097311519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8201.5273 -8201.5273 -8278.3817 -8278.3817 297.4346 297.4346 23673.117 23673.117 924.88641 924.88641 34000 -8196.6615 -8196.6615 -8275.7611 -8275.7611 306.12353 306.12353 23659.267 23659.267 2386.9283 2386.9283 Loop time of 54.116 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.032 hours/ns, 18.479 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.586 | 53.586 | 53.586 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14364 | 0.14364 | 0.14364 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33073 | 0.33073 | 0.33073 | 0.0 | 0.61 Other | | 0.05587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20802e+06 ave 1.20802e+06 max 1.20802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208022 Ave neighs/atom = 604.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.617458626275, Press = 0.178766433697285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8196.6615 -8196.6615 -8275.7611 -8275.7611 306.12353 306.12353 23659.267 23659.267 2386.9283 2386.9283 35000 -8203.2572 -8203.2572 -8277.6933 -8277.6933 288.0755 288.0755 23647.211 23647.211 2691.8662 2691.8662 Loop time of 50.1921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.721 ns/day, 13.942 hours/ns, 19.923 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.783 | 49.783 | 49.783 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.40 Other | | 0.08562 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20842e+06 ave 1.20842e+06 max 1.20842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208422 Ave neighs/atom = 604.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.665941819478, Press = 1.73777370293092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8203.2572 -8203.2572 -8277.6933 -8277.6933 288.0755 288.0755 23647.211 23647.211 2691.8662 2691.8662 36000 -8199.0063 -8199.0063 -8278.1398 -8278.1398 306.25493 306.25493 23670.81 23670.81 1195.9671 1195.9671 Loop time of 51.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.533 | 51.533 | 51.533 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.33 Other | | 0.01584 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20897e+06 ave 1.20897e+06 max 1.20897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208972 Ave neighs/atom = 604.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.687781421451, Press = 2.46203944669989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8199.0063 -8199.0063 -8278.1398 -8278.1398 306.25493 306.25493 23670.81 23670.81 1195.9671 1195.9671 37000 -8202.3458 -8202.3458 -8278.1311 -8278.1311 293.29696 293.29696 23679.625 23679.625 420.61165 420.61165 Loop time of 49.062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.628 hours/ns, 20.382 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.694 | 48.694 | 48.694 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19028 | 0.19028 | 0.19028 | 0.0 | 0.39 Other | | 0.03551 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20844e+06 ave 1.20844e+06 max 1.20844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208436 Ave neighs/atom = 604.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.766101679173, Press = 2.41004139161728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8202.3458 -8202.3458 -8278.1311 -8278.1311 293.29696 293.29696 23679.625 23679.625 420.61165 420.61165 38000 -8199.0043 -8199.0043 -8274.7624 -8274.7624 293.19144 293.19144 23699.947 23699.947 -583.77862 -583.77862 Loop time of 49.4255 on 1 procs for 1000 steps with 2000 atoms Performance: 1.748 ns/day, 13.729 hours/ns, 20.232 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.028 | 49.028 | 49.028 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2295 | 0.2295 | 0.2295 | 0.0 | 0.46 Other | | 0.03598 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20735e+06 ave 1.20735e+06 max 1.20735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207350 Ave neighs/atom = 603.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.782610503097, Press = 1.97486867755705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8199.0043 -8199.0043 -8274.7624 -8274.7624 293.19144 293.19144 23699.947 23699.947 -583.77862 -583.77862 39000 -8203.1598 -8203.1598 -8279.567 -8279.567 295.70353 295.70353 23705.534 23705.534 -1593.0085 -1593.0085 Loop time of 46.9546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.043 hours/ns, 21.297 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.622 | 46.622 | 46.622 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.35 Other | | 0.03548 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2069e+06 ave 1.2069e+06 max 1.2069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206904 Ave neighs/atom = 603.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.799724171186, Press = 0.862669436981036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8203.1598 -8203.1598 -8279.567 -8279.567 295.70353 295.70353 23705.534 23705.534 -1593.0085 -1593.0085 40000 -8201.2685 -8201.2685 -8276.6394 -8276.6394 291.69312 291.69312 23709.941 23709.941 -1522.9919 -1522.9919 Loop time of 46.8313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.353 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.463 | 46.463 | 46.463 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20984 | 0.20984 | 0.20984 | 0.0 | 0.45 Other | | 0.0157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20683e+06 ave 1.20683e+06 max 1.20683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206828 Ave neighs/atom = 603.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.772041329121, Press = 0.339555019334963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8201.2685 -8201.2685 -8276.6394 -8276.6394 291.69312 291.69312 23709.941 23709.941 -1522.9919 -1522.9919 41000 -8199.5447 -8199.5447 -8277.126 -8277.126 300.24767 300.24767 23710.877 23710.877 -1613.2081 -1613.2081 Loop time of 46.9199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.033 hours/ns, 21.313 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.475 | 46.475 | 46.475 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23918 | 0.23918 | 0.23918 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.36 Other | | 0.03594 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20616e+06 ave 1.20616e+06 max 1.20616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206162 Ave neighs/atom = 603.081 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.776621032251, Press = -0.465080700017114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8199.5447 -8199.5447 -8277.126 -8277.126 300.24767 300.24767 23710.877 23710.877 -1613.2081 -1613.2081 42000 -8204.179 -8204.179 -8280.4723 -8280.4723 295.26278 295.26278 23701.825 23701.825 -1507.756 -1507.756 Loop time of 45.8002 on 1 procs for 1000 steps with 2000 atoms Performance: 1.886 ns/day, 12.722 hours/ns, 21.834 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.45 | 45.45 | 45.45 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17033 | 0.17033 | 0.17033 | 0.0 | 0.37 Other | | 0.0558 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20639e+06 ave 1.20639e+06 max 1.20639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206394 Ave neighs/atom = 603.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.75385733329, Press = -2.08394859674156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8204.179 -8204.179 -8280.4723 -8280.4723 295.26278 295.26278 23701.825 23701.825 -1507.756 -1507.756 43000 -8199.9402 -8199.9402 -8277.8527 -8277.8527 301.52933 301.52933 23678.994 23678.994 614.76902 614.76902 Loop time of 44.3585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.322 hours/ns, 22.544 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.03 | 44.03 | 44.03 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12999 | 0.12999 | 0.12999 | 0.0 | 0.29 Other | | 0.07573 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207220 Ave neighs/atom = 603.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.745570072551, Press = -1.69859225013366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8199.9402 -8199.9402 -8277.8527 -8277.8527 301.52933 301.52933 23678.994 23678.994 614.76902 614.76902 44000 -8200.9734 -8200.9734 -8276.659 -8276.659 292.9112 292.9112 23665.931 23665.931 1593.9628 1593.9628 Loop time of 40.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.062 | 40.062 | 40.062 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081639 | 0.081639 | 0.081639 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 0.35 Other | | 0.0555 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20751e+06 ave 1.20751e+06 max 1.20751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207508 Ave neighs/atom = 603.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.722955410901, Press = -0.181333000756509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8200.9734 -8200.9734 -8276.659 -8276.659 292.9112 292.9112 23665.931 23665.931 1593.9628 1593.9628 45000 -8203.4043 -8203.4043 -8278.5878 -8278.5878 290.96795 290.96795 23663.268 23663.268 1486.3761 1486.3761 Loop time of 37.3896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.311 ns/day, 10.386 hours/ns, 26.745 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.051 | 37.051 | 37.051 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082565 | 0.082565 | 0.082565 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 0.59 Other | | 0.03561 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20803e+06 ave 1.20803e+06 max 1.20803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208032 Ave neighs/atom = 604.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.721812965215, Press = 0.388257695934546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8203.4043 -8203.4043 -8278.5878 -8278.5878 290.96795 290.96795 23663.268 23663.268 1486.3761 1486.3761 46000 -8200.1648 -8200.1648 -8276.8265 -8276.8265 296.68849 296.68849 23666.763 23666.763 1614.8214 1614.8214 Loop time of 42.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.944 hours/ns, 23.256 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.75 | 42.75 | 42.75 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08252 | 0.08252 | 0.08252 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.30 Other | | 0.03571 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20801e+06 ave 1.20801e+06 max 1.20801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208012 Ave neighs/atom = 604.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.681227523849, Press = 1.08128898333136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8200.1648 -8200.1648 -8276.8265 -8276.8265 296.68849 296.68849 23666.763 23666.763 1614.8214 1614.8214 47000 -8203.9024 -8203.9024 -8279.1794 -8279.1794 291.32983 291.32983 23668.513 23668.513 1063.9371 1063.9371 Loop time of 40.997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.388 hours/ns, 24.392 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.769 | 40.769 | 40.769 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061757 | 0.061757 | 0.061757 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.32 Other | | 0.03545 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20773e+06 ave 1.20773e+06 max 1.20773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207726 Ave neighs/atom = 603.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.714385693756, Press = 1.72995037472567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8203.9024 -8203.9024 -8279.1794 -8279.1794 291.32983 291.32983 23668.513 23668.513 1063.9371 1063.9371 48000 -8197.7811 -8197.7811 -8275.7095 -8275.7095 301.59103 301.59103 23698.12 23698.12 -463.48446 -463.48446 Loop time of 42.7253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.022 ns/day, 11.868 hours/ns, 23.405 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.379 | 42.379 | 42.379 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.209 | 0.209 | 0.209 | 0.0 | 0.49 Other | | 0.01536 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207780 Ave neighs/atom = 603.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.738251404884, Press = 2.0143505062323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8197.7811 -8197.7811 -8275.7095 -8275.7095 301.59103 301.59103 23698.12 23698.12 -463.48446 -463.48446 49000 -8202.8494 -8202.8494 -8279.3341 -8279.3341 296.00357 296.00357 23741.249 23741.249 -4111.7532 -4111.7532 Loop time of 46.4408 on 1 procs for 1000 steps with 2000 atoms Performance: 1.860 ns/day, 12.900 hours/ns, 21.533 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.045 | 46.045 | 46.045 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18126 | 0.18126 | 0.18126 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17925 | 0.17925 | 0.17925 | 0.0 | 0.39 Other | | 0.03547 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206870 Ave neighs/atom = 603.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.74322073907, Press = 2.33547607832993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8202.8494 -8202.8494 -8279.3341 -8279.3341 296.00357 296.00357 23741.249 23741.249 -4111.7532 -4111.7532 50000 -8198.9668 -8198.9668 -8275.2491 -8275.2491 295.22057 295.22057 23727.6 23727.6 -2540.8455 -2540.8455 Loop time of 46.4755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.19 | 46.19 | 46.19 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10082 | 0.10082 | 0.10082 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.23 Other | | 0.07544 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20529e+06 ave 1.20529e+06 max 1.20529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205294 Ave neighs/atom = 602.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.775177078395, Press = 0.861529412613239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8198.9668 -8198.9668 -8275.2491 -8275.2491 295.22057 295.22057 23727.6 23727.6 -2540.8455 -2540.8455 51000 -8202.9869 -8202.9869 -8277.3444 -8277.3444 287.77104 287.77104 23707.5 23707.5 -1496.2826 -1496.2826 Loop time of 46.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.864 ns/day, 12.878 hours/ns, 21.570 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.014 | 46.014 | 46.014 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081168 | 0.081168 | 0.081168 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25059 | 0.25059 | 0.25059 | 0.0 | 0.54 Other | | 0.01529 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2059e+06 ave 1.2059e+06 max 1.2059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205898 Ave neighs/atom = 602.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.775087891496, Press = 0.235091022265955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8202.9869 -8202.9869 -8277.3444 -8277.3444 287.77104 287.77104 23707.5 23707.5 -1496.2826 -1496.2826 52000 -8199.5306 -8199.5306 -8277.6235 -8277.6235 302.22753 302.22753 23703.507 23703.507 -1078.5767 -1078.5767 Loop time of 46.4102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.892 hours/ns, 21.547 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.114 | 46.114 | 46.114 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.28 Other | | 0.03554 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20655e+06 ave 1.20655e+06 max 1.20655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206550 Ave neighs/atom = 603.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.799449304044, Press = -0.0884503923846723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8199.5306 -8199.5306 -8277.6235 -8277.6235 302.22753 302.22753 23703.507 23703.507 -1078.5767 -1078.5767 53000 -8204.0641 -8204.0641 -8278.0275 -8278.0275 286.246 286.246 23683.58 23683.58 92.652656 92.652656 Loop time of 46.5699 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.936 hours/ns, 21.473 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.304 | 46.304 | 46.304 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14906 | 0.14906 | 0.14906 | 0.0 | 0.32 Other | | 0.01558 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20656e+06 ave 1.20656e+06 max 1.20656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206558 Ave neighs/atom = 603.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.772558907181, Press = -0.624641573746654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8204.0641 -8204.0641 -8278.0275 -8278.0275 286.246 286.246 23683.58 23683.58 92.652656 92.652656 54000 -8200.8087 -8200.8087 -8277.5527 -8277.5527 297.00731 297.00731 23655.407 23655.407 2262.6417 2262.6417 Loop time of 46.4479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.860 ns/day, 12.902 hours/ns, 21.530 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.123 | 46.123 | 46.123 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.32 Other | | 0.01531 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20768e+06 ave 1.20768e+06 max 1.20768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207684 Ave neighs/atom = 603.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.727893634818, Press = -0.783057984553108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8200.8087 -8200.8087 -8277.5527 -8277.5527 297.00731 297.00731 23655.407 23655.407 2262.6417 2262.6417 55000 -8207.2745 -8207.2745 -8280.9795 -8280.9795 285.24581 285.24581 23631.867 23631.867 3321.2812 3321.2812 Loop time of 46.0812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.800 hours/ns, 21.701 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.735 | 45.735 | 45.735 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18948 | 0.18948 | 0.18948 | 0.0 | 0.41 Other | | 0.03557 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20876e+06 ave 1.20876e+06 max 1.20876e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208762 Ave neighs/atom = 604.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.682386533215, Press = 0.117916842005722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8207.2745 -8207.2745 -8280.9795 -8280.9795 285.24581 285.24581 23631.867 23631.867 3321.2812 3321.2812 56000 -8200.8403 -8200.8403 -8278.3727 -8278.3727 300.05845 300.05845 23663.145 23663.145 1668.1349 1668.1349 Loop time of 43.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.076 hours/ns, 23.003 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.087 | 43.087 | 43.087 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22891 | 0.22891 | 0.22891 | 0.0 | 0.53 Other | | 0.01564 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20983e+06 ave 1.20983e+06 max 1.20983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209832 Ave neighs/atom = 604.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.644869703335, Press = 0.813035804038522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8200.8403 -8200.8403 -8278.3727 -8278.3727 300.05845 300.05845 23663.145 23663.145 1668.1349 1668.1349 57000 -8205.0759 -8205.0759 -8279.1437 -8279.1437 286.65008 286.65008 23676.652 23676.652 428.62852 428.62852 Loop time of 42.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.011 ns/day, 11.935 hours/ns, 23.273 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.723 | 42.723 | 42.723 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.25 Other | | 0.01541 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20829e+06 ave 1.20829e+06 max 1.20829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208290 Ave neighs/atom = 604.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593869128528, Press = 1.1615936487524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8205.0759 -8205.0759 -8279.1437 -8279.1437 286.65008 286.65008 23676.652 23676.652 428.62852 428.62852 58000 -8204.715 -8204.715 -8278.5729 -8278.5729 285.83755 285.83755 23693.346 23693.346 -691.11381 -691.11381 Loop time of 44.4596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.943 ns/day, 12.350 hours/ns, 22.492 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.112 | 44.112 | 44.112 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18929 | 0.18929 | 0.18929 | 0.0 | 0.43 Other | | 0.04533 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20765e+06 ave 1.20765e+06 max 1.20765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207646 Ave neighs/atom = 603.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.582733275382, Press = 1.19098359604111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8204.715 -8204.715 -8278.5729 -8278.5729 285.83755 285.83755 23693.346 23693.346 -691.11381 -691.11381 59000 -8201.1658 -8201.1658 -8277.4776 -8277.4776 295.33459 295.33459 23709.996 23709.996 -1663.7385 -1663.7385 Loop time of 40.2845 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.019 | 40.019 | 40.019 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.37 Other | | 0.01552 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20626e+06 ave 1.20626e+06 max 1.20626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206264 Ave neighs/atom = 603.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545172997487, Press = 0.79548261250933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8201.1658 -8201.1658 -8277.4776 -8277.4776 295.33459 295.33459 23709.996 23709.996 -1663.7385 -1663.7385 60000 -8201.4269 -8201.4269 -8276.3755 -8276.3755 290.05904 290.05904 23739.218 23739.218 -3594.8645 -3594.8645 Loop time of 43.8734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.187 hours/ns, 22.793 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.573 | 43.573 | 43.573 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.42 Other | | 0.01552 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2058e+06 ave 1.2058e+06 max 1.2058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205798 Ave neighs/atom = 602.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545038496144, Press = 0.0642000684648081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8201.4269 -8201.4269 -8276.3755 -8276.3755 290.05904 290.05904 23739.218 23739.218 -3594.8645 -3594.8645 61000 -8203.88 -8203.88 -8279.7933 -8279.7933 293.79215 293.79215 23721.403 23721.403 -2780.1429 -2780.1429 Loop time of 42.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.031 ns/day, 11.818 hours/ns, 23.504 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.181 | 42.181 | 42.181 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20883 | 0.20883 | 0.20883 | 0.0 | 0.49 Other | | 0.03532 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20505e+06 ave 1.20505e+06 max 1.20505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205050 Ave neighs/atom = 602.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.583621397346, Press = -0.77987821520482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8203.88 -8203.88 -8279.7933 -8279.7933 293.79215 293.79215 23721.403 23721.403 -2780.1429 -2780.1429 62000 -8199.7639 -8199.7639 -8275.9079 -8275.9079 294.68532 294.68532 23692.861 23692.861 -166.44873 -166.44873 Loop time of 44.8827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.925 ns/day, 12.467 hours/ns, 22.280 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.617 | 44.617 | 44.617 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.24 Other | | 0.03536 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20557e+06 ave 1.20557e+06 max 1.20557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205568 Ave neighs/atom = 602.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.580996881216, Press = -0.111291365262924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8199.7639 -8199.7639 -8275.9079 -8275.9079 294.68532 294.68532 23692.861 23692.861 -166.44873 -166.44873 63000 -8201.3099 -8201.3099 -8278.3177 -8278.3177 298.02787 298.02787 23680.858 23680.858 344.33718 344.33718 Loop time of 43.1985 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 12.000 hours/ns, 23.149 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.793 | 42.793 | 42.793 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22867 | 0.22867 | 0.22867 | 0.0 | 0.53 Other | | 0.05566 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20655e+06 ave 1.20655e+06 max 1.20655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206546 Ave neighs/atom = 603.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.572532816067, Press = 0.296455957764979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8201.3099 -8201.3099 -8278.3177 -8278.3177 298.02787 298.02787 23680.858 23680.858 344.33718 344.33718 64000 -8200.6488 -8200.6488 -8276.9666 -8276.9666 295.35785 295.35785 23676.811 23676.811 805.36678 805.36678 Loop time of 41.5003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.528 hours/ns, 24.096 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.235 | 41.235 | 41.235 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081393 | 0.081393 | 0.081393 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.41 Other | | 0.01527 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20753e+06 ave 1.20753e+06 max 1.20753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207532 Ave neighs/atom = 603.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535286808038, Press = 0.532857387486936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8200.6488 -8200.6488 -8276.9666 -8276.9666 295.35785 295.35785 23676.811 23676.811 805.36678 805.36678 65000 -8203.4343 -8203.4343 -8279.1207 -8279.1207 292.91402 292.91402 23668.623 23668.623 1058.7182 1058.7182 Loop time of 43.2897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.025 hours/ns, 23.100 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.869 | 42.869 | 42.869 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.37 Other | | 0.07773 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2074e+06 ave 1.2074e+06 max 1.2074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207398 Ave neighs/atom = 603.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508381843919, Press = 1.08648043601059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8203.4343 -8203.4343 -8279.1207 -8279.1207 292.91402 292.91402 23668.623 23668.623 1058.7182 1058.7182 66000 -8203.5879 -8203.5879 -8278.0037 -8278.0037 287.99692 287.99692 23681.758 23681.758 214.72488 214.72488 Loop time of 40.9061 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.363 hours/ns, 24.446 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.621 | 40.621 | 40.621 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.27 Other | | 0.05552 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20739e+06 ave 1.20739e+06 max 1.20739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207390 Ave neighs/atom = 603.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47087932616, Press = 1.75279614299068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8203.5879 -8203.5879 -8278.0037 -8278.0037 287.99692 287.99692 23681.758 23681.758 214.72488 214.72488 67000 -8204.263 -8204.263 -8279.8657 -8279.8657 292.59005 292.59005 23710.65 23710.65 -2035.5518 -2035.5518 Loop time of 39.5673 on 1 procs for 1000 steps with 2000 atoms Performance: 2.184 ns/day, 10.991 hours/ns, 25.273 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.301 | 39.301 | 39.301 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14928 | 0.14928 | 0.14928 | 0.0 | 0.38 Other | | 0.01556 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20769e+06 ave 1.20769e+06 max 1.20769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207686 Ave neighs/atom = 603.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485235839209, Press = 1.22080731958028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8204.263 -8204.263 -8279.8657 -8279.8657 292.59005 292.59005 23710.65 23710.65 -2035.5518 -2035.5518 68000 -8198.7485 -8198.7485 -8275.4745 -8275.4745 296.93762 296.93762 23722.105 23722.105 -2187.8368 -2187.8368 Loop time of 41.5437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.071 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.278 | 41.278 | 41.278 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.36 Other | | 0.01553 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20596e+06 ave 1.20596e+06 max 1.20596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205964 Ave neighs/atom = 602.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.482799614247, Press = 0.565718487930444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8198.7485 -8198.7485 -8275.4745 -8275.4745 296.93762 296.93762 23722.105 23722.105 -2187.8368 -2187.8368 69000 -8202.2667 -8202.2667 -8276.1143 -8276.1143 285.7977 285.7977 23700.598 23700.598 -877.58743 -877.58743 Loop time of 43.7377 on 1 procs for 1000 steps with 2000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.864 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.413 | 43.413 | 43.413 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080811 | 0.080811 | 0.080811 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22849 | 0.22849 | 0.22849 | 0.0 | 0.52 Other | | 0.01538 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20544e+06 ave 1.20544e+06 max 1.20544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205436 Ave neighs/atom = 602.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507255773753, Press = 0.264520420867647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8202.2667 -8202.2667 -8276.1143 -8276.1143 285.7977 285.7977 23700.598 23700.598 -877.58743 -877.58743 70000 -8204.2424 -8204.2424 -8278.108 -8278.108 285.86766 285.86766 23686.647 23686.647 -162.4604 -162.4604 Loop time of 44.6507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.935 ns/day, 12.403 hours/ns, 22.396 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.284 | 44.284 | 44.284 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14152 | 0.14152 | 0.14152 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.33 Other | | 0.07536 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20661e+06 ave 1.20661e+06 max 1.20661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206606 Ave neighs/atom = 603.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502215892276, Press = 0.267765840013453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8204.2424 -8204.2424 -8278.108 -8278.108 285.86766 285.86766 23686.647 23686.647 -162.4604 -162.4604 71000 -8202.0875 -8202.0875 -8277.8648 -8277.8648 293.26588 293.26588 23685.888 23685.888 39.729416 39.729416 Loop time of 36.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.205 hours/ns, 27.219 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.463 | 36.463 | 36.463 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091834 | 0.091834 | 0.091834 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12934 | 0.12934 | 0.12934 | 0.0 | 0.35 Other | | 0.05528 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20739e+06 ave 1.20739e+06 max 1.20739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207394 Ave neighs/atom = 603.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.485595635789, Press = 0.00993303050550982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8202.0875 -8202.0875 -8277.8648 -8277.8648 293.26588 293.26588 23685.888 23685.888 39.729416 39.729416 72000 -8202.1975 -8202.1975 -8278.1882 -8278.1882 294.09187 294.09187 23672.197 23672.197 954.33482 954.33482 Loop time of 35.5399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.872 hours/ns, 28.137 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.285 | 35.285 | 35.285 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070529 | 0.070529 | 0.070529 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.42 Other | | 0.0353 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20811e+06 ave 1.20811e+06 max 1.20811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208108 Ave neighs/atom = 604.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491590276165, Press = -0.0848633820557698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8202.1975 -8202.1975 -8278.1882 -8278.1882 294.09187 294.09187 23672.197 23672.197 954.33482 954.33482 73000 -8204.2827 -8204.2827 -8279.7648 -8279.7648 292.1233 292.1233 23648.573 23648.573 2351.4469 2351.4469 Loop time of 35.5456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.874 hours/ns, 28.133 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.34 | 35.34 | 35.34 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060532 | 0.060532 | 0.060532 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1294 | 0.1294 | 0.1294 | 0.0 | 0.36 Other | | 0.0154 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20836e+06 ave 1.20836e+06 max 1.20836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208360 Ave neighs/atom = 604.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.457802330679, Press = 0.45676539391278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8204.2827 -8204.2827 -8279.7648 -8279.7648 292.1233 292.1233 23648.573 23648.573 2351.4469 2351.4469 74000 -8200.2438 -8200.2438 -8276.8292 -8276.8292 296.39347 296.39347 23649.962 23649.962 2694.0084 2694.0084 Loop time of 34.7151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.643 hours/ns, 28.806 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.45 | 34.45 | 34.45 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1287 | 0.1287 | 0.1287 | 0.0 | 0.37 Other | | 0.03518 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20946e+06 ave 1.20946e+06 max 1.20946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209456 Ave neighs/atom = 604.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4606823607, Press = 0.877667256107477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8200.2438 -8200.2438 -8276.8292 -8276.8292 296.39347 296.39347 23649.962 23649.962 2694.0084 2694.0084 75000 -8202.4454 -8202.4454 -8280.2499 -8280.2499 301.11156 301.11156 23666.931 23666.931 1089.6372 1089.6372 Loop time of 33.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.558 ns/day, 9.384 hours/ns, 29.603 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.474 | 33.474 | 33.474 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.39 Other | | 0.05534 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20857e+06 ave 1.20857e+06 max 1.20857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208574 Ave neighs/atom = 604.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479702878808, Press = 1.05499780379692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8202.4454 -8202.4454 -8280.2499 -8280.2499 301.11156 301.11156 23666.931 23666.931 1089.6372 1089.6372 76000 -8199.857 -8199.857 -8275.7736 -8275.7736 293.80508 293.80508 23685.812 23685.812 344.73877 344.73877 Loop time of 35.5867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.885 hours/ns, 28.100 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.381 | 35.381 | 35.381 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060579 | 0.060579 | 0.060579 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.36 Other | | 0.01522 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20843e+06 ave 1.20843e+06 max 1.20843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208428 Ave neighs/atom = 604.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488351605882, Press = 0.908540699731559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8199.857 -8199.857 -8275.7736 -8275.7736 293.80508 293.80508 23685.812 23685.812 344.73877 344.73877 77000 -8201.7689 -8201.7689 -8278.3845 -8278.3845 296.51052 296.51052 23689.394 23689.394 -212.11975 -212.11975 Loop time of 45.633 on 1 procs for 1000 steps with 2000 atoms Performance: 1.893 ns/day, 12.676 hours/ns, 21.914 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.313 | 45.313 | 45.313 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.27 Other | | 0.03549 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20731e+06 ave 1.20731e+06 max 1.20731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207310 Ave neighs/atom = 603.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.455718457322, Press = 0.531032435803467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8201.7689 -8201.7689 -8278.3845 -8278.3845 296.51052 296.51052 23689.394 23689.394 -212.11975 -212.11975 78000 -8203.2624 -8203.2624 -8278.5425 -8278.5425 291.34147 291.34147 23684.607 23684.607 -27.690719 -27.690719 Loop time of 52.512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.645 ns/day, 14.587 hours/ns, 19.043 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.107 | 52.107 | 52.107 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.34 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 0.40 Other | | 0.01533 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20709e+06 ave 1.20709e+06 max 1.20709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207090 Ave neighs/atom = 603.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.428827970649, Press = 0.381074948535964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8203.2624 -8203.2624 -8278.5425 -8278.5425 291.34147 291.34147 23684.607 23684.607 -27.690719 -27.690719 79000 -8199.9245 -8199.9245 -8277.1083 -8277.1083 298.70929 298.70929 23694.575 23694.575 -426.35429 -426.35429 Loop time of 52.7154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.643 hours/ns, 18.970 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.309 | 52.309 | 52.309 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25038 | 0.25038 | 0.25038 | 0.0 | 0.47 Other | | 0.05564 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2081e+06 ave 1.2081e+06 max 1.2081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208096 Ave neighs/atom = 604.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.409072337335, Press = 0.470181977191944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8199.9245 -8199.9245 -8277.1083 -8277.1083 298.70929 298.70929 23694.575 23694.575 -426.35429 -426.35429 80000 -8203.1724 -8203.1724 -8278.319 -8278.319 290.82536 290.82536 23699.848 23699.848 -1000.165 -1000.165 Loop time of 52.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 1.653 ns/day, 14.519 hours/ns, 19.132 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.963 | 51.963 | 51.963 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16976 | 0.16976 | 0.16976 | 0.0 | 0.32 Other | | 0.01535 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20725e+06 ave 1.20725e+06 max 1.20725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207254 Ave neighs/atom = 603.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.383781580208, Press = 0.479669404320393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8203.1724 -8203.1724 -8278.319 -8278.319 290.82536 290.82536 23699.848 23699.848 -1000.165 -1000.165 81000 -8201.2506 -8201.2506 -8278.963 -8278.963 300.75474 300.75474 23719.885 23719.885 -2422.2824 -2422.2824 Loop time of 52.9927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.720 hours/ns, 18.871 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.607 | 52.607 | 52.607 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.28 Other | | 0.05539 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20757e+06 ave 1.20757e+06 max 1.20757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207574 Ave neighs/atom = 603.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363181329145, Press = 0.0400888288607389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8201.2506 -8201.2506 -8278.963 -8278.963 300.75474 300.75474 23719.885 23719.885 -2422.2824 -2422.2824 82000 -8201.5884 -8201.5884 -8275.4879 -8275.4879 285.99843 285.99843 23714.309 23714.309 -1835.1666 -1835.1666 Loop time of 53.9617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.989 hours/ns, 18.532 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.58 | 53.58 | 53.58 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17088 | 0.17088 | 0.17088 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.31 Other | | 0.04224 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20614e+06 ave 1.20614e+06 max 1.20614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206142 Ave neighs/atom = 603.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.334565099471, Press = -0.515636025097933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8201.5884 -8201.5884 -8275.4879 -8275.4879 285.99843 285.99843 23714.309 23714.309 -1835.1666 -1835.1666 83000 -8204.2877 -8204.2877 -8278.0849 -8278.0849 285.60279 285.60279 23689.168 23689.168 -300.88231 -300.88231 Loop time of 52.4072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.558 hours/ns, 19.081 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.036 | 52.036 | 52.036 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080248 | 0.080248 | 0.080248 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25143 | 0.25143 | 0.25143 | 0.0 | 0.48 Other | | 0.03937 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20662e+06 ave 1.20662e+06 max 1.20662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206616 Ave neighs/atom = 603.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337379970286, Press = -0.758418197256476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8204.2877 -8204.2877 -8278.0849 -8278.0849 285.60279 285.60279 23689.168 23689.168 -300.88231 -300.88231 84000 -8201.9097 -8201.9097 -8279.0682 -8279.0682 298.61148 298.61148 23671.246 23671.246 915.1535 915.1535 Loop time of 50.5021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.711 ns/day, 14.028 hours/ns, 19.801 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.162 | 50.162 | 50.162 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080767 | 0.080767 | 0.080767 | 0.0 | 0.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 0.48 Other | | 0.0155 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2071e+06 ave 1.2071e+06 max 1.2071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207104 Ave neighs/atom = 603.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347609502155, Press = -0.546233539420221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8201.9097 -8201.9097 -8279.0682 -8279.0682 298.61148 298.61148 23671.246 23671.246 915.1535 915.1535 85000 -8201.1929 -8201.1929 -8280.0378 -8280.0378 305.13776 305.13776 23672.228 23672.228 836.83539 836.83539 Loop time of 46.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.042 hours/ns, 21.299 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.563 | 46.563 | 46.563 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 0.50 Other | | 0.01533 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20888e+06 ave 1.20888e+06 max 1.20888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208880 Ave neighs/atom = 604.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23685.9870023926 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0