# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998893380165*${_u_distance} variable latticeconst_converted equal 2.850998893380165*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099889338017 Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4740665253 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4740665253*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4740665253 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2489 -8484.2489 -8559.9963 -8559.9963 293.15 293.15 23173.474 23173.474 3491.3707 3491.3707 1000 -8412.2183 -8412.2183 -8485.1952 -8485.1952 282.42803 282.42803 23437.685 23437.685 5346.9298 5346.9298 Loop time of 60.7096 on 1 procs for 1000 steps with 2000 atoms Performance: 1.423 ns/day, 16.864 hours/ns, 16.472 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.55 | 60.55 | 60.55 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025376 | 0.025376 | 0.025376 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.20 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8412.2183 -8412.2183 -8485.1952 -8485.1952 282.42803 282.42803 23437.685 23437.685 5346.9298 5346.9298 2000 -8408.1468 -8408.1468 -8485.7752 -8485.7752 300.42986 300.42986 23519.36 23519.36 -741.81937 -741.81937 Loop time of 58.4822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.245 hours/ns, 17.099 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.359 | 58.359 | 58.359 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.08567 | 0.08567 | 0.08567 | 0.0 | 0.15 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246058.0 ave 246058 max 246058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246058 Ave neighs/atom = 123.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8408.1468 -8408.1468 -8485.7752 -8485.7752 300.42986 300.42986 23519.36 23519.36 -741.81937 -741.81937 3000 -8413.2499 -8413.2499 -8488.0502 -8488.0502 289.48456 289.48456 23504.325 23504.325 -44.716994 -44.716994 Loop time of 58.7081 on 1 procs for 1000 steps with 2000 atoms Performance: 1.472 ns/day, 16.308 hours/ns, 17.033 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.588 | 58.588 | 58.588 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.04 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.083943 | 0.083943 | 0.083943 | 0.0 | 0.14 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244364.0 ave 244364 max 244364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244364 Ave neighs/atom = 122.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8413.2499 -8413.2499 -8488.0502 -8488.0502 289.48456 289.48456 23504.325 23504.325 -44.716994 -44.716994 4000 -8408.3368 -8408.3368 -8486.0759 -8486.0759 300.8583 300.8583 23513.855 23513.855 -319.1493 -319.1493 Loop time of 59.6579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.572 hours/ns, 16.762 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.467 | 59.467 | 59.467 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051906 | 0.051906 | 0.051906 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.21 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244726.0 ave 244726 max 244726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244726 Ave neighs/atom = 122.36300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8408.3368 -8408.3368 -8486.0759 -8486.0759 300.8583 300.8583 23513.855 23513.855 -319.1493 -319.1493 5000 -8412.7198 -8412.7198 -8487.1426 -8487.1426 288.02383 288.02383 23474.895 23474.895 2083.335 2083.335 Loop time of 54.9455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.572 ns/day, 15.263 hours/ns, 18.200 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.76 | 54.76 | 54.76 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14953 | 0.14953 | 0.14953 | 0.0 | 0.27 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244768.0 ave 244768 max 244768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244768 Ave neighs/atom = 122.38400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.441259286956, Press = -571.873933567462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8412.7198 -8412.7198 -8487.1426 -8487.1426 288.02383 288.02383 23474.895 23474.895 2083.335 2083.335 6000 -8412.346 -8412.346 -8487.9863 -8487.9863 292.73582 292.73582 23478.873 23478.873 1758.3067 1758.3067 Loop time of 57.7216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.034 hours/ns, 17.325 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.573 | 57.573 | 57.573 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045794 | 0.045794 | 0.045794 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.092166 | 0.092166 | 0.092166 | 0.0 | 0.16 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156.00 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245258.0 ave 245258 max 245258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245258 Ave neighs/atom = 122.62900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703389522513, Press = 13.964317319427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8412.346 -8412.346 -8487.9863 -8487.9863 292.73582 292.73582 23478.873 23478.873 1758.3067 1758.3067 7000 -8408.7277 -8408.7277 -8484.7843 -8484.7843 294.34719 294.34719 23535.699 23535.699 -1742.938 -1742.938 Loop time of 55.6721 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.464 hours/ns, 17.962 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.507 | 55.507 | 55.507 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045923 | 0.045923 | 0.045923 | 0.0 | 0.08 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.19 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245168.0 ave 245168 max 245168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245168 Ave neighs/atom = 122.58400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.705871504117, Press = 26.9271237719063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8408.7277 -8408.7277 -8484.7843 -8484.7843 294.34719 294.34719 23535.699 23535.699 -1742.938 -1742.938 8000 -8412.5846 -8412.5846 -8486.8487 -8486.8487 287.40994 287.40994 23549.157 23549.157 -3322.7018 -3322.7018 Loop time of 60.3491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.432 ns/day, 16.764 hours/ns, 16.570 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.204 | 60.204 | 60.204 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088744 | 0.088744 | 0.088744 | 0.0 | 0.15 Other | | 0.03084 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244316.0 ave 244316 max 244316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244316 Ave neighs/atom = 122.15800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.968932847404, Press = -21.1213411414871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8412.5846 -8412.5846 -8486.8487 -8486.8487 287.40994 287.40994 23549.157 23549.157 -3322.7018 -3322.7018 9000 -8408.7396 -8408.7396 -8486.0293 -8486.0293 299.11933 299.11933 23510.235 23510.235 -159.14647 -159.14647 Loop time of 58.565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.268 hours/ns, 17.075 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.417 | 58.417 | 58.417 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.19 Other | | 0.01293 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244044.0 ave 244044 max 244044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244044 Ave neighs/atom = 122.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.277968404775, Press = -16.4474048806093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8408.7396 -8408.7396 -8486.0293 -8486.0293 299.11933 299.11933 23510.235 23510.235 -159.14647 -159.14647 10000 -8412.9897 -8412.9897 -8486.8867 -8486.8867 285.98931 285.98931 23477.795 23477.795 2055.0461 2055.0461 Loop time of 62.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.426 hours/ns, 15.941 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.6 | 62.6 | 62.6 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.092127 | 0.092127 | 0.092127 | 0.0 | 0.15 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244678.0 ave 244678 max 244678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244678 Ave neighs/atom = 122.33900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.234933008986, Press = -17.1641804997914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.9897 -8412.9897 -8486.8867 -8486.8867 285.98931 285.98931 23477.795 23477.795 2055.0461 2055.0461 11000 -8408.7703 -8408.7703 -8485.0313 -8485.0313 295.13821 295.13821 23485.162 23485.162 2153.1429 2153.1429 Loop time of 55.751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.486 hours/ns, 17.937 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.602 | 55.602 | 55.602 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.20 Other | | 0.0112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147.00 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245028.0 ave 245028 max 245028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245028 Ave neighs/atom = 122.51400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.386928042226, Press = -3.52275573266045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8408.7703 -8408.7703 -8485.0313 -8485.0313 295.13821 295.13821 23485.162 23485.162 2153.1429 2153.1429 12000 -8411.1129 -8411.1129 -8485.6623 -8485.6623 288.51365 288.51365 23505.3 23505.3 174.11708 174.11708 Loop time of 53.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.941 hours/ns, 18.592 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.619 | 53.619 | 53.619 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026682 | 0.026682 | 0.026682 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13097 | 0.13097 | 0.13097 | 0.0 | 0.24 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245140.0 ave 245140 max 245140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245140 Ave neighs/atom = 122.57000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.383948559569, Press = -1.71028181960581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8411.1129 -8411.1129 -8485.6623 -8485.6623 288.51365 288.51365 23505.3 23505.3 174.11708 174.11708 13000 -8410.7875 -8410.7875 -8486.833 -8486.833 294.30385 294.30385 23514.763 23514.763 -795.22118 -795.22118 Loop time of 53.0449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.735 hours/ns, 18.852 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.875 | 52.875 | 52.875 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026775 | 0.026775 | 0.026775 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.13242 | 0.13242 | 0.13242 | 0.0 | 0.25 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154.00 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244726.0 ave 244726 max 244726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244726 Ave neighs/atom = 122.36300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.482034363372, Press = -3.08982953368529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8410.7875 -8410.7875 -8486.833 -8486.833 294.30385 294.30385 23514.763 23514.763 -795.22118 -795.22118 14000 -8411.1306 -8411.1306 -8486.4576 -8486.4576 291.52298 291.52298 23524.553 23524.553 -1159.7293 -1159.7293 Loop time of 51.5868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.330 hours/ns, 19.385 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.425 | 51.425 | 51.425 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046134 | 0.046134 | 0.046134 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.20 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244646.0 ave 244646 max 244646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244646 Ave neighs/atom = 122.32300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.485316974612, Press = -5.59516951558682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8411.1306 -8411.1306 -8486.4576 -8486.4576 291.52298 291.52298 23524.553 23524.553 -1159.7293 -1159.7293 15000 -8407.2601 -8407.2601 -8485.3454 -8485.3454 302.19825 302.19825 23521.385 23521.385 -708.2644 -708.2644 Loop time of 52.797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.636 ns/day, 14.666 hours/ns, 18.940 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.67 | 52.67 | 52.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.090259 | 0.090259 | 0.090259 | 0.0 | 0.17 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244250.0 ave 244250 max 244250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244250 Ave neighs/atom = 122.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765345617851, Press = -6.3833604549275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8407.2601 -8407.2601 -8485.3454 -8485.3454 302.19825 302.19825 23521.385 23521.385 -708.2644 -708.2644 16000 -8413.0299 -8413.0299 -8489.287 -8489.287 295.12279 295.12279 23475.259 23475.259 1780.3185 1780.3185 Loop time of 52.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.631 ns/day, 14.716 hours/ns, 18.875 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.851 | 52.851 | 52.851 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.17 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244568.0 ave 244568 max 244568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244568 Ave neighs/atom = 122.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.647863188667, Press = -4.99950239582378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8413.0299 -8413.0299 -8489.287 -8489.287 295.12279 295.12279 23475.259 23475.259 1780.3185 1780.3185 17000 -8412.3901 -8412.3901 -8485.7039 -8485.7039 283.73189 283.73189 23479.332 23479.332 2192.4036 2192.4036 Loop time of 52.8785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.634 ns/day, 14.688 hours/ns, 18.911 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.752 | 52.752 | 52.752 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026537 | 0.026537 | 0.026537 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089371 | 0.089371 | 0.089371 | 0.0 | 0.17 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245118.0 ave 245118 max 245118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245118 Ave neighs/atom = 122.55900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.684479169371, Press = -1.22739652303407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8412.3901 -8412.3901 -8485.7039 -8485.7039 283.73189 283.73189 23479.332 23479.332 2192.4036 2192.4036 18000 -8408.8783 -8408.8783 -8484.1071 -8484.1071 291.14308 291.14308 23509.879 23509.879 399.39376 399.39376 Loop time of 55.0717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.569 ns/day, 15.298 hours/ns, 18.158 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.941 | 54.941 | 54.941 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029621 | 0.029621 | 0.029621 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.09045 | 0.09045 | 0.09045 | 0.0 | 0.16 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245176.0 ave 245176 max 245176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245176 Ave neighs/atom = 122.58800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730989078266, Press = 0.725936090781198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8408.8783 -8408.8783 -8484.1071 -8484.1071 291.14308 291.14308 23509.879 23509.879 399.39376 399.39376 19000 -8412.792 -8412.792 -8485.6863 -8485.6863 282.10852 282.10852 23526.784 23526.784 -1490.551 -1490.551 Loop time of 54.596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.166 hours/ns, 18.316 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.428 | 54.428 | 54.428 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.20 Other | | 0.03032 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244542.0 ave 244542 max 244542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244542 Ave neighs/atom = 122.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887633103719, Press = -1.97814438339977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8412.792 -8412.792 -8485.6863 -8485.6863 282.10852 282.10852 23526.784 23526.784 -1490.551 -1490.551 20000 -8411.4897 -8411.4897 -8487.0191 -8487.0191 292.3064 292.3064 23524.777 23524.777 -1540.4856 -1540.4856 Loop time of 52.2054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.655 ns/day, 14.501 hours/ns, 19.155 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.073 | 52.073 | 52.073 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.094189 | 0.094189 | 0.094189 | 0.0 | 0.18 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244456.0 ave 244456 max 244456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244456 Ave neighs/atom = 122.22800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841343382962, Press = -2.83211983706982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8411.4897 -8411.4897 -8487.0191 -8487.0191 292.3064 292.3064 23524.777 23524.777 -1540.4856 -1540.4856 21000 -8409.1641 -8409.1641 -8487.1866 -8487.1866 301.95523 301.95523 23518.74 23518.74 -1134.3109 -1134.3109 Loop time of 51.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.601 | 51.601 | 51.601 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 0.05 Output | 6.85e-05 | 6.85e-05 | 6.85e-05 | 0.0 | 0.00 Modify | 0.093711 | 0.093711 | 0.093711 | 0.0 | 0.18 Other | | 0.01254 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244478.0 ave 244478 max 244478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244478 Ave neighs/atom = 122.23900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.712067134384, Press = -4.51119603694567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8409.1641 -8409.1641 -8487.1866 -8487.1866 301.95523 301.95523 23518.74 23518.74 -1134.3109 -1134.3109 22000 -8411.0898 -8411.0898 -8487.5066 -8487.5066 295.74094 295.74094 23504.655 23504.655 -91.866014 -91.866014 Loop time of 51.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.336 hours/ns, 19.377 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.463 | 51.463 | 51.463 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045773 | 0.045773 | 0.045773 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.089074 | 0.089074 | 0.089074 | 0.0 | 0.17 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244484.0 ave 244484 max 244484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244484 Ave neighs/atom = 122.24200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842806181892, Press = -1.75862115889057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8411.0898 -8411.0898 -8487.5066 -8487.5066 295.74094 295.74094 23504.655 23504.655 -91.866014 -91.866014 23000 -8408.2215 -8408.2215 -8485.4659 -8485.4659 298.94403 298.94403 23528.665 23528.665 -1414.5568 -1414.5568 Loop time of 50.9064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.141 hours/ns, 19.644 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.766 | 50.766 | 50.766 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040488 | 0.040488 | 0.040488 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089529 | 0.089529 | 0.089529 | 0.0 | 0.18 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244836.0 ave 244836 max 244836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244836 Ave neighs/atom = 122.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853320619475, Press = -5.89063503425638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8408.2215 -8408.2215 -8485.4659 -8485.4659 298.94403 298.94403 23528.665 23528.665 -1414.5568 -1414.5568 24000 -8411.3768 -8411.3768 -8486.2103 -8486.2103 289.61342 289.61342 23489.417 23489.417 1260.9416 1260.9416 Loop time of 51.233 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.231 hours/ns, 19.519 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.106 | 51.106 | 51.106 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026385 | 0.026385 | 0.026385 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.18 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244384.0 ave 244384 max 244384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244384 Ave neighs/atom = 122.19200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884214499997, Press = -5.11274034307695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8411.3768 -8411.3768 -8486.2103 -8486.2103 289.61342 289.61342 23489.417 23489.417 1260.9416 1260.9416 25000 -8402.6135 -8402.6135 -8483.238 -8483.238 312.02518 312.02518 23498.156 23498.156 1808.3616 1808.3616 Loop time of 53.3797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.828 hours/ns, 18.734 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.252 | 53.252 | 53.252 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089849 | 0.089849 | 0.089849 | 0.0 | 0.17 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244854.0 ave 244854 max 244854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244854 Ave neighs/atom = 122.42700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018485293812, Press = -3.4785267903564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8402.6135 -8402.6135 -8483.238 -8483.238 312.02518 312.02518 23498.156 23498.156 1808.3616 1808.3616 26000 -8411.9125 -8411.9125 -8487.3122 -8487.3122 291.80462 291.80462 23481.144 23481.144 1566.8992 1566.8992 Loop time of 54.5802 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.161 hours/ns, 18.322 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.436 | 54.436 | 54.436 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.20 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244868.0 ave 244868 max 244868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244868 Ave neighs/atom = 122.43400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.049679396192, Press = 1.96329704675603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8411.9125 -8411.9125 -8487.3122 -8487.3122 291.80462 291.80462 23481.144 23481.144 1566.8992 1566.8992 27000 -8410.4311 -8410.4311 -8485.1189 -8485.1189 289.04922 289.04922 23534.928 23534.928 -1931.6149 -1931.6149 Loop time of 52.402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.228 | 52.228 | 52.228 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.26 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245238.0 ave 245238 max 245238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245238 Ave neighs/atom = 122.61900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057173825075, Press = 0.800354114958017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8410.4311 -8410.4311 -8485.1189 -8485.1189 289.04922 289.04922 23534.928 23534.928 -1931.6149 -1931.6149 28000 -8413.8144 -8413.8144 -8487.3998 -8487.3998 284.7828 284.7828 23530.549 23530.549 -2037.2818 -2037.2818 Loop time of 51.589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.675 ns/day, 14.330 hours/ns, 19.384 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.444 | 51.444 | 51.444 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.21 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244262.0 ave 244262 max 244262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244262 Ave neighs/atom = 122.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.045040042794, Press = -1.25910454102233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8413.8144 -8413.8144 -8487.3998 -8487.3998 284.7828 284.7828 23530.549 23530.549 -2037.2818 -2037.2818 29000 -8410.5966 -8410.5966 -8485.6078 -8485.6078 290.30129 290.30129 23512.867 23512.867 -186.11989 -186.11989 Loop time of 54.3972 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.110 hours/ns, 18.383 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047736 | 0.047736 | 0.047736 | 0.0 | 0.09 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.28 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244148.0 ave 244148 max 244148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244148 Ave neighs/atom = 122.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.012477463543, Press = -2.11219109621625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8410.5966 -8410.5966 -8485.6078 -8485.6078 290.30129 290.30129 23512.867 23512.867 -186.11989 -186.11989 30000 -8414.0989 -8414.0989 -8488.6797 -8488.6797 288.63538 288.63538 23490.671 23490.671 483.16441 483.16441 Loop time of 53.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.990 hours/ns, 18.531 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.839 | 53.839 | 53.839 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088543 | 0.088543 | 0.088543 | 0.0 | 0.16 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244568.0 ave 244568 max 244568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244568 Ave neighs/atom = 122.28400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.909748959475, Press = -3.11747586354422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8414.0989 -8414.0989 -8488.6797 -8488.6797 288.63538 288.63538 23490.671 23490.671 483.16441 483.16441 31000 -8411.3199 -8411.3199 -8489.2455 -8489.2455 301.58031 301.58031 23482.345 23482.345 1040.6121 1040.6121 Loop time of 52.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.645 ns/day, 14.586 hours/ns, 19.044 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.357 | 52.357 | 52.357 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.11727 | 0.11727 | 0.11727 | 0.0 | 0.22 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245052.0 ave 245052 max 245052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245052 Ave neighs/atom = 122.52600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921688489503, Press = -1.91130286255011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8411.3199 -8411.3199 -8489.2455 -8489.2455 301.58031 301.58031 23482.345 23482.345 1040.6121 1040.6121 32000 -8409.9913 -8409.9913 -8486.3685 -8486.3685 295.58798 295.58798 23486.676 23486.676 1552.1246 1552.1246 Loop time of 52.3243 on 1 procs for 1000 steps with 2000 atoms Performance: 1.651 ns/day, 14.535 hours/ns, 19.112 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.179 | 52.179 | 52.179 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.21 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245148.0 ave 245148 max 245148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245148 Ave neighs/atom = 122.57400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842903314604, Press = 1.24398240025901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8409.9913 -8409.9913 -8486.3685 -8486.3685 295.58798 295.58798 23486.676 23486.676 1552.1246 1552.1246 33000 -8412.8968 -8412.8968 -8487.2997 -8487.2997 287.94702 287.94702 23534.242 23534.242 -2495.2897 -2495.2897 Loop time of 49.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.741 hours/ns, 20.215 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.324 | 49.324 | 49.324 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.22 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245186.0 ave 245186 max 245186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245186 Ave neighs/atom = 122.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800068737464, Press = 0.919307262462573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8412.8968 -8412.8968 -8487.2997 -8487.2997 287.94702 287.94702 23534.242 23534.242 -2495.2897 -2495.2897 34000 -8410.4478 -8410.4478 -8486.1336 -8486.1336 292.91181 292.91181 23536.313 23536.313 -2245.0061 -2245.0061 Loop time of 54.0477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.502 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.922 | 53.922 | 53.922 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02574 | 0.02574 | 0.02574 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088897 | 0.088897 | 0.088897 | 0.0 | 0.16 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244250.0 ave 244250 max 244250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244250 Ave neighs/atom = 122.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805611638408, Press = -2.18347546498066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8410.4478 -8410.4478 -8486.1336 -8486.1336 292.91181 292.91181 23536.313 23536.313 -2245.0061 -2245.0061 35000 -8411.8968 -8411.8968 -8486.8876 -8486.8876 290.22232 290.22232 23512.447 23512.447 -816.68346 -816.68346 Loop time of 50.9365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.149 hours/ns, 19.632 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.791 | 50.791 | 50.791 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089007 | 0.089007 | 0.089007 | 0.0 | 0.17 Other | | 0.0308 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244372.0 ave 244372 max 244372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244372 Ave neighs/atom = 122.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819450058382, Press = -2.75153653583986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8411.8968 -8411.8968 -8486.8876 -8486.8876 290.22232 290.22232 23512.447 23512.447 -816.68346 -816.68346 36000 -8412.2984 -8412.2984 -8486.613 -8486.613 287.60497 287.60497 23489.629 23489.629 1065.9644 1065.9644 Loop time of 52.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.482 hours/ns, 19.181 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.009 | 52.009 | 52.009 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089834 | 0.089834 | 0.089834 | 0.0 | 0.17 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244592.0 ave 244592 max 244592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244592 Ave neighs/atom = 122.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857159354133, Press = -0.984556080012226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8412.2984 -8412.2984 -8486.613 -8486.613 287.60497 287.60497 23489.629 23489.629 1065.9644 1065.9644 37000 -8412.9377 -8412.9377 -8486.879 -8486.879 286.16034 286.16034 23517.304 23517.304 -1043.4422 -1043.4422 Loop time of 53.3421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.620 ns/day, 14.817 hours/ns, 18.747 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.216 | 53.216 | 53.216 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025905 | 0.025905 | 0.025905 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088492 | 0.088492 | 0.088492 | 0.0 | 0.17 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245210.0 ave 245210 max 245210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245210 Ave neighs/atom = 122.60500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875982752218, Press = -0.166715292096917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8412.9377 -8412.9377 -8486.879 -8486.879 286.16034 286.16034 23517.304 23517.304 -1043.4422 -1043.4422 38000 -8409.8003 -8409.8003 -8483.8096 -8483.8096 286.42373 286.42373 23566.637 23566.637 -4157.4675 -4157.4675 Loop time of 52.8351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.676 hours/ns, 18.927 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.71 | 52.71 | 52.71 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.088659 | 0.088659 | 0.088659 | 0.0 | 0.17 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244526.0 ave 244526 max 244526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244526 Ave neighs/atom = 122.26300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850639548827, Press = -1.11785175991473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8409.8003 -8409.8003 -8483.8096 -8483.8096 286.42373 286.42373 23566.637 23566.637 -4157.4675 -4157.4675 39000 -8413.804 -8413.804 -8486.9091 -8486.9091 282.92406 282.92406 23529.689 23529.689 -1939.1744 -1939.1744 Loop time of 51.7908 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.386 hours/ns, 19.308 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.645 | 51.645 | 51.645 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.21 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243886.0 ave 243886 max 243886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243886 Ave neighs/atom = 121.94300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780230030686, Press = -3.36583284684301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8413.804 -8413.804 -8486.9091 -8486.9091 282.92406 282.92406 23529.689 23529.689 -1939.1744 -1939.1744 40000 -8411.7015 -8411.7015 -8487.8216 -8487.8216 294.59291 294.59291 23490.398 23490.398 841.26723 841.26723 Loop time of 51.668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.352 hours/ns, 19.354 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.522 | 51.522 | 51.522 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045949 | 0.045949 | 0.045949 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089149 | 0.089149 | 0.089149 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244168.0 ave 244168 max 244168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244168 Ave neighs/atom = 122.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.790344549014, Press = -2.08127128269001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8411.7015 -8411.7015 -8487.8216 -8487.8216 294.59291 294.59291 23490.398 23490.398 841.26723 841.26723 41000 -8408.4286 -8408.4286 -8485.5507 -8485.5507 298.47048 298.47048 23472.416 23472.416 2678.2259 2678.2259 Loop time of 48.2932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.415 hours/ns, 20.707 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.148 | 48.148 | 48.148 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 0.23 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244956.0 ave 244956 max 244956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244956 Ave neighs/atom = 122.47800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800040240169, Press = -0.96806213665165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8408.4286 -8408.4286 -8485.5507 -8485.5507 298.47048 298.47048 23472.416 23472.416 2678.2259 2678.2259 42000 -8412.5292 -8412.5292 -8487.7365 -8487.7365 291.06014 291.06014 23482.527 23482.527 1332.086 1332.086 Loop time of 47.143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.212 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.018 | 47.018 | 47.018 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025524 | 0.025524 | 0.025524 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088551 | 0.088551 | 0.088551 | 0.0 | 0.19 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245412.0 ave 245412 max 245412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245412 Ave neighs/atom = 122.70600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834029328256, Press = -0.373955271129377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8412.5292 -8412.5292 -8487.7365 -8487.7365 291.06014 291.06014 23482.527 23482.527 1332.086 1332.086 43000 -8409.0514 -8409.0514 -8485.8422 -8485.8422 297.18825 297.18825 23524.241 23524.241 -1292.1296 -1292.1296 Loop time of 47.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 1.831 ns/day, 13.110 hours/ns, 21.188 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.072 | 47.072 | 47.072 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088969 | 0.088969 | 0.088969 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245260.0 ave 245260 max 245260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245260 Ave neighs/atom = 122.63000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.828930421212, Press = 0.551859007464885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8409.0514 -8409.0514 -8485.8422 -8485.8422 297.18825 297.18825 23524.241 23524.241 -1292.1296 -1292.1296 44000 -8411.5507 -8411.5507 -8484.9605 -8484.9605 284.10339 284.10339 23568.265 23568.265 -4362.312 -4362.312 Loop time of 48.8144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.486 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.683 | 48.683 | 48.683 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025653 | 0.025653 | 0.025653 | 0.0 | 0.05 Output | 5.51e-05 | 5.51e-05 | 5.51e-05 | 0.0 | 0.00 Modify | 0.09507 | 0.09507 | 0.09507 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158.00 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244392.0 ave 244392 max 244392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244392 Ave neighs/atom = 122.19600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848570007403, Press = -1.49252878075623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8411.5507 -8411.5507 -8484.9605 -8484.9605 284.10339 284.10339 23568.265 23568.265 -4362.312 -4362.312 45000 -8409.5733 -8409.5733 -8484.9512 -8484.9512 291.72013 291.72013 23509.123 23509.123 179.57925 179.57925 Loop time of 49.4629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.740 hours/ns, 20.217 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.336 | 49.336 | 49.336 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090868 | 0.090868 | 0.090868 | 0.0 | 0.18 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243694.0 ave 243694 max 243694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243694 Ave neighs/atom = 121.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89100714343, Press = -2.81360995283465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8409.5733 -8409.5733 -8484.9512 -8484.9512 291.72013 291.72013 23509.123 23509.123 179.57925 179.57925 46000 -8410.4419 -8410.4419 -8485.883 -8485.883 291.96485 291.96485 23487.073 23487.073 1580.7684 1580.7684 Loop time of 47.6984 on 1 procs for 1000 steps with 2000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.965 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.573 | 47.573 | 47.573 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088831 | 0.088831 | 0.088831 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244938.0 ave 244938 max 244938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244938 Ave neighs/atom = 122.46900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842463025999, Press = -0.851302869553312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8410.4419 -8410.4419 -8485.883 -8485.883 291.96485 291.96485 23487.073 23487.073 1580.7684 1580.7684 47000 -8414.8934 -8414.8934 -8489.508 -8489.508 288.76631 288.76631 23498.602 23498.602 -479.79538 -479.79538 Loop time of 49.0686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.630 hours/ns, 20.380 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.942 | 48.942 | 48.942 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.090117 | 0.090117 | 0.090117 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245108.0 ave 245108 max 245108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245108 Ave neighs/atom = 122.55400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.812793196104, Press = -0.387488730670884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8414.8934 -8414.8934 -8489.508 -8489.508 288.76631 288.76631 23498.602 23498.602 -479.79538 -479.79538 48000 -8409.0509 -8409.0509 -8484.3587 -8484.3587 291.44915 291.44915 23521.642 23521.642 -635.58883 -635.58883 Loop time of 48.2325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.791 ns/day, 13.398 hours/ns, 20.733 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.104 | 48.104 | 48.104 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.092563 | 0.092563 | 0.092563 | 0.0 | 0.19 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244906.0 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.45300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780930478584, Press = -0.403996409540628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8409.0509 -8409.0509 -8484.3587 -8484.3587 291.44915 291.44915 23521.642 23521.642 -635.58883 -635.58883 49000 -8413.0653 -8413.0653 -8486.6181 -8486.6181 284.6571 284.6571 23532.15 23532.15 -1972.633 -1972.633 Loop time of 48.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.794 ns/day, 13.380 hours/ns, 20.760 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.044 | 48.044 | 48.044 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 0.05 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.088781 | 0.088781 | 0.088781 | 0.0 | 0.18 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244626.0 ave 244626 max 244626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244626 Ave neighs/atom = 122.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739023440993, Press = -2.29646250375819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8413.0653 -8413.0653 -8486.6181 -8486.6181 284.6571 284.6571 23532.15 23532.15 -1972.633 -1972.633 50000 -8406.4443 -8406.4443 -8484.1009 -8484.1009 300.53903 300.53903 23485.001 23485.001 2379.5999 2379.5999 Loop time of 45.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.772 hours/ns, 21.749 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.853 | 45.853 | 45.853 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088695 | 0.088695 | 0.088695 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244408.0 ave 244408 max 244408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244408 Ave neighs/atom = 122.20400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793953658355, Press = -1.73375725077579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8406.4443 -8406.4443 -8484.1009 -8484.1009 300.53903 300.53903 23485.001 23485.001 2379.5999 2379.5999 51000 -8411.5431 -8411.5431 -8485.9696 -8485.9696 288.03855 288.03855 23483.097 23483.097 1850.4704 1850.4704 Loop time of 45.1736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.913 ns/day, 12.548 hours/ns, 22.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.048 | 45.048 | 45.048 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088933 | 0.088933 | 0.088933 | 0.0 | 0.20 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245088.0 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 122.54400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813128254264, Press = 0.92148191865092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8411.5431 -8411.5431 -8485.9696 -8485.9696 288.03855 288.03855 23483.097 23483.097 1850.4704 1850.4704 52000 -8407.4587 -8407.4587 -8484.1389 -8484.1389 296.76053 296.76053 23522.155 23522.155 -454.16594 -454.16594 Loop time of 45.6818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.891 ns/day, 12.689 hours/ns, 21.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.557 | 45.557 | 45.557 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.088692 | 0.088692 | 0.088692 | 0.0 | 0.19 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245148.0 ave 245148 max 245148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245148 Ave neighs/atom = 122.57400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889408293202, Press = -0.651442909341222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8407.4587 -8407.4587 -8484.1389 -8484.1389 296.76053 296.76053 23522.155 23522.155 -454.16594 -454.16594 53000 -8410.8256 -8410.8256 -8487.2944 -8487.2944 295.94188 295.94188 23517.532 23517.532 -933.87113 -933.87113 Loop time of 45.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.990 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.351 | 45.351 | 45.351 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.19 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244388.0 ave 244388 max 244388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244388 Ave neighs/atom = 122.19400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921975136678, Press = -0.514200872393506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8410.8256 -8410.8256 -8487.2944 -8487.2944 295.94188 295.94188 23517.532 23517.532 -933.87113 -933.87113 54000 -8410.1982 -8410.1982 -8484.3801 -8484.3801 287.0916 287.0916 23504.913 23504.913 701.22591 701.22591 Loop time of 45.3951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.029 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.27 | 45.27 | 45.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.06 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.088541 | 0.088541 | 0.088541 | 0.0 | 0.20 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244444.0 ave 244444 max 244444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244444 Ave neighs/atom = 122.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972858078366, Press = -1.63576150041744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8410.1982 -8410.1982 -8484.3801 -8484.3801 287.0916 287.0916 23504.913 23504.913 701.22591 701.22591 55000 -8411.2465 -8411.2465 -8487.0027 -8487.0027 293.18449 293.18449 23518.626 23518.626 -891.56482 -891.56482 Loop time of 45.4995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.374 | 45.374 | 45.374 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.20 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244862.0 ave 244862 max 244862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244862 Ave neighs/atom = 122.43100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.999584274247, Press = -1.01234684895693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8411.2465 -8411.2465 -8487.0027 -8487.0027 293.18449 293.18449 23518.626 23518.626 -891.56482 -891.56482 56000 -8410.1827 -8410.1827 -8487.4734 -8487.4734 299.12312 299.12312 23496.901 23496.901 464.866 464.866 Loop time of 45.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.655 hours/ns, 21.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.435 | 45.435 | 45.435 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088103 | 0.088103 | 0.088103 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244518.0 ave 244518 max 244518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244518 Ave neighs/atom = 122.25900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0320390722, Press = -1.38035727178562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8410.1827 -8410.1827 -8487.4734 -8487.4734 299.12312 299.12312 23496.901 23496.901 464.866 464.866 57000 -8411.5618 -8411.5618 -8486.6054 -8486.6054 290.42645 290.42645 23497.847 23497.847 818.765 818.765 Loop time of 45.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.886 ns/day, 12.727 hours/ns, 21.826 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.691 | 45.691 | 45.691 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.088364 | 0.088364 | 0.088364 | 0.0 | 0.19 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244756.0 ave 244756 max 244756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244756 Ave neighs/atom = 122.37800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.04456070849, Press = -0.949725385809114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8411.5618 -8411.5618 -8486.6054 -8486.6054 290.42645 290.42645 23497.847 23497.847 818.765 818.765 58000 -8414.8221 -8414.8221 -8488.1148 -8488.1148 283.65025 283.65025 23494.848 23494.848 353.72444 353.72444 Loop time of 45.7061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.582 | 45.582 | 45.582 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.06 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.087823 | 0.087823 | 0.087823 | 0.0 | 0.19 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244800.0 ave 244800 max 244800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244800 Ave neighs/atom = 122.40000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044087270868, Press = -0.955270293867693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8414.8221 -8414.8221 -8488.1148 -8488.1148 283.65025 283.65025 23494.848 23494.848 353.72444 353.72444 59000 -8410.2262 -8410.2262 -8486.4982 -8486.4982 295.18084 295.18084 23491.204 23491.204 1210.9647 1210.9647 Loop time of 45.9055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.752 hours/ns, 21.784 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.781 | 45.781 | 45.781 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088374 | 0.088374 | 0.088374 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244958.0 ave 244958 max 244958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244958 Ave neighs/atom = 122.47900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01673139588, Press = -1.40924872143721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8410.2262 -8410.2262 -8486.4982 -8486.4982 295.18084 295.18084 23491.204 23491.204 1210.9647 1210.9647 60000 -8416.1669 -8416.1669 -8490.4728 -8490.4728 287.57154 287.57154 23421.971 23421.971 5316.1756 5316.1756 Loop time of 45.5626 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.656 hours/ns, 21.948 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.437 | 45.437 | 45.437 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.06 Output | 5.59e-05 | 5.59e-05 | 5.59e-05 | 0.0 | 0.00 Modify | 0.088865 | 0.088865 | 0.088865 | 0.0 | 0.20 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244956.0 ave 244956 max 244956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244956 Ave neighs/atom = 122.47800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23506.3292907221 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0