# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.078000083565712*${_u_distance} variable latticeconst_converted equal 4.078000083565712*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07800008356571 Lattice spacing in x,y,z = 4.078 4.078 4.078 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67817.4867211144 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*1*${_u_distance}) variable V0_metal equal 67817.4867211144/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67817.4867211144*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67817.4867211144 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.99451 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15004.649 -15004.649 -15156.181 -15156.181 293.15 293.15 67817.487 67817.487 2387.4828 2387.4828 1000 -14849.829 -14849.829 -15001.352 -15001.352 293.13075 293.13075 69408.429 69408.429 -506.99671 -506.99671 Loop time of 13.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.576 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098964 | 0.098964 | 0.098964 | 0.0 | 0.72 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.27769 | 0.27769 | 0.27769 | 0.0 | 2.02 Other | | 0.01959 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14849.829 -14849.829 -15001.352 -15001.352 293.13075 293.13075 69408.429 69408.429 -506.99671 -506.99671 2000 -14861.591 -14861.591 -15014.187 -15014.187 295.20764 295.20764 69243.879 69243.879 718.95567 718.95567 Loop time of 14.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.328 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.472 | 13.472 | 13.472 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099346 | 0.099346 | 0.099346 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42852 | 0.42852 | 0.42852 | 0.0 | 3.06 Other | | 0.01983 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316606 ave 316606 max 316606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316606 Ave neighs/atom = 79.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14861.591 -14861.591 -15014.187 -15014.187 295.20764 295.20764 69243.879 69243.879 718.95567 718.95567 3000 -14854.134 -14854.134 -15007.735 -15007.735 297.15051 297.15051 69295.788 69295.788 640.04111 640.04111 Loop time of 12.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.551 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 1.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3183 | 0.3183 | 0.3183 | 0.0 | 2.63 Other | | 0.03976 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316580 ave 316580 max 316580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316580 Ave neighs/atom = 79.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14854.134 -14854.134 -15007.735 -15007.735 297.15051 297.15051 69295.788 69295.788 640.04111 640.04111 4000 -14862.481 -14862.481 -15010.849 -15010.849 287.02911 287.02911 69320.803 69320.803 -747.87656 -747.87656 Loop time of 12.2751 on 1 procs for 1000 steps with 4000 atoms Performance: 7.039 ns/day, 3.410 hours/ns, 81.465 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.777 | 11.777 | 11.777 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.97 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.33819 | 0.33819 | 0.33819 | 0.0 | 2.76 Other | | 0.04004 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316524 ave 316524 max 316524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316524 Ave neighs/atom = 79.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14862.481 -14862.481 -15010.849 -15010.849 287.02911 287.02911 69320.803 69320.803 -747.87656 -747.87656 5000 -14856.155 -14856.155 -15008.517 -15008.517 294.75535 294.75535 69319.631 69319.631 39.382463 39.382463 Loop time of 12.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.663 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.019 | 12.019 | 12.019 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 0.64 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.25895 | 0.25895 | 0.25895 | 0.0 | 2.09 Other | | 0.03989 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316562 ave 316562 max 316562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316562 Ave neighs/atom = 79.1405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.409938765465, Press = -66.8053443004098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14856.155 -14856.155 -15008.517 -15008.517 294.75535 294.75535 69319.631 69319.631 39.382463 39.382463 6000 -14862.077 -14862.077 -15010.695 -15010.695 287.51182 287.51182 69330.426 69330.426 -1006.0393 -1006.0393 Loop time of 12.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 6.795 ns/day, 3.532 hours/ns, 78.646 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.102 | 12.102 | 12.102 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 1.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40282 | 0.40282 | 0.40282 | 0.0 | 3.17 Other | | 0.06019 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316536 ave 316536 max 316536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316536 Ave neighs/atom = 79.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.724331373505, Press = -24.4864303656802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14862.077 -14862.077 -15010.695 -15010.695 287.51182 287.51182 69330.426 69330.426 -1006.0393 -1006.0393 7000 -14857.133 -14857.133 -15010.117 -15010.117 295.9569 295.9569 69322.542 69322.542 -438.27317 -438.27317 Loop time of 12.6301 on 1 procs for 1000 steps with 4000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.176 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079116 | 0.079116 | 0.079116 | 0.0 | 0.63 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26065 | 0.26065 | 0.26065 | 0.0 | 2.06 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316492 ave 316492 max 316492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316492 Ave neighs/atom = 79.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.146177349694, Press = -12.2188026935923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14857.133 -14857.133 -15010.117 -15010.117 295.9569 295.9569 69322.542 69322.542 -438.27317 -438.27317 8000 -14859.41 -14859.41 -15011.623 -15011.623 294.46568 294.46568 69228.349 69228.349 1710.1391 1710.1391 Loop time of 12.5229 on 1 procs for 1000 steps with 4000 atoms Performance: 6.899 ns/day, 3.479 hours/ns, 79.853 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099546 | 0.099546 | 0.099546 | 0.0 | 0.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40005 | 0.40005 | 0.40005 | 0.0 | 3.19 Other | | 0.07994 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316504 ave 316504 max 316504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316504 Ave neighs/atom = 79.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374757442763, Press = -4.69037476379934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14859.41 -14859.41 -15011.623 -15011.623 294.46568 294.46568 69228.349 69228.349 1710.1391 1710.1391 9000 -14855.052 -14855.052 -15008.38 -15008.38 296.62436 296.62436 69279.179 69279.179 973.56208 973.56208 Loop time of 11.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.519 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.318 | 11.318 | 11.318 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079967 | 0.079967 | 0.079967 | 0.0 | 0.68 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34366 | 0.34366 | 0.34366 | 0.0 | 2.90 Other | | 0.08989 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316526 ave 316526 max 316526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316526 Ave neighs/atom = 79.1315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139360349344, Press = 6.99065763543127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14855.052 -14855.052 -15008.38 -15008.38 296.62436 296.62436 69279.179 69279.179 973.56208 973.56208 10000 -14861.458 -14861.458 -15011.713 -15011.713 290.67708 290.67708 69299.851 69299.851 -455.71404 -455.71404 Loop time of 11.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.025 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09901 | 0.09901 | 0.09901 | 0.0 | 0.84 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2818 | 0.2818 | 0.2818 | 0.0 | 2.40 Other | | 0.04978 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316590 ave 316590 max 316590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316590 Ave neighs/atom = 79.1475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238032006492, Press = 8.11019372943709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14861.458 -14861.458 -15011.713 -15011.713 290.67708 290.67708 69299.851 69299.851 -455.71404 -455.71404 11000 -14862.108 -14862.108 -15011.578 -15011.578 289.15884 289.15884 69320.792 69320.792 -807.3891 -807.3891 Loop time of 11.0426 on 1 procs for 1000 steps with 4000 atoms Performance: 7.824 ns/day, 3.067 hours/ns, 90.559 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079123 | 0.079123 | 0.079123 | 0.0 | 0.72 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 2.74 Other | | 0.05985 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316510 ave 316510 max 316510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316510 Ave neighs/atom = 79.1275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.257407348541, Press = -2.62338397457702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14862.108 -14862.108 -15011.578 -15011.578 289.15884 289.15884 69320.792 69320.792 -807.3891 -807.3891 12000 -14858.925 -14858.925 -15010.813 -15010.813 293.83794 293.83794 69248.547 69248.547 1299.6987 1299.6987 Loop time of 11.6547 on 1 procs for 1000 steps with 4000 atoms Performance: 7.413 ns/day, 3.237 hours/ns, 85.802 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28576 | 0.28576 | 0.28576 | 0.0 | 2.45 Other | | 0.04026 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316430 ave 316430 max 316430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316430 Ave neighs/atom = 79.1075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347276027383, Press = 1.05131424862333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14858.925 -14858.925 -15010.813 -15010.813 293.83794 293.83794 69248.547 69248.547 1299.6987 1299.6987 13000 -14862.432 -14862.432 -15012.959 -15012.959 291.2043 291.2043 69278.101 69278.101 5.4333972 5.4333972 Loop time of 12.6929 on 1 procs for 1000 steps with 4000 atoms Performance: 6.807 ns/day, 3.526 hours/ns, 78.784 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079756 | 0.079756 | 0.079756 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35289 | 0.35289 | 0.35289 | 0.0 | 2.78 Other | | 0.06 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316492 ave 316492 max 316492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316492 Ave neighs/atom = 79.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.525492320169, Press = 3.36549161656624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14862.432 -14862.432 -15012.959 -15012.959 291.2043 291.2043 69278.101 69278.101 5.4333972 5.4333972 14000 -14859.675 -14859.675 -15010.093 -15010.093 290.99381 290.99381 69330.584 69330.584 -733.62007 -733.62007 Loop time of 9.39476 on 1 procs for 1000 steps with 4000 atoms Performance: 9.197 ns/day, 2.610 hours/ns, 106.442 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0528 | 9.0528 | 9.0528 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079684 | 0.079684 | 0.079684 | 0.0 | 0.85 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22263 | 0.22263 | 0.22263 | 0.0 | 2.37 Other | | 0.03964 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316456 ave 316456 max 316456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316456 Ave neighs/atom = 79.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.53418482712, Press = 0.00335387129392395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14859.675 -14859.675 -15010.093 -15010.093 290.99381 290.99381 69330.584 69330.584 -733.62007 -733.62007 15000 -14855.942 -14855.942 -15010.696 -15010.696 299.38062 299.38062 69318.59 69318.59 -483.55718 -483.55718 Loop time of 11.3756 on 1 procs for 1000 steps with 4000 atoms Performance: 7.595 ns/day, 3.160 hours/ns, 87.908 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.833 | 10.833 | 10.833 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059368 | 0.059368 | 0.059368 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42347 | 0.42347 | 0.42347 | 0.0 | 3.72 Other | | 0.05991 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316498 ave 316498 max 316498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316498 Ave neighs/atom = 79.1245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448498413423, Press = 0.972799059793203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14855.942 -14855.942 -15010.696 -15010.696 299.38062 299.38062 69318.59 69318.59 -483.55718 -483.55718 16000 -14855.782 -14855.782 -15009.576 -15009.576 297.52436 297.52436 69303.232 69303.232 144.21241 144.21241 Loop time of 12.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.616 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.661 | 11.661 | 11.661 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079346 | 0.079346 | 0.079346 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32371 | 0.32371 | 0.32371 | 0.0 | 2.67 Other | | 0.03993 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316458 ave 316458 max 316458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316458 Ave neighs/atom = 79.1145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545051316928, Press = 0.0234426575891615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14855.782 -14855.782 -15009.576 -15009.576 297.52436 297.52436 69303.232 69303.232 144.21241 144.21241 17000 -14860.814 -14860.814 -15009.835 -15009.835 288.29261 288.29261 69281.964 69281.964 532.66012 532.66012 Loop time of 10.3273 on 1 procs for 1000 steps with 4000 atoms Performance: 8.366 ns/day, 2.869 hours/ns, 96.831 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03961 | 0.03961 | 0.03961 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24378 | 0.24378 | 0.24378 | 0.0 | 2.36 Other | | 0.04026 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316500 ave 316500 max 316500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316500 Ave neighs/atom = 79.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.585060022302, Press = -1.41895875430689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14860.814 -14860.814 -15009.835 -15009.835 288.29261 288.29261 69281.964 69281.964 532.66012 532.66012 18000 -14861.539 -14861.539 -15011.009 -15011.009 289.15901 289.15901 69259.327 69259.327 971.66835 971.66835 Loop time of 11.5421 on 1 procs for 1000 steps with 4000 atoms Performance: 7.486 ns/day, 3.206 hours/ns, 86.640 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.121 | 11.121 | 11.121 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099237 | 0.099237 | 0.099237 | 0.0 | 0.86 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30225 | 0.30225 | 0.30225 | 0.0 | 2.62 Other | | 0.01974 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316600 ave 316600 max 316600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316600 Ave neighs/atom = 79.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.538262521471, Press = -0.208481187761513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14861.539 -14861.539 -15011.009 -15011.009 289.15901 289.15901 69259.327 69259.327 971.66835 971.66835 19000 -14857.904 -14857.904 -15010.861 -15010.861 295.90478 295.90478 69307.381 69307.381 -475.49312 -475.49312 Loop time of 12.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 6.946 ns/day, 3.455 hours/ns, 80.395 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.077 | 12.077 | 12.077 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039215 | 0.039215 | 0.039215 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30259 | 0.30259 | 0.30259 | 0.0 | 2.43 Other | | 0.0196 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316548 ave 316548 max 316548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316548 Ave neighs/atom = 79.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.480011097385, Press = 2.65990926321248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14857.904 -14857.904 -15010.861 -15010.861 295.90478 295.90478 69307.381 69307.381 -475.49312 -475.49312 20000 -14859.848 -14859.848 -15012.971 -15012.971 296.22717 296.22717 69302.467 69302.467 -587.65963 -587.65963 Loop time of 12.4977 on 1 procs for 1000 steps with 4000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.015 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059428 | 0.059428 | 0.059428 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38344 | 0.38344 | 0.38344 | 0.0 | 3.07 Other | | 0.01994 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316396 ave 316396 max 316396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316396 Ave neighs/atom = 79.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.50545757803, Press = 0.776680499757156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14859.848 -14859.848 -15012.971 -15012.971 296.22717 296.22717 69302.467 69302.467 -587.65963 -587.65963 21000 -14852.715 -14852.715 -15007.879 -15007.879 300.17487 300.17487 69376.473 69376.473 -1530.3839 -1530.3839 Loop time of 11.5639 on 1 procs for 1000 steps with 4000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.476 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.122 | 11.122 | 11.122 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059193 | 0.059193 | 0.059193 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34296 | 0.34296 | 0.34296 | 0.0 | 2.97 Other | | 0.04003 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316394 ave 316394 max 316394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316394 Ave neighs/atom = 79.0985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.60599520919, Press = 1.03668709331794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14852.715 -14852.715 -15007.879 -15007.879 300.17487 300.17487 69376.473 69376.473 -1530.3839 -1530.3839 22000 -14861.643 -14861.643 -15012.778 -15012.778 292.3803 292.3803 69263.634 69263.634 554.96264 554.96264 Loop time of 11.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.846 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.781 | 10.781 | 10.781 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 1.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40308 | 0.40308 | 0.40308 | 0.0 | 3.54 Other | | 0.06001 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316440 ave 316440 max 316440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316440 Ave neighs/atom = 79.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.637632431308, Press = 0.685604778775775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14861.643 -14861.643 -15012.778 -15012.778 292.3803 292.3803 69263.634 69263.634 554.96264 554.96264 23000 -14858.631 -14858.631 -15011.982 -15011.982 296.66857 296.66857 69290.046 69290.046 -20.81395 -20.81395 Loop time of 9.70562 on 1 procs for 1000 steps with 4000 atoms Performance: 8.902 ns/day, 2.696 hours/ns, 103.033 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3622 | 9.3622 | 9.3622 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059118 | 0.059118 | 0.059118 | 0.0 | 0.61 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 2.52 Other | | 0.03997 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316488 ave 316488 max 316488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316488 Ave neighs/atom = 79.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50663277116, Press = -1.31153786155453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14858.631 -14858.631 -15011.982 -15011.982 296.66857 296.66857 69290.046 69290.046 -20.81395 -20.81395 24000 -14861.654 -14861.654 -15009.652 -15009.652 286.31196 286.31196 69290.401 69290.401 547.11097 547.11097 Loop time of 9.18338 on 1 procs for 1000 steps with 4000 atoms Performance: 9.408 ns/day, 2.551 hours/ns, 108.892 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9089 | 8.9089 | 8.9089 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07049 | 0.07049 | 0.07049 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 1.79 Other | | 0.03999 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316662 ave 316662 max 316662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316662 Ave neighs/atom = 79.1655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.528693826913, Press = -0.432213556810302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14861.654 -14861.654 -15009.652 -15009.652 286.31196 286.31196 69290.401 69290.401 547.11097 547.11097 25000 -14855.227 -14855.227 -15008.884 -15008.884 297.26014 297.26014 69241.263 69241.263 2181.2868 2181.2868 Loop time of 12.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.482 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34109 | 0.34109 | 0.34109 | 0.0 | 2.75 Other | | 0.03982 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316566 ave 316566 max 316566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316566 Ave neighs/atom = 79.1415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470001553231, Press = -0.922880326754949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14855.227 -14855.227 -15008.884 -15008.884 297.26014 297.26014 69241.263 69241.263 2181.2868 2181.2868 26000 -14859.629 -14859.629 -15011.043 -15011.043 292.92123 292.92123 69237.566 69237.566 1740.8065 1740.8065 Loop time of 10.8282 on 1 procs for 1000 steps with 4000 atoms Performance: 7.979 ns/day, 3.008 hours/ns, 92.352 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059343 | 0.059343 | 0.059343 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 2.79 Other | | 0.01989 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316658 ave 316658 max 316658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316658 Ave neighs/atom = 79.1645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509421083421, Press = 0.523691324473063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14859.629 -14859.629 -15011.043 -15011.043 292.92123 292.92123 69237.566 69237.566 1740.8065 1740.8065 27000 -14852.553 -14852.553 -15010.122 -15010.122 304.82883 304.82883 69291.253 69291.253 431.85327 431.85327 Loop time of 9.81078 on 1 procs for 1000 steps with 4000 atoms Performance: 8.807 ns/day, 2.725 hours/ns, 101.929 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3664 | 9.3664 | 9.3664 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059668 | 0.059668 | 0.059668 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 3.71 Other | | 0.02069 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316584 ave 316584 max 316584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316584 Ave neighs/atom = 79.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529923269882, Press = -0.530193734913892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14852.553 -14852.553 -15010.122 -15010.122 304.82883 304.82883 69291.253 69291.253 431.85327 431.85327 28000 -14860.792 -14860.792 -15011.702 -15011.702 291.94517 291.94517 69296.2 69296.2 -42.876576 -42.876576 Loop time of 10.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 8.628 ns/day, 2.782 hours/ns, 99.859 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5603 | 9.5603 | 9.5603 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099438 | 0.099438 | 0.099438 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29449 | 0.29449 | 0.29449 | 0.0 | 2.94 Other | | 0.05985 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316552 ave 316552 max 316552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316552 Ave neighs/atom = 79.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.541465585424, Press = -1.15606624043354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14860.792 -14860.792 -15011.702 -15011.702 291.94517 291.94517 69296.2 69296.2 -42.876576 -42.876576 29000 -14862.605 -14862.605 -15013.9 -15013.9 292.68932 292.68932 69242.581 69242.581 820.08552 820.08552 Loop time of 8.08336 on 1 procs for 1000 steps with 4000 atoms Performance: 10.689 ns/day, 2.245 hours/ns, 123.711 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8423 | 7.8423 | 7.8423 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059211 | 0.059211 | 0.059211 | 0.0 | 0.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 2.01 Other | | 0.01969 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316586 ave 316586 max 316586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316586 Ave neighs/atom = 79.1465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543848285742, Press = -0.829719918671313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14862.605 -14862.605 -15013.9 -15013.9 292.68932 292.68932 69242.581 69242.581 820.08552 820.08552 30000 -14851.625 -14851.625 -15005.98 -15005.98 298.61083 298.61083 69293.924 69293.924 1258.8238 1258.8238 Loop time of 8.39404 on 1 procs for 1000 steps with 4000 atoms Performance: 10.293 ns/day, 2.332 hours/ns, 119.132 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1317 | 8.1317 | 8.1317 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038901 | 0.038901 | 0.038901 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20335 | 0.20335 | 0.20335 | 0.0 | 2.42 Other | | 0.02006 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316532 ave 316532 max 316532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316532 Ave neighs/atom = 79.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.54658273519, Press = -0.705725608831371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14851.625 -14851.625 -15005.98 -15005.98 298.61083 298.61083 69293.924 69293.924 1258.8238 1258.8238 31000 -14860.112 -14860.112 -15013.049 -15013.049 295.86518 295.86518 69300.497 69300.497 -724.4527 -724.4527 Loop time of 7.87287 on 1 procs for 1000 steps with 4000 atoms Performance: 10.974 ns/day, 2.187 hours/ns, 127.018 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5898 | 7.5898 | 7.5898 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038987 | 0.038987 | 0.038987 | 0.0 | 0.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.22429 | 0.22429 | 0.22429 | 0.0 | 2.85 Other | | 0.01971 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316686 ave 316686 max 316686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316686 Ave neighs/atom = 79.1715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.57487819885, Press = 0.588694197106857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14860.112 -14860.112 -15013.049 -15013.049 295.86518 295.86518 69300.497 69300.497 -724.4527 -724.4527 32000 -14857.013 -14857.013 -15008.679 -15008.679 293.40835 293.40835 69314.457 69314.457 -127.64105 -127.64105 Loop time of 7.62516 on 1 procs for 1000 steps with 4000 atoms Performance: 11.331 ns/day, 2.118 hours/ns, 131.145 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3684 | 7.3684 | 7.3684 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1788 | 0.1788 | 0.1788 | 0.0 | 2.34 Other | | 0.0393 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316286 ave 316286 max 316286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316286 Ave neighs/atom = 79.0715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.502663139718, Press = -0.309505693101298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14857.013 -14857.013 -15008.679 -15008.679 293.40835 293.40835 69314.457 69314.457 -127.64105 -127.64105 33000 -14863.46 -14863.46 -15014.042 -15014.042 291.31118 291.31118 69248.844 69248.844 591.43644 591.43644 Loop time of 8.38557 on 1 procs for 1000 steps with 4000 atoms Performance: 10.303 ns/day, 2.329 hours/ns, 119.253 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1161 | 8.1161 | 8.1161 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 2.42 Other | | 0.01981 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316582 ave 316582 max 316582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316582 Ave neighs/atom = 79.1455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484010875616, Press = 0.165017462269338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14863.46 -14863.46 -15014.042 -15014.042 291.31118 291.31118 69248.844 69248.844 591.43644 591.43644 34000 -14860.999 -14860.999 -15011.767 -15011.767 291.67178 291.67178 69263.217 69263.217 812.79044 812.79044 Loop time of 7.99943 on 1 procs for 1000 steps with 4000 atoms Performance: 10.801 ns/day, 2.222 hours/ns, 125.009 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7307 | 7.7307 | 7.7307 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03889 | 0.03889 | 0.03889 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21051 | 0.21051 | 0.21051 | 0.0 | 2.63 Other | | 0.01926 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316550 ave 316550 max 316550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316550 Ave neighs/atom = 79.1375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482399169162, Press = -0.0603107216306072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14860.999 -14860.999 -15011.767 -15011.767 291.67178 291.67178 69263.217 69263.217 812.79044 812.79044 35000 -14852.632 -14852.632 -15007.735 -15007.735 300.05764 300.05764 69346.984 69346.984 -590.32705 -590.32705 Loop time of 7.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.155 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5803 | 7.5803 | 7.5803 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061547 | 0.061547 | 0.061547 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20277 | 0.20277 | 0.20277 | 0.0 | 2.58 Other | | 0.01974 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316580 ave 316580 max 316580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316580 Ave neighs/atom = 79.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.50271220511, Press = -0.72066819611399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14852.632 -14852.632 -15007.735 -15007.735 300.05764 300.05764 69346.984 69346.984 -590.32705 -590.32705 36000 -14862.481 -14862.481 -15011.846 -15011.846 288.95793 288.95793 69336.639 69336.639 -1430.2768 -1430.2768 Loop time of 12.2092 on 1 procs for 1000 steps with 4000 atoms Performance: 7.077 ns/day, 3.391 hours/ns, 81.905 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.891 | 11.891 | 11.891 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24025 | 0.24025 | 0.24025 | 0.0 | 1.97 Other | | 0.03948 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316372 ave 316372 max 316372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316372 Ave neighs/atom = 79.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.539881655192, Press = -0.843694614085706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14862.481 -14862.481 -15011.846 -15011.846 288.95793 288.95793 69336.639 69336.639 -1430.2768 -1430.2768 37000 -14859.781 -14859.781 -15010.329 -15010.329 291.24471 291.24471 69298.875 69298.875 75.849908 75.849908 Loop time of 10.6012 on 1 procs for 1000 steps with 4000 atoms Performance: 8.150 ns/day, 2.945 hours/ns, 94.329 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.212 | 10.212 | 10.212 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058404 | 0.058404 | 0.058404 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29148 | 0.29148 | 0.29148 | 0.0 | 2.75 Other | | 0.03955 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316332 ave 316332 max 316332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316332 Ave neighs/atom = 79.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490647502051, Press = -0.713343166193036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14859.781 -14859.781 -15010.329 -15010.329 291.24471 291.24471 69298.875 69298.875 75.849908 75.849908 38000 -14859.354 -14859.354 -15009.263 -15009.263 290.00943 290.00943 69304.581 69304.581 76.627305 76.627305 Loop time of 12.2824 on 1 procs for 1000 steps with 4000 atoms Performance: 7.034 ns/day, 3.412 hours/ns, 81.417 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.852 | 11.852 | 11.852 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3021 | 0.3021 | 0.3021 | 0.0 | 2.46 Other | | 0.0198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316510 ave 316510 max 316510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316510 Ave neighs/atom = 79.1275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.463082010162, Press = -1.06887057839187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14859.354 -14859.354 -15009.263 -15009.263 290.00943 290.00943 69304.581 69304.581 76.627305 76.627305 39000 -14856.368 -14856.368 -15010.751 -15010.751 298.66463 298.66463 69274.423 69274.423 631.07063 631.07063 Loop time of 9.04753 on 1 procs for 1000 steps with 4000 atoms Performance: 9.550 ns/day, 2.513 hours/ns, 110.527 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6882 | 8.6882 | 8.6882 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078509 | 0.078509 | 0.078509 | 0.0 | 0.87 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 2.67 Other | | 0.03947 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316638 ave 316638 max 316638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316638 Ave neighs/atom = 79.1595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.439905644456, Press = -1.01634846472176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14856.368 -14856.368 -15010.751 -15010.751 298.66463 298.66463 69274.423 69274.423 631.07063 631.07063 40000 -14859.088 -14859.088 -15011.863 -15011.863 295.55403 295.55403 69312.26 69312.26 -727.97555 -727.97555 Loop time of 11.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 7.499 ns/day, 3.200 hours/ns, 86.794 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.129 | 11.129 | 11.129 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33362 | 0.33362 | 0.33362 | 0.0 | 2.90 Other | | 0.0196 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316444 ave 316444 max 316444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316444 Ave neighs/atom = 79.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43657065888, Press = -0.380524828306896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14859.088 -14859.088 -15011.863 -15011.863 295.55403 295.55403 69312.26 69312.26 -727.97555 -727.97555 41000 -14855.867 -14855.867 -15007.957 -15007.957 294.22773 294.22773 69416.672 69416.672 -2623.3313 -2623.3313 Loop time of 11.0086 on 1 procs for 1000 steps with 4000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.838 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.668 | 10.668 | 10.668 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078415 | 0.078415 | 0.078415 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24251 | 0.24251 | 0.24251 | 0.0 | 2.20 Other | | 0.01954 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316414 ave 316414 max 316414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316414 Ave neighs/atom = 79.1035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.418205793164, Press = -0.000646732206231595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14855.867 -14855.867 -15007.957 -15007.957 294.22773 294.22773 69416.672 69416.672 -2623.3313 -2623.3313 42000 -14852.806 -14852.806 -15008.744 -15008.744 301.67181 301.67181 69330.284 69330.284 -448.44217 -448.44217 Loop time of 11.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.782 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.796 | 10.796 | 10.796 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038185 | 0.038185 | 0.038185 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 2.37 Other | | 0.03974 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316278 ave 316278 max 316278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316278 Ave neighs/atom = 79.0695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490113876908, Press = -0.197603521223638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14852.806 -14852.806 -15008.744 -15008.744 301.67181 301.67181 69330.284 69330.284 -448.44217 -448.44217 43000 -14860.045 -14860.045 -15009.629 -15009.629 289.38027 289.38027 69355.627 69355.627 -1269.8224 -1269.8224 Loop time of 10.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 8.467 ns/day, 2.835 hours/ns, 97.996 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8049 | 9.8049 | 9.8049 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078575 | 0.078575 | 0.078575 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30124 | 0.30124 | 0.30124 | 0.0 | 2.95 Other | | 0.01975 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316456 ave 316456 max 316456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316456 Ave neighs/atom = 79.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.520943769491, Press = -0.793207272802684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14860.045 -14860.045 -15009.629 -15009.629 289.38027 289.38027 69355.627 69355.627 -1269.8224 -1269.8224 44000 -14856.192 -14856.192 -15007.911 -15007.911 293.51032 293.51032 69357.319 69357.319 -779.10753 -779.10753 Loop time of 10.2213 on 1 procs for 1000 steps with 4000 atoms Performance: 8.453 ns/day, 2.839 hours/ns, 97.835 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8197 | 9.8197 | 9.8197 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3231 | 0.3231 | 0.3231 | 0.0 | 3.16 Other | | 0.01955 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316496 ave 316496 max 316496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316496 Ave neighs/atom = 79.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.51464766811, Press = -0.397884263163041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14856.192 -14856.192 -15007.911 -15007.911 293.51032 293.51032 69357.319 69357.319 -779.10753 -779.10753 45000 -14860.03 -14860.03 -15009.698 -15009.698 289.54281 289.54281 69314.071 69314.071 -150.07125 -150.07125 Loop time of 10.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 8.407 ns/day, 2.855 hours/ns, 97.298 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8901 | 9.8901 | 9.8901 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098523 | 0.098523 | 0.098523 | 0.0 | 0.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23924 | 0.23924 | 0.23924 | 0.0 | 2.33 Other | | 0.04976 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316382 ave 316382 max 316382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316382 Ave neighs/atom = 79.0955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529775101142, Press = -0.927116593366135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14860.03 -14860.03 -15009.698 -15009.698 289.54281 289.54281 69314.071 69314.071 -150.07125 -150.07125 46000 -14859.9 -14859.9 -15010.256 -15010.256 290.87377 290.87377 69256.098 69256.098 1225.7932 1225.7932 Loop time of 10.3544 on 1 procs for 1000 steps with 4000 atoms Performance: 8.344 ns/day, 2.876 hours/ns, 96.578 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9929 | 9.9929 | 9.9929 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078967 | 0.078967 | 0.078967 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24241 | 0.24241 | 0.24241 | 0.0 | 2.34 Other | | 0.04001 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316530 ave 316530 max 316530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316530 Ave neighs/atom = 79.1325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.497445208943, Press = -0.0962617528203508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14859.9 -14859.9 -15010.256 -15010.256 290.87377 290.87377 69256.098 69256.098 1225.7932 1225.7932 47000 -14855.807 -14855.807 -15009.012 -15009.012 296.38534 296.38534 69297.197 69297.197 629.86708 629.86708 Loop time of 9.63946 on 1 procs for 1000 steps with 4000 atoms Performance: 8.963 ns/day, 2.678 hours/ns, 103.740 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1984 | 9.1984 | 9.1984 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098445 | 0.098445 | 0.098445 | 0.0 | 1.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26298 | 0.26298 | 0.26298 | 0.0 | 2.73 Other | | 0.07958 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316572 ave 316572 max 316572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316572 Ave neighs/atom = 79.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494934023597, Press = -0.957236503184291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14855.807 -14855.807 -15009.012 -15009.012 296.38534 296.38534 69297.197 69297.197 629.86708 629.86708 48000 -14860.701 -14860.701 -15012.046 -15012.046 292.78758 292.78758 69224.328 69224.328 1682.4944 1682.4944 Loop time of 10.8946 on 1 procs for 1000 steps with 4000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.789 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 0.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30293 | 0.30293 | 0.30293 | 0.0 | 2.78 Other | | 0.0615 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316544 ave 316544 max 316544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316544 Ave neighs/atom = 79.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491985346322, Press = -0.706186871596923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14860.701 -14860.701 -15012.046 -15012.046 292.78758 292.78758 69224.328 69224.328 1682.4944 1682.4944 49000 -14859.235 -14859.235 -15009.578 -15009.578 290.84918 290.84918 69209.267 69209.267 2574.314 2574.314 Loop time of 12.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.963 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.162 | 12.162 | 12.162 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078767 | 0.078767 | 0.078767 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38256 | 0.38256 | 0.38256 | 0.0 | 3.02 Other | | 0.04064 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316626 ave 316626 max 316626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316626 Ave neighs/atom = 79.1565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479260173152, Press = 0.757720515453111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14859.235 -14859.235 -15009.578 -15009.578 290.84918 290.84918 69209.267 69209.267 2574.314 2574.314 50000 -14852.067 -14852.067 -15004.539 -15004.539 294.96743 294.96743 69381.984 69381.984 -958.89748 -958.89748 Loop time of 11.7431 on 1 procs for 1000 steps with 4000 atoms Performance: 7.358 ns/day, 3.262 hours/ns, 85.157 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.323 | 11.323 | 11.323 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078731 | 0.078731 | 0.078731 | 0.0 | 0.67 Output | 0.020075 | 0.020075 | 0.020075 | 0.0 | 0.17 Modify | 0.30203 | 0.30203 | 0.30203 | 0.0 | 2.57 Other | | 0.01968 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316766 ave 316766 max 316766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316766 Ave neighs/atom = 79.1915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508080433685, Press = 0.966423614092052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14852.067 -14852.067 -15004.539 -15004.539 294.96743 294.96743 69381.984 69381.984 -958.89748 -958.89748 51000 -14862.057 -14862.057 -15012.878 -15012.878 291.7742 291.7742 69320.992 69320.992 -1045.99 -1045.99 Loop time of 10.104 on 1 procs for 1000 steps with 4000 atoms Performance: 8.551 ns/day, 2.807 hours/ns, 98.971 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7192 | 9.7192 | 9.7192 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 2.83 Other | | 0.0196 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316426 ave 316426 max 316426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316426 Ave neighs/atom = 79.1065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522819666845, Press = -0.18778313345249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14862.057 -14862.057 -15012.878 -15012.878 291.7742 291.7742 69320.992 69320.992 -1045.99 -1045.99 52000 -14856.312 -14856.312 -15008.948 -15008.948 295.28583 295.28583 69285.019 69285.019 847.73164 847.73164 Loop time of 10.5796 on 1 procs for 1000 steps with 4000 atoms Performance: 8.167 ns/day, 2.939 hours/ns, 94.521 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19029 | 0.19029 | 0.19029 | 0.0 | 1.80 Other | | 0.03958 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316346 ave 316346 max 316346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316346 Ave neighs/atom = 79.0865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49032337688, Press = -0.0963237650458936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14856.312 -14856.312 -15008.948 -15008.948 295.28583 295.28583 69285.019 69285.019 847.73164 847.73164 53000 -14860.169 -14860.169 -15009.184 -15009.184 288.27892 288.27892 69322.932 69322.932 -383.22469 -383.22469 Loop time of 9.69201 on 1 procs for 1000 steps with 4000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.178 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2885 | 9.2885 | 9.2885 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058907 | 0.058907 | 0.058907 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30509 | 0.30509 | 0.30509 | 0.0 | 3.15 Other | | 0.03948 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316624 ave 316624 max 316624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316624 Ave neighs/atom = 79.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508477903157, Press = 0.448041434889042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14860.169 -14860.169 -15009.184 -15009.184 288.27892 288.27892 69322.932 69322.932 -383.22469 -383.22469 54000 -14860.802 -14860.802 -15012.12 -15012.12 292.73489 292.73489 69354.07 69354.07 -1839.0004 -1839.0004 Loop time of 9.30475 on 1 procs for 1000 steps with 4000 atoms Performance: 9.286 ns/day, 2.585 hours/ns, 107.472 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8933 | 8.8933 | 8.8933 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078802 | 0.078802 | 0.078802 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31241 | 0.31241 | 0.31241 | 0.0 | 3.36 Other | | 0.02018 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316318 ave 316318 max 316318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316318 Ave neighs/atom = 79.0795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491841443745, Press = 0.0181655611407398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14860.802 -14860.802 -15012.12 -15012.12 292.73489 292.73489 69354.07 69354.07 -1839.0004 -1839.0004 55000 -14858.719 -14858.719 -15010.844 -15010.844 294.29466 294.29466 69340.526 69340.526 -1096.6568 -1096.6568 Loop time of 11.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 7.779 ns/day, 3.085 hours/ns, 90.031 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058721 | 0.058721 | 0.058721 | 0.0 | 0.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.32101 | 0.32101 | 0.32101 | 0.0 | 2.89 Other | | 0.01979 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316302 ave 316302 max 316302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316302 Ave neighs/atom = 79.0755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.461715032122, Press = 0.546101937942346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14858.719 -14858.719 -15010.844 -15010.844 294.29466 294.29466 69340.526 69340.526 -1096.6568 -1096.6568 56000 -14854.635 -14854.635 -15009.015 -15009.015 298.65905 298.65905 69390.457 69390.457 -1994.5964 -1994.5964 Loop time of 9.91843 on 1 procs for 1000 steps with 4000 atoms Performance: 8.711 ns/day, 2.755 hours/ns, 100.822 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5056 | 9.5056 | 9.5056 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09877 | 0.09877 | 0.09877 | 0.0 | 1.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.29411 | 0.29411 | 0.29411 | 0.0 | 2.97 Other | | 0.0199 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316446 ave 316446 max 316446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316446 Ave neighs/atom = 79.1115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.492751693943, Press = -0.329400544065471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14854.635 -14854.635 -15009.015 -15009.015 298.65905 298.65905 69390.457 69390.457 -1994.5964 -1994.5964 57000 -14859.611 -14859.611 -15010.846 -15010.846 292.57414 292.57414 69319.872 69319.872 -688.74519 -688.74519 Loop time of 9.0496 on 1 procs for 1000 steps with 4000 atoms Performance: 9.547 ns/day, 2.514 hours/ns, 110.502 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7412 | 8.7412 | 8.7412 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0785 | 0.0785 | 0.0785 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21046 | 0.21046 | 0.21046 | 0.0 | 2.33 Other | | 0.01941 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316392 ave 316392 max 316392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316392 Ave neighs/atom = 79.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488362552483, Press = -0.767990756672744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14859.611 -14859.611 -15010.846 -15010.846 292.57414 292.57414 69319.872 69319.872 -688.74519 -688.74519 58000 -14854.544 -14854.544 -15007.626 -15007.626 296.14672 296.14672 69304.038 69304.038 598.74517 598.74517 Loop time of 9.88096 on 1 procs for 1000 steps with 4000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.205 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4614 | 9.4614 | 9.4614 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058307 | 0.058307 | 0.058307 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32168 | 0.32168 | 0.32168 | 0.0 | 3.26 Other | | 0.03953 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316366 ave 316366 max 316366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316366 Ave neighs/atom = 79.0915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477422413946, Press = -0.765750134022481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14854.544 -14854.544 -15007.626 -15007.626 296.14672 296.14672 69304.038 69304.038 598.74517 598.74517 59000 -14858.638 -14858.638 -15010.58 -15010.58 293.94294 293.94294 69268.424 69268.424 816.72212 816.72212 Loop time of 10.3723 on 1 procs for 1000 steps with 4000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.411 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.073 | 10.073 | 10.073 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24087 | 0.24087 | 0.24087 | 0.0 | 2.32 Other | | 0.01954 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316594 ave 316594 max 316594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316594 Ave neighs/atom = 79.1485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483639092337, Press = 0.4556438149044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14858.638 -14858.638 -15010.58 -15010.58 293.94294 293.94294 69268.424 69268.424 816.72212 816.72212 60000 -14858.859 -14858.859 -15012.129 -15012.129 296.51247 296.51247 69312.669 69312.669 -614.03493 -614.03493 Loop time of 11.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.223 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078983 | 0.078983 | 0.078983 | 0.0 | 0.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26202 | 0.26202 | 0.26202 | 0.0 | 2.36 Other | | 0.05976 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316414 ave 316414 max 316414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316414 Ave neighs/atom = 79.1035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488754168589, Press = -0.0694326307124554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14858.859 -14858.859 -15012.129 -15012.129 296.51247 296.51247 69312.669 69312.669 -614.03493 -614.03493 61000 -14859.186 -14859.186 -15010.622 -15010.622 292.96254 292.96254 69264.139 69264.139 943.69562 943.69562 Loop time of 10.5006 on 1 procs for 1000 steps with 4000 atoms Performance: 8.228 ns/day, 2.917 hours/ns, 95.233 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.069 | 10.069 | 10.069 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058953 | 0.058953 | 0.058953 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33255 | 0.33255 | 0.33255 | 0.0 | 3.17 Other | | 0.03975 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316498 ave 316498 max 316498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316498 Ave neighs/atom = 79.1245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.513996264187, Press = -0.633974309360052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14859.186 -14859.186 -15010.622 -15010.622 292.96254 292.96254 69264.139 69264.139 943.69562 943.69562 62000 -14858.546 -14858.546 -15008.658 -15008.658 290.40282 290.40282 69284.346 69284.346 823.0657 823.0657 Loop time of 10.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 8.120 ns/day, 2.956 hours/ns, 93.983 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.36 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.3608 | 0.3608 | 0.3608 | 0.0 | 3.39 Other | | 0.01954 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316712 ave 316712 max 316712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316712 Ave neighs/atom = 79.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507449777391, Press = 0.101339209209184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14858.546 -14858.546 -15008.658 -15008.658 290.40282 290.40282 69284.346 69284.346 823.0657 823.0657 63000 -14859.958 -14859.958 -15009.513 -15009.513 289.32248 289.32248 69284.956 69284.956 487.2091 487.2091 Loop time of 9.97898 on 1 procs for 1000 steps with 4000 atoms Performance: 8.658 ns/day, 2.772 hours/ns, 100.211 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6571 | 9.6571 | 9.6571 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.263 | 0.263 | 0.263 | 0.0 | 2.64 Other | | 0.0199 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316686 ave 316686 max 316686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316686 Ave neighs/atom = 79.1715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.5194636826, Press = 0.295667900329507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14859.958 -14859.958 -15009.513 -15009.513 289.32248 289.32248 69284.956 69284.956 487.2091 487.2091 64000 -14857.508 -14857.508 -15010.177 -15010.177 295.34851 295.34851 69299.468 69299.468 -32.184619 -32.184619 Loop time of 11.4079 on 1 procs for 1000 steps with 4000 atoms Performance: 7.574 ns/day, 3.169 hours/ns, 87.659 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.784 | 10.784 | 10.784 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 1.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42554 | 0.42554 | 0.42554 | 0.0 | 3.73 Other | | 0.01948 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316590 ave 316590 max 316590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316590 Ave neighs/atom = 79.1475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.500119652525, Press = 0.183270717443413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14857.508 -14857.508 -15010.177 -15010.177 295.34851 295.34851 69299.468 69299.468 -32.184619 -32.184619 65000 -14864.178 -14864.178 -15013.149 -15013.149 288.19439 288.19439 69322.298 69322.298 -1240.6132 -1240.6132 Loop time of 9.88058 on 1 procs for 1000 steps with 4000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.209 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5792 | 9.5792 | 9.5792 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058478 | 0.058478 | 0.058478 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22167 | 0.22167 | 0.22167 | 0.0 | 2.24 Other | | 0.02121 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316490 ave 316490 max 316490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316490 Ave neighs/atom = 79.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477721485576, Press = -0.812828168365444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14864.178 -14864.178 -15013.149 -15013.149 288.19439 288.19439 69322.298 69322.298 -1240.6132 -1240.6132 66000 -14854.439 -14854.439 -15007.874 -15007.874 296.83136 296.83136 69278.53 69278.53 1145.3549 1145.3549 Loop time of 10.7802 on 1 procs for 1000 steps with 4000 atoms Performance: 8.015 ns/day, 2.994 hours/ns, 92.763 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058644 | 0.058644 | 0.058644 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 2.06 Other | | 0.03959 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316384 ave 316384 max 316384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316384 Ave neighs/atom = 79.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458773911688, Press = -0.286061994574395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14854.439 -14854.439 -15007.874 -15007.874 296.83136 296.83136 69278.53 69278.53 1145.3549 1145.3549 67000 -14859.038 -14859.038 -15009.95 -15009.95 291.94901 291.94901 69250.088 69250.088 1458.4505 1458.4505 Loop time of 9.04866 on 1 procs for 1000 steps with 4000 atoms Performance: 9.548 ns/day, 2.514 hours/ns, 110.514 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7316 | 8.7316 | 8.7316 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058048 | 0.058048 | 0.058048 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23961 | 0.23961 | 0.23961 | 0.0 | 2.65 Other | | 0.0194 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316502 ave 316502 max 316502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316502 Ave neighs/atom = 79.1255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.461889134287, Press = 0.264843324373362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14859.038 -14859.038 -15009.95 -15009.95 291.94901 291.94901 69250.088 69250.088 1458.4505 1458.4505 68000 -14860.321 -14860.321 -15010.042 -15010.042 289.64516 289.64516 69308.854 69308.854 -171.45229 -171.45229 Loop time of 9.50533 on 1 procs for 1000 steps with 4000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.204 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1446 | 9.1446 | 9.1446 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30231 | 0.30231 | 0.30231 | 0.0 | 3.18 Other | | 0.01971 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316688 ave 316688 max 316688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316688 Ave neighs/atom = 79.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.486720013112, Press = 0.272026465120669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14860.321 -14860.321 -15010.042 -15010.042 289.64516 289.64516 69308.854 69308.854 -171.45229 -171.45229 69000 -14860.257 -14860.257 -15012.588 -15012.588 294.69295 294.69295 69341.267 69341.267 -1546.2025 -1546.2025 Loop time of 8.2556 on 1 procs for 1000 steps with 4000 atoms Performance: 10.466 ns/day, 2.293 hours/ns, 121.130 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9922 | 7.9922 | 7.9922 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18327 | 0.18327 | 0.18327 | 0.0 | 2.22 Other | | 0.04147 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316548 ave 316548 max 316548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316548 Ave neighs/atom = 79.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491836052701, Press = 0.389347476418906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14860.257 -14860.257 -15012.588 -15012.588 294.69295 294.69295 69341.267 69341.267 -1546.2025 -1546.2025 70000 -14862.163 -14862.163 -15012.455 -15012.455 290.74933 290.74933 69295.021 69295.021 -304.1877 -304.1877 Loop time of 10.6052 on 1 procs for 1000 steps with 4000 atoms Performance: 8.147 ns/day, 2.946 hours/ns, 94.294 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.194 | 10.194 | 10.194 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33222 | 0.33222 | 0.33222 | 0.0 | 3.13 Other | | 0.01957 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316406 ave 316406 max 316406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316406 Ave neighs/atom = 79.1015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488753302279, Press = -0.0778586545795714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14862.163 -14862.163 -15012.455 -15012.455 290.74933 290.74933 69295.021 69295.021 -304.1877 -304.1877 71000 -14856.459 -14856.459 -15008.376 -15008.376 293.89463 293.89463 69353.563 69353.563 -1156.7919 -1156.7919 Loop time of 9.96755 on 1 procs for 1000 steps with 4000 atoms Performance: 8.668 ns/day, 2.769 hours/ns, 100.326 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5055 | 9.5055 | 9.5055 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078987 | 0.078987 | 0.078987 | 0.0 | 0.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36344 | 0.36344 | 0.36344 | 0.0 | 3.65 Other | | 0.0196 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316608 ave 316608 max 316608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316608 Ave neighs/atom = 79.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477374996421, Press = -0.00984741007965421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14856.459 -14856.459 -15008.376 -15008.376 293.89463 293.89463 69353.563 69353.563 -1156.7919 -1156.7919 72000 -14856.951 -14856.951 -15009.67 -15009.67 295.4442 295.4442 69298.688 69298.688 99.408411 99.408411 Loop time of 8.43469 on 1 procs for 1000 steps with 4000 atoms Performance: 10.243 ns/day, 2.343 hours/ns, 118.558 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1706 | 8.1706 | 8.1706 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 2.38 Other | | 0.0197 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316318 ave 316318 max 316318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316318 Ave neighs/atom = 79.0795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464464889391, Press = -0.28540489162739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -14856.951 -14856.951 -15009.67 -15009.67 295.4442 295.4442 69298.688 69298.688 99.408411 99.408411 73000 -14861.777 -14861.777 -15012.322 -15012.322 291.24103 291.24103 69329.019 69329.019 -1312.5704 -1312.5704 Loop time of 10.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.335 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30205 | 0.30205 | 0.30205 | 0.0 | 2.82 Other | | 0.0198 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316492 ave 316492 max 316492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316492 Ave neighs/atom = 79.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.434615221111, Press = -0.426162725135525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -14861.777 -14861.777 -15012.322 -15012.322 291.24103 291.24103 69329.019 69329.019 -1312.5704 -1312.5704 74000 -14860.228 -14860.228 -15012.935 -15012.935 295.42217 295.42217 69272.637 69272.637 175.42221 175.42221 Loop time of 9.82899 on 1 procs for 1000 steps with 4000 atoms Performance: 8.790 ns/day, 2.730 hours/ns, 101.740 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5502 | 9.5502 | 9.5502 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058462 | 0.058462 | 0.058462 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20084 | 0.20084 | 0.20084 | 0.0 | 2.04 Other | | 0.01943 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316470 ave 316470 max 316470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316470 Ave neighs/atom = 79.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.431483246309, Press = -0.551105724141744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -14860.228 -14860.228 -15012.935 -15012.935 295.42217 295.42217 69272.637 69272.637 175.42221 175.42221 75000 -14860.188 -14860.188 -15011.429 -15011.429 292.58636 292.58636 69242.363 69242.363 1264.7393 1264.7393 Loop time of 8.93803 on 1 procs for 1000 steps with 4000 atoms Performance: 9.667 ns/day, 2.483 hours/ns, 111.881 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5567 | 8.5567 | 8.5567 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28294 | 0.28294 | 0.28294 | 0.0 | 3.17 Other | | 0.05979 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316636 ave 316636 max 316636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316636 Ave neighs/atom = 79.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420509606624, Press = -0.277365121686575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -14860.188 -14860.188 -15011.429 -15011.429 292.58636 292.58636 69242.363 69242.363 1264.7393 1264.7393 76000 -14856.001 -14856.001 -15008.017 -15008.017 294.08642 294.08642 69313.851 69313.851 134.79268 134.79268 Loop time of 8.99954 on 1 procs for 1000 steps with 4000 atoms Performance: 9.600 ns/day, 2.500 hours/ns, 111.117 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.76 | 8.76 | 8.76 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18152 | 0.18152 | 0.18152 | 0.0 | 2.02 Other | | 0.01958 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316564 ave 316564 max 316564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316564 Ave neighs/atom = 79.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43941824961, Press = 0.438205121128196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -14856.001 -14856.001 -15008.017 -15008.017 294.08642 294.08642 69313.851 69313.851 134.79268 134.79268 77000 -14856.681 -14856.681 -15010.465 -15010.465 297.50561 297.50561 69310.933 69310.933 -288.96859 -288.96859 Loop time of 8.56349 on 1 procs for 1000 steps with 4000 atoms Performance: 10.089 ns/day, 2.379 hours/ns, 116.775 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.204 | 8.204 | 8.204 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078704 | 0.078704 | 0.078704 | 0.0 | 0.92 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24133 | 0.24133 | 0.24133 | 0.0 | 2.82 Other | | 0.03945 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316512 ave 316512 max 316512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316512 Ave neighs/atom = 79.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.430800853631, Press = -0.20774116422847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -14856.681 -14856.681 -15010.465 -15010.465 297.50561 297.50561 69310.933 69310.933 -288.96859 -288.96859 78000 -14866.555 -14866.555 -15013.384 -15013.384 284.05159 284.05159 69318.711 69318.711 -1268.9657 -1268.9657 Loop time of 9.30435 on 1 procs for 1000 steps with 4000 atoms Performance: 9.286 ns/day, 2.585 hours/ns, 107.477 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9652 | 8.9652 | 8.9652 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058844 | 0.058844 | 0.058844 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26086 | 0.26086 | 0.26086 | 0.0 | 2.80 Other | | 0.01945 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316406 ave 316406 max 316406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316406 Ave neighs/atom = 79.1015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.406066376307, Press = -0.261422549928186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -14866.555 -14866.555 -15013.384 -15013.384 284.05159 284.05159 69318.711 69318.711 -1268.9657 -1268.9657 79000 -14856.231 -14856.231 -15009.133 -15009.133 295.79911 295.79911 69360.654 69360.654 -1365.1687 -1365.1687 Loop time of 10.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 8.255 ns/day, 2.907 hours/ns, 95.541 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058757 | 0.058757 | 0.058757 | 0.0 | 0.56 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.24637 | 0.24637 | 0.24637 | 0.0 | 2.35 Other | | 0.05982 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316416 ave 316416 max 316416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316416 Ave neighs/atom = 79.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.38775402924, Press = 0.0522702806779319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -14856.231 -14856.231 -15009.133 -15009.133 295.79911 295.79911 69360.654 69360.654 -1365.1687 -1365.1687 80000 -14863.786 -14863.786 -15011.803 -15011.803 286.34967 286.34967 69263.886 69263.886 600.51879 600.51879 Loop time of 7.52943 on 1 procs for 1000 steps with 4000 atoms Performance: 11.475 ns/day, 2.092 hours/ns, 132.812 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2279 | 7.2279 | 7.2279 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24287 | 0.24287 | 0.24287 | 0.0 | 3.23 Other | | 0.01953 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316362 ave 316362 max 316362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316362 Ave neighs/atom = 79.0905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364639463841, Press = -0.552359666296135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -14863.786 -14863.786 -15011.803 -15011.803 286.34967 286.34967 69263.886 69263.886 600.51879 600.51879 81000 -14859.613 -14859.613 -15009.102 -15009.102 289.19636 289.19636 69257.227 69257.227 1377.9325 1377.9325 Loop time of 9.70654 on 1 procs for 1000 steps with 4000 atoms Performance: 8.901 ns/day, 2.696 hours/ns, 103.023 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3265 | 9.3265 | 9.3265 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078774 | 0.078774 | 0.078774 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22143 | 0.22143 | 0.22143 | 0.0 | 2.28 Other | | 0.07979 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316606 ave 316606 max 316606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316606 Ave neighs/atom = 79.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365314794548, Press = -0.0782061602813961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -14859.613 -14859.613 -15009.102 -15009.102 289.19636 289.19636 69257.227 69257.227 1377.9325 1377.9325 82000 -14858.443 -14858.443 -15009.878 -15009.878 292.96173 292.96173 69242.406 69242.406 1766.3283 1766.3283 Loop time of 7.47044 on 1 procs for 1000 steps with 4000 atoms Performance: 11.566 ns/day, 2.075 hours/ns, 133.861 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.207 | 7.207 | 7.207 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18481 | 0.18481 | 0.18481 | 0.0 | 2.47 Other | | 0.03984 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316636 ave 316636 max 316636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316636 Ave neighs/atom = 79.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.368753713582, Press = 0.490931694111592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -14858.443 -14858.443 -15009.878 -15009.878 292.96173 292.96173 69242.406 69242.406 1766.3283 1766.3283 83000 -14860.627 -14860.627 -15011.316 -15011.316 291.51955 291.51955 69280.301 69280.301 446.67496 446.67496 Loop time of 7.90136 on 1 procs for 1000 steps with 4000 atoms Performance: 10.935 ns/day, 2.195 hours/ns, 126.560 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6316 | 7.6316 | 7.6316 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21019 | 0.21019 | 0.21019 | 0.0 | 2.66 Other | | 0.02156 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316706 ave 316706 max 316706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316706 Ave neighs/atom = 79.1765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376867229279, Press = -0.102465047482563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -14860.627 -14860.627 -15011.316 -15011.316 291.51955 291.51955 69280.301 69280.301 446.67496 446.67496 84000 -14859.383 -14859.383 -15008.968 -15008.968 289.3821 289.3821 69265.511 69265.511 1228.3505 1228.3505 Loop time of 8.32925 on 1 procs for 1000 steps with 4000 atoms Performance: 10.373 ns/day, 2.314 hours/ns, 120.059 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0098 | 8.0098 | 8.0098 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24121 | 0.24121 | 0.24121 | 0.0 | 2.90 Other | | 0.01947 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316576 ave 316576 max 316576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316576 Ave neighs/atom = 79.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366808947322, Press = 0.515053439123144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -14859.383 -14859.383 -15008.968 -15008.968 289.3821 289.3821 69265.511 69265.511 1228.3505 1228.3505 85000 -14855.173 -14855.173 -15008.846 -15008.846 297.2897 297.2897 69335.404 69335.404 -609.15856 -609.15856 Loop time of 7.67571 on 1 procs for 1000 steps with 4000 atoms Performance: 11.256 ns/day, 2.132 hours/ns, 130.281 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3546 | 7.3546 | 7.3546 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058759 | 0.058759 | 0.058759 | 0.0 | 0.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 3.16 Other | | 0.01954 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316606 ave 316606 max 316606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316606 Ave neighs/atom = 79.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.384839894261, Press = -0.271643724829274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -14855.173 -14855.173 -15008.846 -15008.846 297.2897 297.2897 69335.404 69335.404 -609.15856 -609.15856 86000 -14857.315 -14857.315 -15009.953 -15009.953 295.28869 295.28869 69296.057 69296.057 208.86516 208.86516 Loop time of 6.84622 on 1 procs for 1000 steps with 4000 atoms Performance: 12.620 ns/day, 1.902 hours/ns, 146.066 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5686 | 6.5686 | 6.5686 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21915 | 0.21915 | 0.21915 | 0.0 | 3.20 Other | | 0.01973 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316522 ave 316522 max 316522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316522 Ave neighs/atom = 79.1305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377231571271, Press = -0.352082281723692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -14857.315 -14857.315 -15009.953 -15009.953 295.28869 295.28869 69296.057 69296.057 208.86516 208.86516 87000 -14860.298 -14860.298 -15011.254 -15011.254 292.03359 292.03359 69298.632 69298.632 -7.8735676 -7.8735676 Loop time of 10.694 on 1 procs for 1000 steps with 4000 atoms Performance: 8.079 ns/day, 2.971 hours/ns, 93.511 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.374 | 10.374 | 10.374 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26124 | 0.26124 | 0.26124 | 0.0 | 2.44 Other | | 0.01963 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316478 ave 316478 max 316478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316478 Ave neighs/atom = 79.1195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378584125963, Press = -0.226805821791507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -14860.298 -14860.298 -15011.254 -15011.254 292.03359 292.03359 69298.632 69298.632 -7.8735676 -7.8735676 88000 -14858.378 -14858.378 -15009.707 -15009.707 292.75482 292.75482 69174.479 69174.479 3625.8836 3625.8836 Loop time of 9.92512 on 1 procs for 1000 steps with 4000 atoms Performance: 8.705 ns/day, 2.757 hours/ns, 100.754 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5856 | 9.5856 | 9.5856 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058609 | 0.058609 | 0.058609 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24129 | 0.24129 | 0.24129 | 0.0 | 2.43 Other | | 0.03957 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316560 ave 316560 max 316560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316560 Ave neighs/atom = 79.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378937687013, Press = 0.331430592624643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -14858.378 -14858.378 -15009.707 -15009.707 292.75482 292.75482 69174.479 69174.479 3625.8836 3625.8836 89000 -14859.823 -14859.823 -15009.486 -15009.486 289.53161 289.53161 69283.636 69283.636 710.51384 710.51384 Loop time of 10.6063 on 1 procs for 1000 steps with 4000 atoms Performance: 8.146 ns/day, 2.946 hours/ns, 94.284 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038711 | 0.038711 | 0.038711 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21259 | 0.21259 | 0.21259 | 0.0 | 2.00 Other | | 0.03973 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316934 ave 316934 max 316934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316934 Ave neighs/atom = 79.2335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366009080112, Press = 0.387716610449608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -14859.823 -14859.823 -15009.486 -15009.486 289.53161 289.53161 69283.636 69283.636 710.51384 710.51384 90000 -14861.494 -14861.494 -15013.453 -15013.453 293.97463 293.97463 69271.731 69271.731 8.5123164 8.5123164 Loop time of 9.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 9.191 ns/day, 2.611 hours/ns, 106.376 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1306 | 9.1306 | 9.1306 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059197 | 0.059197 | 0.059197 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19127 | 0.19127 | 0.19127 | 0.0 | 2.03 Other | | 0.01954 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316542 ave 316542 max 316542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316542 Ave neighs/atom = 79.1355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371655962374, Press = 0.111679297586404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -14861.494 -14861.494 -15013.453 -15013.453 293.97463 293.97463 69271.731 69271.731 8.5123164 8.5123164 91000 -14863.696 -14863.696 -15013.993 -15013.993 290.75972 290.75972 69269.753 69269.753 -97.228726 -97.228726 Loop time of 9.57193 on 1 procs for 1000 steps with 4000 atoms Performance: 9.026 ns/day, 2.659 hours/ns, 104.472 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.16 | 9.16 | 9.16 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079242 | 0.079242 | 0.079242 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31304 | 0.31304 | 0.31304 | 0.0 | 3.27 Other | | 0.01966 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316492 ave 316492 max 316492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316492 Ave neighs/atom = 79.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354005830882, Press = -0.125085383680062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -14863.696 -14863.696 -15013.993 -15013.993 290.75972 290.75972 69269.753 69269.753 -97.228726 -97.228726 92000 -14852.029 -14852.029 -15006.893 -15006.893 299.59473 299.59473 69367.962 69367.962 -1067.3312 -1067.3312 Loop time of 11.2129 on 1 procs for 1000 steps with 4000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.183 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.731 | 10.731 | 10.731 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078367 | 0.078367 | 0.078367 | 0.0 | 0.70 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.36344 | 0.36344 | 0.36344 | 0.0 | 3.24 Other | | 0.03957 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316536 ave 316536 max 316536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316536 Ave neighs/atom = 79.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357968133363, Press = 0.0838176216750141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -14852.029 -14852.029 -15006.893 -15006.893 299.59473 299.59473 69367.962 69367.962 -1067.3312 -1067.3312 93000 -14858.987 -14858.987 -15009.15 -15009.15 290.50194 290.50194 69271.974 69271.974 1056.5832 1056.5832 Loop time of 8.80151 on 1 procs for 1000 steps with 4000 atoms Performance: 9.817 ns/day, 2.445 hours/ns, 113.617 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.524 | 8.524 | 8.524 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07795 | 0.07795 | 0.07795 | 0.0 | 0.89 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18023 | 0.18023 | 0.18023 | 0.0 | 2.05 Other | | 0.01932 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316470 ave 316470 max 316470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316470 Ave neighs/atom = 79.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353832750367, Press = -0.0752002712036419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -14858.987 -14858.987 -15009.15 -15009.15 290.50194 290.50194 69271.974 69271.974 1056.5832 1056.5832 94000 -14861.209 -14861.209 -15012.233 -15012.233 292.16521 292.16521 69333.728 69333.728 -1350.0395 -1350.0395 Loop time of 9.86631 on 1 procs for 1000 steps with 4000 atoms Performance: 8.757 ns/day, 2.741 hours/ns, 101.355 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4355 | 9.4355 | 9.4355 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078377 | 0.078377 | 0.078377 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31163 | 0.31163 | 0.31163 | 0.0 | 3.16 Other | | 0.04075 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316606 ave 316606 max 316606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316606 Ave neighs/atom = 79.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357018990906, Press = 0.136063758150421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -14861.209 -14861.209 -15012.233 -15012.233 292.16521 292.16521 69333.728 69333.728 -1350.0395 -1350.0395 95000 -14853.349 -14853.349 -15009.41 -15009.41 301.90927 301.90927 69358.285 69358.285 -1316.0079 -1316.0079 Loop time of 10.9449 on 1 procs for 1000 steps with 4000 atoms Performance: 7.894 ns/day, 3.040 hours/ns, 91.367 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.543 | 10.543 | 10.543 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32305 | 0.32305 | 0.32305 | 0.0 | 2.95 Other | | 0.03999 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316456 ave 316456 max 316456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316456 Ave neighs/atom = 79.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.358853090176, Press = -0.555867506633791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -14853.349 -14853.349 -15009.41 -15009.41 301.90927 301.90927 69358.285 69358.285 -1316.0079 -1316.0079 96000 -14858.794 -14858.794 -15009.218 -15009.218 291.0069 291.0069 69241.428 69241.428 1838.5568 1838.5568 Loop time of 9.70101 on 1 procs for 1000 steps with 4000 atoms Performance: 8.906 ns/day, 2.695 hours/ns, 103.082 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3623 | 9.3623 | 9.3623 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058276 | 0.058276 | 0.058276 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26107 | 0.26107 | 0.26107 | 0.0 | 2.69 Other | | 0.01936 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316440 ave 316440 max 316440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316440 Ave neighs/atom = 79.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362069813911, Press = -0.0924706468883371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -14858.794 -14858.794 -15009.218 -15009.218 291.0069 291.0069 69241.428 69241.428 1838.5568 1838.5568 97000 -14853.916 -14853.916 -15008.255 -15008.255 298.57777 298.57777 69351.66 69351.66 -692.22724 -692.22724 Loop time of 9.56312 on 1 procs for 1000 steps with 4000 atoms Performance: 9.035 ns/day, 2.656 hours/ns, 104.568 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1247 | 9.1247 | 9.1247 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078256 | 0.078256 | 0.078256 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34072 | 0.34072 | 0.34072 | 0.0 | 3.56 Other | | 0.0194 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316634 ave 316634 max 316634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316634 Ave neighs/atom = 79.1585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360003089895, Press = -0.107457737867556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -14853.916 -14853.916 -15008.255 -15008.255 298.57777 298.57777 69351.66 69351.66 -692.22724 -692.22724 98000 -14855.981 -14855.981 -15008.061 -15008.061 294.2092 294.2092 69379.525 69379.525 -1462.1636 -1462.1636 Loop time of 9.63649 on 1 procs for 1000 steps with 4000 atoms Performance: 8.966 ns/day, 2.677 hours/ns, 103.772 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.357 | 9.357 | 9.357 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058358 | 0.058358 | 0.058358 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20159 | 0.20159 | 0.20159 | 0.0 | 2.09 Other | | 0.01954 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316538 ave 316538 max 316538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316538 Ave neighs/atom = 79.1345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361979214189, Press = -0.178561505411498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -14855.981 -14855.981 -15008.061 -15008.061 294.2092 294.2092 69379.525 69379.525 -1462.1636 -1462.1636 99000 -14858.219 -14858.219 -15008.019 -15008.019 289.79955 289.79955 69289.876 69289.876 697.16773 697.16773 Loop time of 11.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 7.829 ns/day, 3.066 hours/ns, 90.609 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.615 | 10.615 | 10.615 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078863 | 0.078863 | 0.078863 | 0.0 | 0.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2829 | 0.2829 | 0.2829 | 0.0 | 2.56 Other | | 0.05982 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316452 ave 316452 max 316452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316452 Ave neighs/atom = 79.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362738931616, Press = -0.157088305957333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -14858.219 -14858.219 -15008.019 -15008.019 289.79955 289.79955 69289.876 69289.876 697.16773 697.16773 100000 -14859.686 -14859.686 -15011.004 -15011.004 292.73639 292.73639 69240.969 69240.969 1601.6211 1601.6211 Loop time of 9.91312 on 1 procs for 1000 steps with 4000 atoms Performance: 8.716 ns/day, 2.754 hours/ns, 100.876 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5911 | 9.5911 | 9.5911 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058617 | 0.058617 | 0.058617 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22357 | 0.22357 | 0.22357 | 0.0 | 2.26 Other | | 0.03982 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316574 ave 316574 max 316574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316574 Ave neighs/atom = 79.1435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.373963312787, Press = -0.196751832984348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -14859.686 -14859.686 -15011.004 -15011.004 292.73639 292.73639 69240.969 69240.969 1601.6211 1601.6211 101000 -14856.33 -14856.33 -15007.242 -15007.242 291.95018 291.95018 69255.099 69255.099 1925.1418 1925.1418 Loop time of 8.49064 on 1 procs for 1000 steps with 4000 atoms Performance: 10.176 ns/day, 2.359 hours/ns, 117.777 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.25 | 8.25 | 8.25 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18238 | 0.18238 | 0.18238 | 0.0 | 2.15 Other | | 0.01942 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316588 ave 316588 max 316588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316588 Ave neighs/atom = 79.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378919733936, Press = 0.0466787357591846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -14856.33 -14856.33 -15007.242 -15007.242 291.95018 291.95018 69255.099 69255.099 1925.1418 1925.1418 102000 -14865.546 -14865.546 -15014.086 -15014.086 287.36059 287.36059 69267.666 69267.666 -103.18953 -103.18953 Loop time of 9.08795 on 1 procs for 1000 steps with 4000 atoms Performance: 9.507 ns/day, 2.524 hours/ns, 110.036 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.808 | 8.808 | 8.808 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038581 | 0.038581 | 0.038581 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22189 | 0.22189 | 0.22189 | 0.0 | 2.44 Other | | 0.01947 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316594 ave 316594 max 316594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316594 Ave neighs/atom = 79.1485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.375653107396, Press = 0.146310779788707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -14865.546 -14865.546 -15014.086 -15014.086 287.36059 287.36059 69267.666 69267.666 -103.18953 -103.18953 103000 -14858.173 -14858.173 -15010.638 -15010.638 294.95362 294.95362 69303.86 69303.86 -196.726 -196.726 Loop time of 8.61435 on 1 procs for 1000 steps with 4000 atoms Performance: 10.030 ns/day, 2.393 hours/ns, 116.085 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2698 | 8.2698 | 8.2698 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088644 | 0.088644 | 0.088644 | 0.0 | 1.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 2.74 Other | | 0.01965 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316484 ave 316484 max 316484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316484 Ave neighs/atom = 79.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.353325291583, Press = 0.113708555299538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -14858.173 -14858.173 -15010.638 -15010.638 294.95362 294.95362 69303.86 69303.86 -196.726 -196.726 104000 -14862.413 -14862.413 -15013.241 -15013.241 291.78582 291.78582 69215.843 69215.843 1717.7261 1717.7261 Loop time of 9.2917 on 1 procs for 1000 steps with 4000 atoms Performance: 9.299 ns/day, 2.581 hours/ns, 107.623 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9039 | 8.9039 | 8.9039 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088701 | 0.088701 | 0.088701 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2794 | 0.2794 | 0.2794 | 0.0 | 3.01 Other | | 0.01968 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316528 ave 316528 max 316528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316528 Ave neighs/atom = 79.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.351965868728, Press = 0.326361249118172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -14862.413 -14862.413 -15013.241 -15013.241 291.78582 291.78582 69215.843 69215.843 1717.7261 1717.7261 105000 -14858.524 -14858.524 -15010.857 -15010.857 294.69882 294.69882 69259.64 69259.64 1143.2269 1143.2269 Loop time of 11.685 on 1 procs for 1000 steps with 4000 atoms Performance: 7.394 ns/day, 3.246 hours/ns, 85.580 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099025 | 0.099025 | 0.099025 | 0.0 | 0.85 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.39239 | 0.39239 | 0.39239 | 0.0 | 3.36 Other | | 0.0197 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316606 ave 316606 max 316606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316606 Ave neighs/atom = 79.1515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.349012488072, Press = 0.286820532352814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -14858.524 -14858.524 -15010.857 -15010.857 294.69882 294.69882 69259.64 69259.64 1143.2269 1143.2269 106000 -14857.885 -14857.885 -15009.709 -15009.709 293.71436 293.71436 69350.133 69350.133 -1087.6807 -1087.6807 Loop time of 12.2676 on 1 procs for 1000 steps with 4000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.516 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079499 | 0.079499 | 0.079499 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41639 | 0.41639 | 0.41639 | 0.0 | 3.39 Other | | 0.01981 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316528 ave 316528 max 316528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316528 Ave neighs/atom = 79.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.355901743681, Press = -0.0644980481741201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -14857.885 -14857.885 -15009.709 -15009.709 293.71436 293.71436 69350.133 69350.133 -1087.6807 -1087.6807 107000 -14860.926 -14860.926 -15009.269 -15009.269 286.97816 286.97816 69314.836 69314.836 -196.2573 -196.2573 Loop time of 12.63 on 1 procs for 1000 steps with 4000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.176 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.068 | 12.068 | 12.068 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 1.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3634 | 0.3634 | 0.3634 | 0.0 | 2.88 Other | | 0.05985 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316458 ave 316458 max 316458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316458 Ave neighs/atom = 79.1145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.345593879101, Press = -0.249827800197264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -14860.926 -14860.926 -15009.269 -15009.269 286.97816 286.97816 69314.836 69314.836 -196.2573 -196.2573 108000 -14860.591 -14860.591 -15013.71 -15013.71 296.21933 296.21933 69172.871 69172.871 2843.8495 2843.8495 Loop time of 12.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 6.751 ns/day, 3.555 hours/ns, 78.141 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.234 | 12.234 | 12.234 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079443 | 0.079443 | 0.079443 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40432 | 0.40432 | 0.40432 | 0.0 | 3.16 Other | | 0.07976 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316554 ave 316554 max 316554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316554 Ave neighs/atom = 79.1385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 69299.5287354477 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0