# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.051526293158533*${_u_distance} variable latticeconst_converted equal 4.051526293158533*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05152629315853 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66505.2583784393 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*${_u_distance}) variable V0_metal equal 66505.2583784393/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66505.2583784393*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66505.2583784393 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13286.838 -13286.838 -13448.709 -13448.709 313.15 313.15 66505.258 66505.258 2599.7915 2599.7915 1000 -13104.419 -13104.419 -13271.853 -13271.853 323.91199 323.91199 67929.787 67929.787 617.65444 617.65444 Loop time of 24.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.470 ns/day, 6.917 hours/ns, 40.160 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.315 | 24.315 | 24.315 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.56 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.42601 | 0.42601 | 0.42601 | 0.0 | 1.71 Other | | 0.02008 | | | 0.08 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13104.419 -13104.419 -13271.853 -13271.853 323.91199 323.91199 67929.787 67929.787 617.65444 617.65444 2000 -13121.513 -13121.513 -13283.12 -13283.12 312.63983 312.63983 67900.517 67900.517 -219.17186 -219.17186 Loop time of 23.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.482 hours/ns, 42.855 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.835 | 22.835 | 22.835 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087135 | 0.087135 | 0.087135 | 0.0 | 0.37 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39202 | 0.39202 | 0.39202 | 0.0 | 1.68 Other | | 0.01989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536432 ave 536432 max 536432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536432 Ave neighs/atom = 134.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13121.513 -13121.513 -13283.12 -13283.12 312.63983 312.63983 67900.517 67900.517 -219.17186 -219.17186 3000 -13113.179 -13113.179 -13277.9 -13277.9 318.66338 318.66338 67964.138 67964.138 -496.75289 -496.75289 Loop time of 24.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.319 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.715 | 23.715 | 23.715 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34616 | 0.34616 | 0.34616 | 0.0 | 1.43 Other | | 0.0404 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536506 ave 536506 max 536506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536506 Ave neighs/atom = 134.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13113.179 -13113.179 -13277.9 -13277.9 318.66338 318.66338 67964.138 67964.138 -496.75289 -496.75289 4000 -13117.716 -13117.716 -13279.766 -13279.766 313.49574 313.49574 67924.759 67924.759 -166.82809 -166.82809 Loop time of 25.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 3.442 ns/day, 6.972 hours/ns, 39.841 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.58 | 24.58 | 24.58 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090224 | 0.090224 | 0.090224 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40918 | 0.40918 | 0.40918 | 0.0 | 1.63 Other | | 0.01985 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536384 ave 536384 max 536384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536384 Ave neighs/atom = 134.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13117.716 -13117.716 -13279.766 -13279.766 313.49574 313.49574 67924.759 67924.759 -166.82809 -166.82809 5000 -13114.936 -13114.936 -13276.413 -13276.413 312.38807 312.38807 67904.612 67904.612 408.50521 408.50521 Loop time of 25.642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.999 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.045 | 25.045 | 25.045 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11979 | 0.11979 | 0.11979 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43684 | 0.43684 | 0.43684 | 0.0 | 1.70 Other | | 0.04006 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536454 ave 536454 max 536454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536454 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.834741289435, Press = -398.728357410145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13114.936 -13114.936 -13276.413 -13276.413 312.38807 312.38807 67904.612 67904.612 408.50521 408.50521 6000 -13115.893 -13115.893 -13276.494 -13276.494 310.6932 310.6932 67849.573 67849.573 1090.2054 1090.2054 Loop time of 26.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.276 ns/day, 7.325 hours/ns, 37.921 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.89 | 25.89 | 25.89 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33051 | 0.33051 | 0.33051 | 0.0 | 1.25 Other | | 0.04005 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536406 ave 536406 max 536406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536406 Ave neighs/atom = 134.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.575661319162, Press = -22.140270412588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13115.893 -13115.893 -13276.494 -13276.494 310.6932 310.6932 67849.573 67849.573 1090.2054 1090.2054 7000 -13116.724 -13116.724 -13281.074 -13281.074 317.94646 317.94646 67797.63 67797.63 1380.6499 1380.6499 Loop time of 24.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.709 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.074 | 24.074 | 24.074 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080125 | 0.080125 | 0.080125 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39013 | 0.39013 | 0.39013 | 0.0 | 1.59 Other | | 0.02004 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536544 ave 536544 max 536544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536544 Ave neighs/atom = 134.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.192750244558, Press = 2.22805885625898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13116.724 -13116.724 -13281.074 -13281.074 317.94646 317.94646 67797.63 67797.63 1380.6499 1380.6499 8000 -13115.696 -13115.696 -13279.177 -13279.177 316.26497 316.26497 67859.476 67859.476 752.19017 752.19017 Loop time of 25.2422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.616 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.761 | 24.761 | 24.761 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060176 | 0.060176 | 0.060176 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 1.59 Other | | 0.02032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536530 ave 536530 max 536530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536530 Ave neighs/atom = 134.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912860138076, Press = 5.15806358394112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.696 -13115.696 -13279.177 -13279.177 316.26497 316.26497 67859.476 67859.476 752.19017 752.19017 9000 -13120.446 -13120.446 -13282.472 -13282.472 313.44884 313.44884 67871.707 67871.707 202.37307 202.37307 Loop time of 25.7121 on 1 procs for 1000 steps with 4000 atoms Performance: 3.360 ns/day, 7.142 hours/ns, 38.892 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.003 | 25.003 | 25.003 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.45942 | 0.45942 | 0.45942 | 0.0 | 1.79 Other | | 0.1356 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536506 ave 536506 max 536506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536506 Ave neighs/atom = 134.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947934355797, Press = 0.667190107491533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13120.446 -13120.446 -13282.472 -13282.472 313.44884 313.44884 67871.707 67871.707 202.37307 202.37307 10000 -13114.794 -13114.794 -13279.153 -13279.153 317.96293 317.96293 67914.793 67914.793 19.175231 19.175231 Loop time of 25.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.590 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.819 | 24.819 | 24.819 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080955 | 0.080955 | 0.080955 | 0.0 | 0.32 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32849 | 0.32849 | 0.32849 | 0.0 | 1.30 Other | | 0.02987 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536436 ave 536436 max 536436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536436 Ave neighs/atom = 134.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.800533593672, Press = -0.532713714752023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13114.794 -13114.794 -13279.153 -13279.153 317.96293 317.96293 67914.793 67914.793 19.175231 19.175231 11000 -13120.617 -13120.617 -13283.838 -13283.838 315.76268 315.76268 67911.637 67911.637 -472.23614 -472.23614 Loop time of 24.629 on 1 procs for 1000 steps with 4000 atoms Performance: 3.508 ns/day, 6.841 hours/ns, 40.603 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.045 | 24.045 | 24.045 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39302 | 0.39302 | 0.39302 | 0.0 | 1.60 Other | | 0.08009 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536378 ave 536378 max 536378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536378 Ave neighs/atom = 134.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.573566557351, Press = 0.860775129692997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13120.617 -13120.617 -13283.838 -13283.838 315.76268 315.76268 67911.637 67911.637 -472.23614 -472.23614 12000 -13114.948 -13114.948 -13275.822 -13275.822 311.22142 311.22142 67985.463 67985.463 -637.13704 -637.13704 Loop time of 25.889 on 1 procs for 1000 steps with 4000 atoms Performance: 3.337 ns/day, 7.191 hours/ns, 38.626 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.386 | 25.386 | 25.386 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081502 | 0.081502 | 0.081502 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40155 | 0.40155 | 0.40155 | 0.0 | 1.55 Other | | 0.02001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536476 ave 536476 max 536476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536476 Ave neighs/atom = 134.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.451821132996, Press = 2.74107726049677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13114.948 -13114.948 -13275.822 -13275.822 311.22142 311.22142 67985.463 67985.463 -637.13704 -637.13704 13000 -13118.757 -13118.757 -13277.507 -13277.507 307.11226 307.11226 68015.778 68015.778 -1226.0576 -1226.0576 Loop time of 25.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.367 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.921 | 24.921 | 24.921 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16033 | 0.16033 | 0.16033 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30048 | 0.30048 | 0.30048 | 0.0 | 1.18 Other | | 0.01996 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536352 ave 536352 max 536352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536352 Ave neighs/atom = 134.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.476411644207, Press = 1.34673619006443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13118.757 -13118.757 -13277.507 -13277.507 307.11226 307.11226 68015.778 68015.778 -1226.0576 -1226.0576 14000 -13118.485 -13118.485 -13277.032 -13277.032 306.72011 306.72011 67976.727 67976.727 -675.76079 -675.76079 Loop time of 26.733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.407 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.098 | 26.098 | 26.098 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43319 | 0.43319 | 0.43319 | 0.0 | 1.62 Other | | 0.08046 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536274 ave 536274 max 536274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536274 Ave neighs/atom = 134.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.448863566558, Press = -1.86791893493726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13118.485 -13118.485 -13277.032 -13277.032 306.72011 306.72011 67976.727 67976.727 -675.76079 -675.76079 15000 -13113.232 -13113.232 -13278.225 -13278.225 319.19012 319.19012 67993.049 67993.049 -951.18081 -951.18081 Loop time of 30.0095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.336 hours/ns, 33.323 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080419 | 0.080419 | 0.080419 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48688 | 0.48688 | 0.48688 | 0.0 | 1.62 Other | | 0.04032 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536394 ave 536394 max 536394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536394 Ave neighs/atom = 134.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.351198993423, Press = -2.62588688221717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13113.232 -13113.232 -13278.225 -13278.225 319.19012 319.19012 67993.049 67993.049 -951.18081 -951.18081 16000 -13120.692 -13120.692 -13279.212 -13279.212 306.66854 306.66854 67896.888 67896.888 160.4932 160.4932 Loop time of 29.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.131 hours/ns, 34.163 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.637 | 28.637 | 28.637 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43247 | 0.43247 | 0.43247 | 0.0 | 1.48 Other | | 0.06047 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536414 ave 536414 max 536414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536414 Ave neighs/atom = 134.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.358829394377, Press = -3.46861358496765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13120.692 -13120.692 -13279.212 -13279.212 306.66854 306.66854 67896.888 67896.888 160.4932 160.4932 17000 -13113.184 -13113.184 -13274.803 -13274.803 312.66259 312.66259 67915.242 67915.242 406.15633 406.15633 Loop time of 27.8413 on 1 procs for 1000 steps with 4000 atoms Performance: 3.103 ns/day, 7.734 hours/ns, 35.918 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.369 | 27.369 | 27.369 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080543 | 0.080543 | 0.080543 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31195 | 0.31195 | 0.31195 | 0.0 | 1.12 Other | | 0.08005 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536360 ave 536360 max 536360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536360 Ave neighs/atom = 134.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.377996777471, Press = -2.9568081580784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13113.184 -13113.184 -13274.803 -13274.803 312.66259 312.66259 67915.242 67915.242 406.15633 406.15633 18000 -13118.39 -13118.39 -13283.303 -13283.303 319.0352 319.0352 67825.586 67825.586 770.41206 770.41206 Loop time of 27.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.968 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.22 | 27.22 | 27.22 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42175 | 0.42175 | 0.42175 | 0.0 | 1.52 Other | | 0.04037 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536404 ave 536404 max 536404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536404 Ave neighs/atom = 134.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.367255992656, Press = -3.52237388337688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13118.39 -13118.39 -13283.303 -13283.303 319.0352 319.0352 67825.586 67825.586 770.41206 770.41206 19000 -13114.164 -13114.164 -13278.87 -13278.87 318.63519 318.63519 67840.403 67840.403 1037.052 1037.052 Loop time of 27.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 3.089 ns/day, 7.769 hours/ns, 35.753 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.518 | 27.518 | 27.518 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23146 | 0.23146 | 0.23146 | 0.0 | 0.83 Other | | 0.1149 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536520 ave 536520 max 536520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536520 Ave neighs/atom = 134.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.38784050377, Press = -1.83426786823122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13114.164 -13114.164 -13278.87 -13278.87 318.63519 318.63519 67840.403 67840.403 1037.052 1037.052 20000 -13121.759 -13121.759 -13281.793 -13281.793 309.59707 309.59707 67833.467 67833.467 783.79828 783.79828 Loop time of 27.8708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.100 ns/day, 7.742 hours/ns, 35.880 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.332 | 27.332 | 27.332 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45831 | 0.45831 | 0.45831 | 0.0 | 1.64 Other | | 0.02002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536524 ave 536524 max 536524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536524 Ave neighs/atom = 134.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.285957985749, Press = 0.300815651789927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13121.759 -13121.759 -13281.793 -13281.793 309.59707 309.59707 67833.467 67833.467 783.79828 783.79828 21000 -13114.887 -13114.887 -13279.592 -13279.592 318.63352 318.63352 67922.78 67922.78 -127.46086 -127.46086 Loop time of 28.2966 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.860 hours/ns, 35.340 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.633 | 27.633 | 27.633 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050384 | 0.050384 | 0.050384 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.51284 | 0.51284 | 0.51284 | 0.0 | 1.81 Other | | 0.1002 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536474 ave 536474 max 536474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536474 Ave neighs/atom = 134.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.303746887814, Press = 0.268402907105189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13114.887 -13114.887 -13279.592 -13279.592 318.63352 318.63352 67922.78 67922.78 -127.46086 -127.46086 22000 -13117.063 -13117.063 -13280.022 -13280.022 315.255 315.255 67924.657 67924.657 -226.65673 -226.65673 Loop time of 27.743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.706 hours/ns, 36.045 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.196 | 27.196 | 27.196 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040784 | 0.040784 | 0.040784 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46582 | 0.46582 | 0.46582 | 0.0 | 1.68 Other | | 0.0402 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536384 ave 536384 max 536384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536384 Ave neighs/atom = 134.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.259820596134, Press = 0.114859452518523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13117.063 -13117.063 -13280.022 -13280.022 315.255 315.255 67924.657 67924.657 -226.65673 -226.65673 23000 -13117.351 -13117.351 -13279.889 -13279.889 314.44074 314.44074 67926.134 67926.134 -221.37298 -221.37298 Loop time of 28.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.378 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.661 | 27.661 | 27.661 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42399 | 0.42399 | 0.42399 | 0.0 | 1.50 Other | | 0.04009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536536 ave 536536 max 536536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536536 Ave neighs/atom = 134.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.356092519504, Press = -0.47707792366857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13117.351 -13117.351 -13279.889 -13279.889 314.44074 314.44074 67926.134 67926.134 -221.37298 -221.37298 24000 -13118.265 -13118.265 -13280.868 -13280.868 314.56656 314.56656 67925.274 67925.274 -330.74603 -330.74603 Loop time of 26.554 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.376 hours/ns, 37.659 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.871 | 25.871 | 25.871 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080193 | 0.080193 | 0.080193 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58285 | 0.58285 | 0.58285 | 0.0 | 2.19 Other | | 0.0201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536446 ave 536446 max 536446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536446 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.458675041216, Press = -0.954966606306284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13118.265 -13118.265 -13280.868 -13280.868 314.56656 314.56656 67925.274 67925.274 -330.74603 -330.74603 25000 -13112.897 -13112.897 -13275.487 -13275.487 314.54149 314.54149 67930.104 67930.104 153.7956 153.7956 Loop time of 24.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.731 hours/ns, 41.266 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.84 | 23.84 | 23.84 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23312 | 0.23312 | 0.23312 | 0.0 | 0.96 Other | | 0.04008 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536488 ave 536488 max 536488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536488 Ave neighs/atom = 134.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.535963224927, Press = -1.24382299537771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13112.897 -13112.897 -13275.487 -13275.487 314.54149 314.54149 67930.104 67930.104 153.7956 153.7956 26000 -13117.107 -13117.107 -13279.69 -13279.69 314.52743 314.52743 67881.694 67881.694 373.86077 373.86077 Loop time of 24.0568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.682 hours/ns, 41.568 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.595 | 23.595 | 23.595 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 1.42 Other | | 0.0803 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536424 ave 536424 max 536424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536424 Ave neighs/atom = 134.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.577471694801, Press = -0.63324474408974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13117.107 -13117.107 -13279.69 -13279.69 314.52743 314.52743 67881.694 67881.694 373.86077 373.86077 27000 -13115.701 -13115.701 -13275.768 -13275.768 309.66131 309.66131 67880.758 67880.758 764.0903 764.0903 Loop time of 25.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.025 hours/ns, 39.542 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.696 | 24.696 | 24.696 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38593 | 0.38593 | 0.38593 | 0.0 | 1.53 Other | | 0.04003 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.581261174093, Press = -0.487221313226908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13115.701 -13115.701 -13275.768 -13275.768 309.66131 309.66131 67880.758 67880.758 764.0903 764.0903 28000 -13121.697 -13121.697 -13283.08 -13283.08 312.20641 312.20641 67846.784 67846.784 478.0546 478.0546 Loop time of 24.2641 on 1 procs for 1000 steps with 4000 atoms Performance: 3.561 ns/day, 6.740 hours/ns, 41.213 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.681 | 23.681 | 23.681 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43295 | 0.43295 | 0.43295 | 0.0 | 1.78 Other | | 0.04003 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536432 ave 536432 max 536432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536432 Ave neighs/atom = 134.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.547689588164, Press = 0.494057080733633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13121.697 -13121.697 -13283.08 -13283.08 312.20641 312.20641 67846.784 67846.784 478.0546 478.0546 29000 -13115.064 -13115.064 -13277.146 -13277.146 313.55876 313.55876 67935.903 67935.903 -126.5571 -126.5571 Loop time of 24.4834 on 1 procs for 1000 steps with 4000 atoms Performance: 3.529 ns/day, 6.801 hours/ns, 40.844 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.948 | 23.948 | 23.948 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37378 | 0.37378 | 0.37378 | 0.0 | 1.53 Other | | 0.04043 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536510 ave 536510 max 536510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536510 Ave neighs/atom = 134.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.549542119794, Press = 0.91475457531118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13115.064 -13115.064 -13277.146 -13277.146 313.55876 313.55876 67935.903 67935.903 -126.5571 -126.5571 30000 -13120.182 -13120.182 -13278.419 -13278.419 306.11972 306.11972 67970.376 67970.376 -742.75402 -742.75402 Loop time of 24.655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.560 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.171 | 24.171 | 24.171 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060525 | 0.060525 | 0.060525 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 1.63 Other | | 0.02006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536416 ave 536416 max 536416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536416 Ave neighs/atom = 134.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.545545284786, Press = 0.711117579674925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13120.182 -13120.182 -13278.419 -13278.419 306.11972 306.11972 67970.376 67970.376 -742.75402 -742.75402 31000 -13112.052 -13112.052 -13272.709 -13272.709 310.80226 310.80226 67975.122 67975.122 -185.47012 -185.47012 Loop time of 25.5809 on 1 procs for 1000 steps with 4000 atoms Performance: 3.378 ns/day, 7.106 hours/ns, 39.092 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41353 | 0.41353 | 0.41353 | 0.0 | 1.62 Other | | 0.04014 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536420 ave 536420 max 536420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536420 Ave neighs/atom = 134.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.586538771559, Press = -0.0882532380201073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13112.052 -13112.052 -13272.709 -13272.709 310.80226 310.80226 67975.122 67975.122 -185.47012 -185.47012 32000 -13118.14 -13118.14 -13280.306 -13280.306 313.72078 313.72078 67911.887 67911.887 -133.32647 -133.32647 Loop time of 25.6782 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.943 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.237 | 25.237 | 25.237 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29974 | 0.29974 | 0.29974 | 0.0 | 1.17 Other | | 0.02028 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536366 ave 536366 max 536366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536366 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.668050885321, Press = -0.90245904879233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13118.14 -13118.14 -13280.306 -13280.306 313.72078 313.72078 67911.887 67911.887 -133.32647 -133.32647 33000 -13116.886 -13116.886 -13279.107 -13279.107 313.82706 313.82706 67903.887 67903.887 129.74368 129.74368 Loop time of 24.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.007 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.387 | 24.387 | 24.387 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 1.65 Other | | 0.05488 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536470 ave 536470 max 536470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536470 Ave neighs/atom = 134.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718649432942, Press = -0.553068857281193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13116.886 -13116.886 -13279.107 -13279.107 313.82706 313.82706 67903.887 67903.887 129.74368 129.74368 34000 -13115.759 -13115.759 -13277.918 -13277.918 313.70808 313.70808 67871.758 67871.758 674.11194 674.11194 Loop time of 24.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.557 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3322 | 0.3322 | 0.3322 | 0.0 | 1.38 Other | | 0.01999 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536474 ave 536474 max 536474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536474 Ave neighs/atom = 134.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770319079412, Press = -0.167266606808571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13115.759 -13115.759 -13277.918 -13277.918 313.70808 313.70808 67871.758 67871.758 674.11194 674.11194 35000 -13110.68 -13110.68 -13275.804 -13275.804 319.4425 319.4425 67916.679 67916.679 359.08858 359.08858 Loop time of 23.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.399 hours/ns, 43.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.394 | 22.394 | 22.394 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48239 | 0.48239 | 0.48239 | 0.0 | 2.09 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536430 ave 536430 max 536430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536430 Ave neighs/atom = 134.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798212264782, Press = 0.63827084186615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13110.68 -13110.68 -13275.804 -13275.804 319.4425 319.4425 67916.679 67916.679 359.08858 359.08858 36000 -13118.053 -13118.053 -13281.168 -13281.168 315.55645 315.55645 67903.073 67903.073 -13.39642 -13.39642 Loop time of 23.023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.753 ns/day, 6.395 hours/ns, 43.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3579 | 0.3579 | 0.3579 | 0.0 | 1.55 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536484 ave 536484 max 536484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536484 Ave neighs/atom = 134.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869278394994, Press = 0.504264364655235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13118.053 -13118.053 -13281.168 -13281.168 315.55645 315.55645 67903.073 67903.073 -13.39642 -13.39642 37000 -13110.852 -13110.852 -13276.355 -13276.355 320.1776 320.1776 67932.895 67932.895 86.636203 86.636203 Loop time of 28.1029 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.806 hours/ns, 35.584 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.64 | 27.64 | 27.64 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1106 | 0.1106 | 0.1106 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31228 | 0.31228 | 0.31228 | 0.0 | 1.11 Other | | 0.03999 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536436 ave 536436 max 536436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536436 Ave neighs/atom = 134.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92196459791, Press = 0.393679262507388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13110.852 -13110.852 -13276.355 -13276.355 320.1776 320.1776 67932.895 67932.895 86.636203 86.636203 38000 -13116.526 -13116.526 -13279.257 -13279.257 314.81274 314.81274 67933.502 67933.502 -268.79063 -268.79063 Loop time of 28.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.801 hours/ns, 35.608 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.51 | 27.51 | 27.51 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 1.54 Other | | 0.04059 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536408 ave 536408 max 536408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536408 Ave neighs/atom = 134.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949143897537, Press = 0.160745257299831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13116.526 -13116.526 -13279.257 -13279.257 314.81274 314.81274 67933.502 67933.502 -268.79063 -268.79063 39000 -13113.745 -13113.745 -13277.47 -13277.47 316.73738 316.73738 67964.607 67964.607 -470.46956 -470.46956 Loop time of 26.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.070 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39392 | 0.39392 | 0.39392 | 0.0 | 1.46 Other | | 0.0603 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536376 ave 536376 max 536376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536376 Ave neighs/atom = 134.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960014845653, Press = -0.489467950222379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13113.745 -13113.745 -13277.47 -13277.47 316.73738 316.73738 67964.607 67964.607 -470.46956 -470.46956 40000 -13119.236 -13119.236 -13280.021 -13280.021 311.04916 311.04916 67961.037 67961.037 -727.04996 -727.04996 Loop time of 24.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.582 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.176 | 24.176 | 24.176 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30369 | 0.30369 | 0.30369 | 0.0 | 1.23 Other | | 0.06026 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536342 ave 536342 max 536342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536342 Ave neighs/atom = 134.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943764688842, Press = -0.877441448058243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13119.236 -13119.236 -13280.021 -13280.021 311.04916 311.04916 67961.037 67961.037 -727.04996 -727.04996 41000 -13115.195 -13115.195 -13277.136 -13277.136 313.28662 313.28662 67983.633 67983.633 -689.50979 -689.50979 Loop time of 26.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.425 hours/ns, 37.409 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.206 | 26.206 | 26.206 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080616 | 0.080616 | 0.080616 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.44 Other | | 0.06037 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536338 ave 536338 max 536338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536338 Ave neighs/atom = 134.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894895593671, Press = -1.24024435488683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.195 -13115.195 -13277.136 -13277.136 313.28662 313.28662 67983.633 67983.633 -689.50979 -689.50979 42000 -13119.149 -13119.149 -13279.899 -13279.899 310.98223 310.98223 67959.888 67959.888 -706.73615 -706.73615 Loop time of 25.1239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.803 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.647 | 24.647 | 24.647 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08425 | 0.08425 | 0.08425 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37242 | 0.37242 | 0.37242 | 0.0 | 1.48 Other | | 0.02009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536346 ave 536346 max 536346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536346 Ave neighs/atom = 134.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869995056329, Press = -2.0755610467246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13119.149 -13119.149 -13279.899 -13279.899 310.98223 310.98223 67959.888 67959.888 -706.73615 -706.73615 43000 -13114.792 -13114.792 -13275.792 -13275.792 311.46429 311.46429 67901.548 67901.548 472.1995 472.1995 Loop time of 24.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.648 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.238 | 24.238 | 24.238 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040361 | 0.040361 | 0.040361 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28323 | 0.28323 | 0.28323 | 0.0 | 1.15 Other | | 0.04021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536332 ave 536332 max 536332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536332 Ave neighs/atom = 134.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851978673984, Press = -1.60007029600664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13114.792 -13114.792 -13275.792 -13275.792 311.46429 311.46429 67901.548 67901.548 472.1995 472.1995 44000 -13119.535 -13119.535 -13279.499 -13279.499 309.46189 309.46189 67885.245 67885.245 323.61721 323.61721 Loop time of 24.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.179 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.413 | 24.413 | 24.413 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090845 | 0.090845 | 0.090845 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36468 | 0.36468 | 0.36468 | 0.0 | 1.47 Other | | 0.02054 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536546 ave 536546 max 536546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536546 Ave neighs/atom = 134.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87735860635, Press = -0.59747908840998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13119.535 -13119.535 -13279.499 -13279.499 309.46189 309.46189 67885.245 67885.245 323.61721 323.61721 45000 -13114.473 -13114.473 -13277.959 -13277.959 316.27526 316.27526 67915.792 67915.792 117.67688 117.67688 Loop time of 24.1866 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.345 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080589 | 0.080589 | 0.080589 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34378 | 0.34378 | 0.34378 | 0.0 | 1.42 Other | | 0.04019 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536492 ave 536492 max 536492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536492 Ave neighs/atom = 134.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.851590932954, Press = -0.237552393931203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13114.473 -13114.473 -13277.959 -13277.959 316.27526 316.27526 67915.792 67915.792 117.67688 117.67688 46000 -13120.036 -13120.036 -13278.437 -13278.437 306.43733 306.43733 67912.331 67912.331 19.107408 19.107408 Loop time of 23.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.397 hours/ns, 43.424 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060727 | 0.060727 | 0.060727 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41304 | 0.41304 | 0.41304 | 0.0 | 1.79 Other | | 0.04015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839572010514, Press = 0.0375990185141743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13120.036 -13120.036 -13278.437 -13278.437 306.43733 306.43733 67912.331 67912.331 19.107408 19.107408 47000 -13116.379 -13116.379 -13274.383 -13274.383 305.66979 305.66979 67989.107 67989.107 -580.90406 -580.90406 Loop time of 22.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.379 hours/ns, 43.545 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.551 | 22.551 | 22.551 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040172 | 0.040172 | 0.040172 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 1.36 Other | | 0.0602 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536442 ave 536442 max 536442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536442 Ave neighs/atom = 134.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847334871797, Press = 0.227355872954443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13116.379 -13116.379 -13274.383 -13274.383 305.66979 305.66979 67989.107 67989.107 -580.90406 -580.90406 48000 -13124.593 -13124.593 -13280.244 -13280.244 301.11678 301.11678 67966.69 67966.69 -915.26307 -915.26307 Loop time of 22.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.594 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.616 | 22.616 | 22.616 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26222 | 0.26222 | 0.26222 | 0.0 | 1.14 Other | | 0.02002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536320 ave 536320 max 536320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536320 Ave neighs/atom = 134.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802953434092, Press = 0.398186240248165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13124.593 -13124.593 -13280.244 -13280.244 301.11678 301.11678 67966.69 67966.69 -915.26307 -915.26307 49000 -13114.96 -13114.96 -13278.239 -13278.239 315.87429 315.87429 68012.634 68012.634 -1206.3656 -1206.3656 Loop time of 20.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.813 hours/ns, 47.784 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060679 | 0.060679 | 0.060679 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3113 | 0.3113 | 0.3113 | 0.0 | 1.49 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536364 ave 536364 max 536364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536364 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804227872007, Press = -0.174872141628321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13114.96 -13114.96 -13278.239 -13278.239 315.87429 315.87429 68012.634 68012.634 -1206.3656 -1206.3656 50000 -13114.095 -13114.095 -13275.311 -13275.311 311.88243 311.88243 67968.029 67968.029 -364.14294 -364.14294 Loop time of 22.0299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.393 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040643 | 0.040643 | 0.040643 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33281 | 0.33281 | 0.33281 | 0.0 | 1.51 Other | | 0.05013 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536382 ave 536382 max 536382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536382 Ave neighs/atom = 134.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814472009747, Press = -0.501585232530568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13114.095 -13114.095 -13275.311 -13275.311 311.88243 311.88243 67968.029 67968.029 -364.14294 -364.14294 51000 -13117.532 -13117.532 -13278.434 -13278.434 311.27693 311.27693 67908.428 67908.428 121.89168 121.89168 Loop time of 20.6371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.457 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.197 | 20.197 | 20.197 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 1.60 Other | | 0.05007 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536366 ave 536366 max 536366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536366 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869323864324, Press = -0.457618244385118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13117.532 -13117.532 -13278.434 -13278.434 311.27693 311.27693 67908.428 67908.428 121.89168 121.89168 52000 -13111.248 -13111.248 -13275.571 -13275.571 317.89392 317.89392 67955.562 67955.562 -145.96465 -145.96465 Loop time of 19.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.11 | 19.11 | 19.11 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41362 | 0.41362 | 0.41362 | 0.0 | 2.11 Other | | 0.02026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536416 ave 536416 max 536416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536416 Ave neighs/atom = 134.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894807734774, Press = -0.498231733925446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13111.248 -13111.248 -13275.571 -13275.571 317.89392 317.89392 67955.562 67955.562 -145.96465 -145.96465 53000 -13120.289 -13120.289 -13281.578 -13281.578 312.0243 312.0243 67891.523 67891.523 38.580232 38.580232 Loop time of 18.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.566 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 1.38 Other | | 0.02027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536358 ave 536358 max 536358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536358 Ave neighs/atom = 134.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886907837415, Press = -0.738967112627339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13120.289 -13120.289 -13281.578 -13281.578 312.0243 312.0243 67891.523 67891.523 38.580232 38.580232 54000 -13116.492 -13116.492 -13278.816 -13278.816 314.02541 314.02541 67827.285 67827.285 1158.442 1158.442 Loop time of 17.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 5.044 ns/day, 4.758 hours/ns, 58.377 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06067 | 0.06067 | 0.06067 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19266 | 0.19266 | 0.19266 | 0.0 | 1.12 Other | | 0.04013 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536494 ave 536494 max 536494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536494 Ave neighs/atom = 134.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877171609028, Press = -0.632991466963057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13116.492 -13116.492 -13278.816 -13278.816 314.02541 314.02541 67827.285 67827.285 1158.442 1158.442 55000 -13117.432 -13117.432 -13281.118 -13281.118 316.66108 316.66108 67798.531 67798.531 1349.1744 1349.1744 Loop time of 16.9958 on 1 procs for 1000 steps with 4000 atoms Performance: 5.084 ns/day, 4.721 hours/ns, 58.838 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040934 | 0.040934 | 0.040934 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27333 | 0.27333 | 0.27333 | 0.0 | 1.61 Other | | 0.02007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536546 ave 536546 max 536546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536546 Ave neighs/atom = 134.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83910143132, Press = 0.0792486656111427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13117.432 -13117.432 -13281.118 -13281.118 316.66108 316.66108 67798.531 67798.531 1349.1744 1349.1744 56000 -13117.14 -13117.14 -13279.621 -13279.621 314.32974 314.32974 67859.662 67859.662 717.87668 717.87668 Loop time of 17.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.157 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.429 | 17.429 | 17.429 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 1.54 Other | | 0.06139 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536464 ave 536464 max 536464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536464 Ave neighs/atom = 134.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831061463823, Press = -0.104777406888662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13117.14 -13117.14 -13279.621 -13279.621 314.32974 314.32974 67859.662 67859.662 717.87668 717.87668 57000 -13112.114 -13112.114 -13276.996 -13276.996 318.9759 318.9759 67912.487 67912.487 300.38231 300.38231 Loop time of 16.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 5.228 ns/day, 4.591 hours/ns, 60.504 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04106 | 0.04106 | 0.04106 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22751 | 0.22751 | 0.22751 | 0.0 | 1.38 Other | | 0.02031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536504 ave 536504 max 536504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536504 Ave neighs/atom = 134.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834664789741, Press = -0.215179739750803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13112.114 -13112.114 -13276.996 -13276.996 318.9759 318.9759 67912.487 67912.487 300.38231 300.38231 58000 -13117.835 -13117.835 -13279.34 -13279.34 312.44315 312.44315 67912.921 67912.921 -13.133058 -13.133058 Loop time of 17.449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.310 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 2.03 Other | | 0.02023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536364 ave 536364 max 536364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536364 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872519207324, Press = -0.295274529661361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13117.835 -13117.835 -13279.34 -13279.34 312.44315 312.44315 67912.921 67912.921 -13.133058 -13.133058 59000 -13113.726 -13113.726 -13277.485 -13277.485 316.80403 316.80403 67936.421 67936.421 -99.00015 -99.00015 Loop time of 14.179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.527 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17232 | 0.17232 | 0.17232 | 0.0 | 1.22 Other | | 0.01983 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536422 ave 536422 max 536422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536422 Ave neighs/atom = 134.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868624875708, Press = -0.513989595060437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13113.726 -13113.726 -13277.485 -13277.485 316.80403 316.80403 67936.421 67936.421 -99.00015 -99.00015 60000 -13117.565 -13117.565 -13279.84 -13279.84 313.93196 313.93196 67908.019 67908.019 4.1803894 4.1803894 Loop time of 13.95 on 1 procs for 1000 steps with 4000 atoms Performance: 6.194 ns/day, 3.875 hours/ns, 71.684 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04044 | 0.04044 | 0.04044 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19091 | 0.19091 | 0.19091 | 0.0 | 1.37 Other | | 0.02005 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536436 ave 536436 max 536436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536436 Ave neighs/atom = 134.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917670001977, Press = -0.876242186243295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13117.565 -13117.565 -13279.84 -13279.84 313.93196 313.93196 67908.019 67908.019 4.1803894 4.1803894 61000 -13111.656 -13111.656 -13276.351 -13276.351 318.61281 318.61281 67886.322 67886.322 719.31563 719.31563 Loop time of 13.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 6.466 ns/day, 3.712 hours/ns, 74.834 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060601 | 0.060601 | 0.060601 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 1.43 Other | | 0.01996 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536484 ave 536484 max 536484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536484 Ave neighs/atom = 134.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927911639955, Press = -0.931000570691643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13111.656 -13111.656 -13276.351 -13276.351 318.61281 318.61281 67886.322 67886.322 719.31563 719.31563 62000 -13117.681 -13117.681 -13280.299 -13280.299 314.59488 314.59488 67851.248 67851.248 719.14268 719.14268 Loop time of 14.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.557 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17299 | 0.17299 | 0.17299 | 0.0 | 1.20 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.948935304015, Press = -0.31083022269255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13117.681 -13117.681 -13280.299 -13280.299 314.59488 314.59488 67851.248 67851.248 719.14268 719.14268 63000 -13110.736 -13110.736 -13275.904 -13275.904 319.52747 319.52747 67892.51 67892.51 632.33865 632.33865 Loop time of 13.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.451 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19265 | 0.19265 | 0.19265 | 0.0 | 1.38 Other | | 0.01992 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536502 ave 536502 max 536502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536502 Ave neighs/atom = 134.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.971269420381, Press = -0.270591687675188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13110.736 -13110.736 -13275.904 -13275.904 319.52747 319.52747 67892.51 67892.51 632.33865 632.33865 64000 -13116.056 -13116.056 -13280.501 -13280.501 318.1298 318.1298 67830.633 67830.633 978.67906 978.67906 Loop time of 12.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 6.937 ns/day, 3.459 hours/ns, 80.295 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19291 | 0.19291 | 0.19291 | 0.0 | 1.55 Other | | 0.01998 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536410 ave 536410 max 536410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536410 Ave neighs/atom = 134.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67922.3964152231 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0