# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13533.917 -13533.917 -13620 -13620 333.15 333.15 31153.556 31153.556 2951.4147 2951.4147 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81892 -742.81892 Loop time of 27.8684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.100 ns/day, 7.741 hours/ns, 35.883 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.721 | 27.721 | 27.721 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 0.10 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.39 Other | | 0.01147 | | | 0.04 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81892 -742.81892 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97722 -337.97722 Loop time of 32.3286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.980 hours/ns, 30.932 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.185 | 32.185 | 32.185 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02623 | 0.02623 | 0.02623 | 0.0 | 0.08 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.33 Other | | 0.01185 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133956.0 ave 133956 max 133956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133956 Ave neighs/atom = 66.978000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97722 -337.97722 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 Loop time of 31.4973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.749 hours/ns, 31.749 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.335 | 31.335 | 31.335 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034171 | 0.034171 | 0.034171 | 0.0 | 0.11 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.11666 | 0.11666 | 0.11666 | 0.0 | 0.37 Other | | 0.01168 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134734.0 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 67.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 Loop time of 29.78 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.580 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.657 | 29.657 | 29.657 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 0.09 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.085405 | 0.085405 | 0.085405 | 0.0 | 0.29 Other | | 0.01145 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134882.0 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 67.441000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 Loop time of 30.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.876 ns/day, 8.345 hours/ns, 33.285 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.916 | 29.916 | 29.916 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027029 | 0.027029 | 0.027029 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.088979 | 0.088979 | 0.088979 | 0.0 | 0.30 Other | | 0.01162 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134884.0 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 67.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.257473727169, Press = -225.19667732805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 Loop time of 31.9867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.263 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.818 | 31.818 | 31.818 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.15 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090307 | 0.090307 | 0.090307 | 0.0 | 0.28 Other | | 0.03161 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135282.0 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135282 Ave neighs/atom = 67.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54973511957, Press = -38.1335424661719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74772 -812.74772 Loop time of 30.6798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.816 ns/day, 8.522 hours/ns, 32.595 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.532 | 30.532 | 30.532 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046315 | 0.046315 | 0.046315 | 0.0 | 0.15 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.089949 | 0.089949 | 0.089949 | 0.0 | 0.29 Other | | 0.0117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135148.0 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135148 Ave neighs/atom = 67.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.602116463689, Press = -35.7099852803249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74772 -812.74772 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736908 -63.736908 Loop time of 32.1 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.917 hours/ns, 31.153 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.951 | 31.951 | 31.951 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046412 | 0.046412 | 0.046412 | 0.0 | 0.14 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.090954 | 0.090954 | 0.090954 | 0.0 | 0.28 Other | | 0.0115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134680.0 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 67.340000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.554265719234, Press = -32.089404872483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736908 -63.736908 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 Loop time of 31.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.778 ns/day, 8.639 hours/ns, 32.153 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.933 | 30.933 | 30.933 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.08 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.35 Other | | 0.03139 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134660.0 ave 134660 max 134660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134660 Ave neighs/atom = 67.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.934087217978, Press = -22.5793765897065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4029 4192.4029 Loop time of 32.1718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.937 hours/ns, 31.083 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.04 | 32.04 | 32.04 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026477 | 0.026477 | 0.026477 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.093258 | 0.093258 | 0.093258 | 0.0 | 0.29 Other | | 0.01167 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135000.0 ave 135000 max 135000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135000 Ave neighs/atom = 67.500000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276515488165, Press = 5.08468656443619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4029 4192.4029 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18961 340.18961 31365.864 31365.864 -2618.9753 -2618.9753 Loop time of 31.1745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.660 hours/ns, 32.078 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.007 | 31.007 | 31.007 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046462 | 0.046462 | 0.046462 | 0.0 | 0.15 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.10951 | 0.10951 | 0.10951 | 0.0 | 0.35 Other | | 0.01141 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135138.0 ave 135138 max 135138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135138 Ave neighs/atom = 67.569000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98212735732, Press = 3.29673414911523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18961 340.18961 31365.864 31365.864 -2618.9753 -2618.9753 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08402 328.08402 31356.359 31356.359 -1842.7744 -1842.7744 Loop time of 31.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.878 hours/ns, 31.289 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.824 | 31.824 | 31.824 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.098588 | 0.098588 | 0.098588 | 0.0 | 0.31 Other | | 0.01154 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134564.0 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 67.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692422075716, Press = -10.1035181033208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08402 328.08402 31356.359 31356.359 -1842.7744 -1842.7744 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.9549 -301.9549 Loop time of 31.3315 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.917 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.163 | 31.163 | 31.163 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 0.08 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.42 Other | | 0.0115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134564.0 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 67.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769357772046, Press = -10.7771302932426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.9549 -301.9549 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2186 1777.2186 Loop time of 31.0132 on 1 procs for 1000 steps with 2000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.244 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.886 | 30.886 | 30.886 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089473 | 0.089473 | 0.089473 | 0.0 | 0.29 Other | | 0.01147 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134824.0 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134824 Ave neighs/atom = 67.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132533083996, Press = -8.338414291761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2186 1777.2186 15000 -13445.155 -13445.155 -13532.298 -13532.298 337.25192 337.25192 31306.02 31306.02 2377.094 2377.094 Loop time of 29.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.146 hours/ns, 34.099 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.178 | 29.178 | 29.178 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046281 | 0.046281 | 0.046281 | 0.0 | 0.16 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090484 | 0.090484 | 0.090484 | 0.0 | 0.31 Other | | 0.0118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135380.0 ave 135380 max 135380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135380 Ave neighs/atom = 67.690000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215642480895, Press = -1.56099849364891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13445.155 -13445.155 -13532.298 -13532.298 337.25192 337.25192 31306.02 31306.02 2377.094 2377.094 16000 -13446.934 -13446.934 -13532.481 -13532.481 331.07364 331.07364 31357.91 31357.91 -1974.0632 -1974.0632 Loop time of 30.4342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.839 ns/day, 8.454 hours/ns, 32.858 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.286 | 30.286 | 30.286 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026339 | 0.026339 | 0.026339 | 0.0 | 0.09 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.36 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135080.0 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 67.540000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.2042082171, Press = 0.303021636243559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.934 -13446.934 -13532.481 -13532.481 331.07364 331.07364 31357.91 31357.91 -1974.0632 -1974.0632 17000 -13443.498 -13443.498 -13529.321 -13529.321 332.14277 332.14277 31371.969 31371.969 -2805.2869 -2805.2869 Loop time of 29.173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.962 ns/day, 8.104 hours/ns, 34.278 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.011 | 29.011 | 29.011 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040258 | 0.040258 | 0.040258 | 0.0 | 0.14 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.38 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134472.0 ave 134472 max 134472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134472 Ave neighs/atom = 67.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942223352157, Press = -6.04717116528964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13443.498 -13443.498 -13529.321 -13529.321 332.14277 332.14277 31371.969 31371.969 -2805.2869 -2805.2869 18000 -13446.708 -13446.708 -13533.186 -13533.186 334.67735 334.67735 31337.937 31337.937 -501.8543 -501.8543 Loop time of 29.2276 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.214 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.097 | 29.097 | 29.097 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.09083 | 0.09083 | 0.09083 | 0.0 | 0.31 Other | | 0.01352 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134578.0 ave 134578 max 134578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134578 Ave neighs/atom = 67.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983844178071, Press = -6.28073231307289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13446.708 -13446.708 -13533.186 -13533.186 334.67735 334.67735 31337.937 31337.937 -501.8543 -501.8543 19000 -13443.661 -13443.661 -13531.521 -13531.521 340.02853 340.02853 31328.697 31328.697 743.19915 743.19915 Loop time of 28.9169 on 1 procs for 1000 steps with 2000 atoms Performance: 2.988 ns/day, 8.032 hours/ns, 34.582 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.788 | 28.788 | 28.788 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.091039 | 0.091039 | 0.091039 | 0.0 | 0.31 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134862.0 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 67.431000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16812206334, Press = -4.29035462383567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13443.661 -13443.661 -13531.521 -13531.521 340.02853 340.02853 31328.697 31328.697 743.19915 743.19915 20000 -13445.756 -13445.756 -13531.539 -13531.539 331.98907 331.98907 31323.718 31323.718 1019.5084 1019.5084 Loop time of 28.4903 on 1 procs for 1000 steps with 2000 atoms Performance: 3.033 ns/day, 7.914 hours/ns, 35.100 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.361 | 28.361 | 28.361 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.091018 | 0.091018 | 0.091018 | 0.0 | 0.32 Other | | 0.01146 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135052.0 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135052 Ave neighs/atom = 67.526000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.362168698398, Press = -2.31914568936027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13445.756 -13445.756 -13531.539 -13531.539 331.98907 331.98907 31323.718 31323.718 1019.5084 1019.5084 21000 -13442.88 -13442.88 -13529.321 -13529.321 334.53527 334.53527 31355.216 31355.216 -1407.1609 -1407.1609 Loop time of 29.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.754 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.478 | 29.478 | 29.478 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.09 Output | 6.66e-05 | 6.66e-05 | 6.66e-05 | 0.0 | 0.00 Modify | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.37 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135064.0 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 67.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383252568123, Press = -1.61119372634889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13442.88 -13442.88 -13529.321 -13529.321 334.53527 334.53527 31355.216 31355.216 -1407.1609 -1407.1609 22000 -13447.175 -13447.175 -13532.511 -13532.511 330.26017 330.26017 31367.576 31367.576 -2894.1117 -2894.1117 Loop time of 29.4878 on 1 procs for 1000 steps with 2000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.912 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.297 | 29.297 | 29.297 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.12994 | 0.12994 | 0.12994 | 0.0 | 0.44 Other | | 0.03406 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134850.0 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 67.425000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228353516126, Press = -5.46447229688221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13447.175 -13447.175 -13532.511 -13532.511 330.26017 330.26017 31367.576 31367.576 -2894.1117 -2894.1117 23000 -13443.261 -13443.261 -13533.059 -13533.059 347.52677 347.52677 31335.465 31335.465 -12.417745 -12.417745 Loop time of 28.3011 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.861 hours/ns, 35.334 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090273 | 0.090273 | 0.090273 | 0.0 | 0.32 Other | | 0.01146 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134344.0 ave 134344 max 134344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134344 Ave neighs/atom = 67.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152997941189, Press = -6.82398522178315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13443.261 -13443.261 -13533.059 -13533.059 347.52677 347.52677 31335.465 31335.465 -12.417745 -12.417745 24000 -13445.092 -13445.092 -13531.342 -13531.342 333.79386 333.79386 31297.952 31297.952 3292.1764 3292.1764 Loop time of 28.7587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.772 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.631 | 28.631 | 28.631 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09022 | 0.09022 | 0.09022 | 0.0 | 0.31 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134684.0 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 67.342000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.152587666229, Press = -3.46867579605588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13445.092 -13445.092 -13531.342 -13531.342 333.79386 333.79386 31297.952 31297.952 3292.1764 3292.1764 25000 -13446.921 -13446.921 -13532.865 -13532.865 332.6125 332.6125 31310.227 31310.227 2003.4507 2003.4507 Loop time of 28.1095 on 1 procs for 1000 steps with 2000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.575 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.981 | 27.981 | 27.981 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090538 | 0.090538 | 0.090538 | 0.0 | 0.32 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135238.0 ave 135238 max 135238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135238 Ave neighs/atom = 67.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.314725665082, Press = -0.490594922731029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13446.921 -13446.921 -13532.865 -13532.865 332.6125 332.6125 31310.227 31310.227 2003.4507 2003.4507 26000 -13442.376 -13442.376 -13530.051 -13530.051 339.31136 339.31136 31356.283 31356.283 -1477.5388 -1477.5388 Loop time of 29.3397 on 1 procs for 1000 steps with 2000 atoms Performance: 2.945 ns/day, 8.150 hours/ns, 34.084 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.179 | 29.179 | 29.179 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026727 | 0.026727 | 0.026727 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.38 Other | | 0.02297 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134804.0 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 67.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352270481196, Press = -1.26889387076248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13442.376 -13442.376 -13530.051 -13530.051 339.31136 339.31136 31356.283 31356.283 -1477.5388 -1477.5388 27000 -13446.282 -13446.282 -13531.316 -13531.316 329.08816 329.08816 31352.746 31352.746 -1386.7829 -1386.7829 Loop time of 27.983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.088 ns/day, 7.773 hours/ns, 35.736 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.856 | 27.856 | 27.856 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089555 | 0.089555 | 0.089555 | 0.0 | 0.32 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134750.0 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 67.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375874377073, Press = -3.84534492961562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13446.282 -13446.282 -13531.316 -13531.316 329.08816 329.08816 31352.746 31352.746 -1386.7829 -1386.7829 28000 -13445.002 -13445.002 -13532.41 -13532.41 338.27888 338.27888 31333.404 31333.404 186.66769 186.66769 Loop time of 29.5493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.208 hours/ns, 33.842 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.417 | 29.417 | 29.417 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092698 | 0.092698 | 0.092698 | 0.0 | 0.31 Other | | 0.01164 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134544.0 ave 134544 max 134544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134544 Ave neighs/atom = 67.272000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387170578495, Press = -3.50722950935849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13445.002 -13445.002 -13532.41 -13532.41 338.27888 338.27888 31333.404 31333.404 186.66769 186.66769 29000 -13446.203 -13446.203 -13530.421 -13530.421 325.9313 325.9313 31323.903 31323.903 1016.9172 1016.9172 Loop time of 29.2281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.214 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.075 | 29.075 | 29.075 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 0.09 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.38 Other | | 0.01644 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134820.0 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 67.410000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255221032864, Press = -2.49622771391426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13446.203 -13446.203 -13530.421 -13530.421 325.9313 325.9313 31323.903 31323.903 1016.9172 1016.9172 30000 -13445.903 -13445.903 -13529.382 -13529.382 323.07254 323.07254 31326.601 31326.601 1017.9239 1017.9239 Loop time of 27.2558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.170 ns/day, 7.571 hours/ns, 36.689 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.128 | 27.128 | 27.128 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.10 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.090074 | 0.090074 | 0.090074 | 0.0 | 0.33 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135168.0 ave 135168 max 135168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135168 Ave neighs/atom = 67.584000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181533407457, Press = -2.11471392979571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13445.903 -13445.903 -13529.382 -13529.382 323.07254 323.07254 31326.601 31326.601 1017.9239 1017.9239 31000 -13443.677 -13443.677 -13530.91 -13530.91 337.60296 337.60296 31337.757 31337.757 7.553119 7.553119 Loop time of 26.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 3.262 ns/day, 7.358 hours/ns, 37.750 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026317 | 0.026317 | 0.026317 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089658 | 0.089658 | 0.089658 | 0.0 | 0.34 Other | | 0.01136 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135146.0 ave 135146 max 135146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135146 Ave neighs/atom = 67.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156722945832, Press = -2.66165555969381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13443.677 -13443.677 -13530.91 -13530.91 337.60296 337.60296 31337.757 31337.757 7.553119 7.553119 32000 -13445.947 -13445.947 -13531.956 -13531.956 332.86435 332.86435 31333.919 31333.919 28.78774 28.78774 Loop time of 26.8628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.216 ns/day, 7.462 hours/ns, 37.226 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.735 | 26.735 | 26.735 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026129 | 0.026129 | 0.026129 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.09055 | 0.09055 | 0.09055 | 0.0 | 0.34 Other | | 0.01142 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134632.0 ave 134632 max 134632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134632 Ave neighs/atom = 67.316000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153035341609, Press = -2.52037153241114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13445.947 -13445.947 -13531.956 -13531.956 332.86435 332.86435 31333.919 31333.919 28.78774 28.78774 33000 -13443.967 -13443.967 -13529.681 -13529.681 331.72007 331.72007 31335.943 31335.943 139.25677 139.25677 Loop time of 26.8847 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.758 | 26.758 | 26.758 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.10 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.089499 | 0.089499 | 0.089499 | 0.0 | 0.33 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134884.0 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 67.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.162550389336, Press = -2.62531991525873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13443.967 -13443.967 -13529.681 -13529.681 331.72007 331.72007 31335.943 31335.943 139.25677 139.25677 34000 -13446.915 -13446.915 -13532.335 -13532.335 330.58488 330.58488 31330.251 31330.251 346.16957 346.16957 Loop time of 27.5637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.135 ns/day, 7.657 hours/ns, 36.280 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.396 | 27.396 | 27.396 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.09 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.47 Other | | 0.01138 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134958.0 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 67.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220150761085, Press = -2.46966755837997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13446.915 -13446.915 -13532.335 -13532.335 330.58488 330.58488 31330.251 31330.251 346.16957 346.16957 35000 -13442.69 -13442.69 -13529.67 -13529.67 336.61892 336.61892 31337.391 31337.391 -38.593595 -38.593595 Loop time of 26.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.250 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.699 | 26.699 | 26.699 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.41 Other | | 0.01135 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134742.0 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 67.371000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.21262787353, Press = -1.93456529370341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13442.69 -13442.69 -13529.67 -13529.67 336.61892 336.61892 31337.391 31337.391 -38.593595 -38.593595 36000 -13441.697 -13441.697 -13528.877 -13528.877 337.39799 337.39799 31347.392 31347.392 -712.45426 -712.45426 Loop time of 26.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 3.221 ns/day, 7.450 hours/ns, 37.285 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.693 | 26.693 | 26.693 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.08941 | 0.08941 | 0.08941 | 0.0 | 0.33 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134888.0 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 67.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.249872304052, Press = -2.29635855201781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13441.697 -13441.697 -13528.877 -13528.877 337.39799 337.39799 31347.392 31347.392 -712.45426 -712.45426 37000 -13446.205 -13446.205 -13532.408 -13532.408 333.61358 333.61358 31343.139 31343.139 -854.19993 -854.19993 Loop time of 27.062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.952 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.935 | 26.935 | 26.935 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089596 | 0.089596 | 0.089596 | 0.0 | 0.33 Other | | 0.01134 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135006.0 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135006 Ave neighs/atom = 67.503000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.303533005213, Press = -3.05320583031871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13446.205 -13446.205 -13532.408 -13532.408 333.61358 333.61358 31343.139 31343.139 -854.19993 -854.19993 38000 -13444.518 -13444.518 -13531.798 -13531.798 337.78376 337.78376 31326.612 31326.612 896.67573 896.67573 Loop time of 26.7191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.234 ns/day, 7.422 hours/ns, 37.426 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.59 | 26.59 | 26.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091713 | 0.091713 | 0.091713 | 0.0 | 0.34 Other | | 0.01142 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134788.0 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 67.394000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.297887104123, Press = -3.26717745380495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13444.518 -13444.518 -13531.798 -13531.798 337.78376 337.78376 31326.612 31326.612 896.67573 896.67573 39000 -13448.22 -13448.22 -13532.972 -13532.972 328.00079 328.00079 31290.471 31290.471 3532.0465 3532.0465 Loop time of 27.0856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.190 ns/day, 7.524 hours/ns, 36.920 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.952 | 26.952 | 26.952 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.10 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.096157 | 0.096157 | 0.096157 | 0.0 | 0.36 Other | | 0.01134 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134888.0 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 67.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.266827298457, Press = -2.1171945390481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13448.22 -13448.22 -13532.972 -13532.972 328.00079 328.00079 31290.471 31290.471 3532.0465 3532.0465 40000 -13442.885 -13442.885 -13530.811 -13530.811 340.28256 340.28256 31326.763 31326.763 757.94595 757.94595 Loop time of 26.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.240 ns/day, 7.408 hours/ns, 37.496 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.541 | 26.541 | 26.541 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090035 | 0.090035 | 0.090035 | 0.0 | 0.34 Other | | 0.01147 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135392.0 ave 135392 max 135392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135392 Ave neighs/atom = 67.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19354676314, Press = -0.226119376062419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13442.885 -13442.885 -13530.811 -13530.811 340.28256 340.28256 31326.763 31326.763 757.94595 757.94595 41000 -13445.874 -13445.874 -13531.33 -13531.33 330.72372 330.72372 31359.334 31359.334 -1905.6926 -1905.6926 Loop time of 27.0036 on 1 procs for 1000 steps with 2000 atoms Performance: 3.200 ns/day, 7.501 hours/ns, 37.032 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.876 | 26.876 | 26.876 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 0.10 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.089546 | 0.089546 | 0.089546 | 0.0 | 0.33 Other | | 0.01132 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135274.0 ave 135274 max 135274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135274 Ave neighs/atom = 67.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.216828088855, Press = -1.37979560741023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13445.874 -13445.874 -13531.33 -13531.33 330.72372 330.72372 31359.334 31359.334 -1905.6926 -1905.6926 42000 -13441.564 -13441.564 -13529.169 -13529.169 339.04095 339.04095 31351.495 31351.495 -886.82403 -886.82403 Loop time of 26.9247 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.141 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.796 | 26.796 | 26.796 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026119 | 0.026119 | 0.026119 | 0.0 | 0.10 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.090751 | 0.090751 | 0.090751 | 0.0 | 0.34 Other | | 0.01179 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134600.0 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 67.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.295203356133, Press = -2.42728128704232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13441.564 -13441.564 -13529.169 -13529.169 339.04095 339.04095 31351.495 31351.495 -886.82403 -886.82403 43000 -13446.453 -13446.453 -13532.744 -13532.744 333.95498 333.95498 31327.626 31327.626 434.32749 434.32749 Loop time of 26.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.238 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.727 | 26.727 | 26.727 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.10 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.09004 | 0.09004 | 0.09004 | 0.0 | 0.34 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134956.0 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 67.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340397495631, Press = -2.26677659971061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13446.453 -13446.453 -13532.744 -13532.744 333.95498 333.95498 31327.626 31327.626 434.32749 434.32749 44000 -13444.757 -13444.757 -13531.733 -13531.733 336.60624 336.60624 31323.187 31323.187 1004.9864 1004.9864 Loop time of 26.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.695 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.10 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.34 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134920.0 ave 134920 max 134920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134920 Ave neighs/atom = 67.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.413776169803, Press = -1.97433952726901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13444.757 -13444.757 -13531.733 -13531.733 336.60624 336.60624 31323.187 31323.187 1004.9864 1004.9864 45000 -13446.503 -13446.503 -13532.156 -13532.156 331.48885 331.48885 31327.203 31327.203 553.81613 553.81613 Loop time of 27.1916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.776 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.064 | 27.064 | 27.064 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.33 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134936.0 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 67.468000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402694153045, Press = -0.997330707943305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13446.503 -13446.503 -13532.156 -13532.156 331.48885 331.48885 31327.203 31327.203 553.81613 553.81613 46000 -13445.742 -13445.742 -13532.225 -13532.225 334.69656 334.69656 31365.594 31365.594 -2595.429 -2595.429 Loop time of 25.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.864 | 25.864 | 25.864 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089597 | 0.089597 | 0.089597 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134960.0 ave 134960 max 134960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134960 Ave neighs/atom = 67.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415168981837, Press = -1.32941178448067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13445.742 -13445.742 -13532.225 -13532.225 334.69656 334.69656 31365.594 31365.594 -2595.429 -2595.429 47000 -13444.956 -13444.956 -13531.185 -13531.185 333.7152 333.7152 31367.418 31367.418 -2680.5774 -2680.5774 Loop time of 25.597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.375 ns/day, 7.110 hours/ns, 39.067 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.471 | 25.471 | 25.471 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.088622 | 0.088622 | 0.088622 | 0.0 | 0.35 Other | | 0.01122 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134476.0 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 67.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324434912522, Press = -2.51553916025168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13444.956 -13444.956 -13531.185 -13531.185 333.7152 333.7152 31367.418 31367.418 -2680.5774 -2680.5774 48000 -13447.3 -13447.3 -13532.853 -13532.853 331.10108 331.10108 31323.072 31323.072 907.3539 907.3539 Loop time of 25.6352 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.121 hours/ns, 39.009 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.509 | 25.509 | 25.509 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 0.10 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.088784 | 0.088784 | 0.088784 | 0.0 | 0.35 Other | | 0.01127 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134728.0 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134728 Ave neighs/atom = 67.364000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.316762910523, Press = -2.80640267347517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13447.3 -13447.3 -13532.853 -13532.853 331.10108 331.10108 31323.072 31323.072 907.3539 907.3539 49000 -13442.264 -13442.264 -13529.244 -13529.244 336.62004 336.62004 31288.096 31288.096 4229.7877 4229.7877 Loop time of 25.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 3.338 ns/day, 7.189 hours/ns, 38.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.755 | 25.755 | 25.755 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089203 | 0.089203 | 0.089203 | 0.0 | 0.34 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135032.0 ave 135032 max 135032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135032 Ave neighs/atom = 67.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.378148939284, Press = -1.08020266498857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13442.264 -13442.264 -13529.244 -13529.244 336.62004 336.62004 31288.096 31288.096 4229.7877 4229.7877 50000 -13445.373 -13445.373 -13531.961 -13531.961 335.10473 335.10473 31332.082 31332.082 264.23835 264.23835 Loop time of 26.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.406 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.10 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.092012 | 0.092012 | 0.092012 | 0.0 | 0.35 Other | | 0.01136 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135540.0 ave 135540 max 135540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135540 Ave neighs/atom = 67.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397200582318, Press = 0.552883343899849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13445.373 -13445.373 -13531.961 -13531.961 335.10473 335.10473 31332.082 31332.082 264.23835 264.23835 51000 -13445.256 -13445.256 -13532.611 -13532.611 338.07233 338.07233 31356.08 31356.08 -1844.6716 -1844.6716 Loop time of 26.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.318 ns/day, 7.234 hours/ns, 38.399 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.916 | 25.916 | 25.916 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 0.10 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.088972 | 0.088972 | 0.088972 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134818.0 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 67.409000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422375949311, Press = -1.26707951733949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13445.256 -13445.256 -13532.611 -13532.611 338.07233 338.07233 31356.08 31356.08 -1844.6716 -1844.6716 52000 -13449.921 -13449.921 -13531.905 -13531.905 317.28476 317.28476 31341.309 31341.309 -650.8568 -650.8568 Loop time of 25.925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.573 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.798 | 25.798 | 25.798 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025828 | 0.025828 | 0.025828 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.089557 | 0.089557 | 0.089557 | 0.0 | 0.35 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134520.0 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 67.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367742849083, Press = -2.03835078073957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13449.921 -13449.921 -13531.905 -13531.905 317.28476 317.28476 31341.309 31341.309 -650.8568 -650.8568 53000 -13444.469 -13444.469 -13529.174 -13529.174 327.81578 327.81578 31318.5 31318.5 1702.8111 1702.8111 Loop time of 25.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.757 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.675 | 25.675 | 25.675 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.089041 | 0.089041 | 0.089041 | 0.0 | 0.35 Other | | 0.01142 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134778.0 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 67.389000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337394505211, Press = -2.12351078475518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13444.469 -13444.469 -13529.174 -13529.174 327.81578 327.81578 31318.5 31318.5 1702.8111 1702.8111 54000 -13448.351 -13448.351 -13534.027 -13534.027 331.57659 331.57659 31286.728 31286.728 3560.2408 3560.2408 Loop time of 26.0729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.314 ns/day, 7.242 hours/ns, 38.354 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.943 | 25.943 | 25.943 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 0.10 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.092277 | 0.092277 | 0.092277 | 0.0 | 0.35 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135190.0 ave 135190 max 135190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135190 Ave neighs/atom = 67.595000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.335566716297, Press = -0.882458921605904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13448.351 -13448.351 -13534.027 -13534.027 331.57659 331.57659 31286.728 31286.728 3560.2408 3560.2408 55000 -13444.223 -13444.223 -13531.485 -13531.485 337.71014 337.71014 31337.131 31337.131 -318.1748 -318.1748 Loop time of 26.2191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.091 | 26.091 | 26.091 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 0.10 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.34 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135356.0 ave 135356 max 135356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135356 Ave neighs/atom = 67.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324577229129, Press = 0.683501758017832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13444.223 -13444.223 -13531.485 -13531.485 337.71014 337.71014 31337.131 31337.131 -318.1748 -318.1748 56000 -13445.123 -13445.123 -13532.87 -13532.87 339.59079 339.59079 31361.1 31361.1 -2498.0925 -2498.0925 Loop time of 26.1617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.267 hours/ns, 38.224 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.035 | 26.035 | 26.035 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089566 | 0.089566 | 0.089566 | 0.0 | 0.34 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135006.0 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135006 Ave neighs/atom = 67.503000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381313599533, Press = -1.16774219690007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13445.123 -13445.123 -13532.87 -13532.87 339.59079 339.59079 31361.1 31361.1 -2498.0925 -2498.0925 57000 -13443.677 -13443.677 -13531.497 -13531.497 339.87449 339.87449 31347.042 31347.042 -913.30409 -913.30409 Loop time of 25.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.512 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.837 | 25.837 | 25.837 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.091711 | 0.091711 | 0.091711 | 0.0 | 0.35 Other | | 0.01131 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134766.0 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 67.383000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376015263881, Press = -1.77327939418321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13443.677 -13443.677 -13531.497 -13531.497 339.87449 339.87449 31347.042 31347.042 -913.30409 -913.30409 58000 -13444.618 -13444.618 -13530.517 -13530.517 332.44055 332.44055 31316.84 31316.84 1578.8268 1578.8268 Loop time of 25.975 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.499 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.848 | 25.848 | 25.848 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.10 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.089592 | 0.089592 | 0.089592 | 0.0 | 0.34 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134742.0 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 67.371000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.438012412175, Press = -1.86455592977006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13444.618 -13444.618 -13530.517 -13530.517 332.44055 332.44055 31316.84 31316.84 1578.8268 1578.8268 59000 -13443.707 -13443.707 -13529.948 -13529.948 333.76074 333.76074 31300.072 31300.072 3099.317 3099.317 Loop time of 26.1549 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.265 hours/ns, 38.234 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.027 | 26.027 | 26.027 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090193 | 0.090193 | 0.090193 | 0.0 | 0.34 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135270.0 ave 135270 max 135270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135270 Ave neighs/atom = 67.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418036900507, Press = -0.874303736400772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13443.707 -13443.707 -13529.948 -13529.948 333.76074 333.76074 31300.072 31300.072 3099.317 3099.317 60000 -13449.092 -13449.092 -13533.456 -13533.456 326.49511 326.49511 31330.383 31330.383 139.43074 139.43074 Loop time of 25.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.341 ns/day, 7.183 hours/ns, 38.670 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.733 | 25.733 | 25.733 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089081 | 0.089081 | 0.089081 | 0.0 | 0.34 Other | | 0.0112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135528.0 ave 135528 max 135528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135528 Ave neighs/atom = 67.764000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.370539113972, Press = 0.512735489527113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13449.092 -13449.092 -13533.456 -13533.456 326.49511 326.49511 31330.383 31330.383 139.43074 139.43074 61000 -13444.758 -13444.758 -13531.338 -13531.338 335.07624 335.07624 31380.469 31380.469 -3863.1869 -3863.1869 Loop time of 26.0464 on 1 procs for 1000 steps with 2000 atoms Performance: 3.317 ns/day, 7.235 hours/ns, 38.393 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.92 | 25.92 | 25.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.10 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.089423 | 0.089423 | 0.089423 | 0.0 | 0.34 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134548.0 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 67.274000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.318709636513, Press = -1.00635682154054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13444.758 -13444.758 -13531.338 -13531.338 335.07624 335.07624 31380.469 31380.469 -3863.1869 -3863.1869 62000 -13447.504 -13447.504 -13533.122 -13533.122 331.35134 331.35134 31347.092 31347.092 -1339.4303 -1339.4303 Loop time of 26.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.056 | 26.056 | 26.056 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.089944 | 0.089944 | 0.089944 | 0.0 | 0.34 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134552.0 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 67.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296558077271, Press = -1.67896751270018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13447.504 -13447.504 -13533.122 -13533.122 331.35134 331.35134 31347.092 31347.092 -1339.4303 -1339.4303 63000 -13443.522 -13443.522 -13531.3 -13531.3 339.71249 339.71249 31328.652 31328.652 646.91252 646.91252 Loop time of 25.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.335 ns/day, 7.196 hours/ns, 38.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.775 | 25.775 | 25.775 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.093404 | 0.093404 | 0.093404 | 0.0 | 0.36 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134714.0 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 67.357000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.30677579333, Press = -1.57663516023134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13443.522 -13443.522 -13531.3 -13531.3 339.71249 339.71249 31328.652 31328.652 646.91252 646.91252 64000 -13445.553 -13445.553 -13533.57 -13533.57 340.63533 340.63533 31313.842 31313.842 1747.6636 1747.6636 Loop time of 25.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.849 | 25.849 | 25.849 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.10 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.089261 | 0.089261 | 0.089261 | 0.0 | 0.34 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135090.0 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135090 Ave neighs/atom = 67.545000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29545272394, Press = -0.788680212248057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13445.553 -13445.553 -13533.57 -13533.57 340.63533 340.63533 31313.842 31313.842 1747.6636 1747.6636 65000 -13442.444 -13442.444 -13530.465 -13530.465 340.65201 340.65201 31342.376 31342.376 -229.37584 -229.37584 Loop time of 26.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 3.303 ns/day, 7.267 hours/ns, 38.226 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.031 | 26.031 | 26.031 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09109 | 0.09109 | 0.09109 | 0.0 | 0.35 Other | | 0.01144 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134952.0 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 67.476000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31335.2852370924 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0