# 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_380272712420_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 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 2951.4166 2951.4166 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81896 -742.81896 Loop time of 65.3113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.142 hours/ns, 15.311 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.171 | 65.171 | 65.171 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040503 | 0.040503 | 0.040503 | 0.0 | 0.06 Output | 7.33e-05 | 7.33e-05 | 7.33e-05 | 0.0 | 0.00 Modify | 0.08677 | 0.08677 | 0.08677 | 0.0 | 0.13 Other | | 0.01244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13444.991 -13444.991 -13540.897 -13540.897 371.16625 371.16625 31332.638 31332.638 -742.81896 -742.81896 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97724 -337.97724 Loop time of 65.2395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.122 hours/ns, 15.328 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.086 | 65.086 | 65.086 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033678 | 0.033678 | 0.033678 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.16 Other | | 0.01226 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112.0 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13444.169 -13444.169 -13528.094 -13528.094 324.79657 324.79657 31347.529 31347.529 -337.97724 -337.97724 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 Loop time of 64.7371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.983 hours/ns, 15.447 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.603 | 64.603 | 64.603 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03452 | 0.03452 | 0.03452 | 0.0 | 0.05 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.087285 | 0.087285 | 0.087285 | 0.0 | 0.13 Other | | 0.01228 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168.0 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13447.557 -13447.557 -13531.478 -13531.478 324.78104 324.78104 31331.627 31331.627 389.52342 389.52342 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 Loop time of 66.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.305 ns/day, 18.388 hours/ns, 15.107 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.041 | 66.041 | 66.041 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033963 | 0.033963 | 0.033963 | 0.0 | 0.05 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.16 Other | | 0.01207 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272152.0 ave 272152 max 272152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272152 Ave neighs/atom = 136.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13442.6 -13442.6 -13536.528 -13536.528 363.51334 363.51334 31298.596 31298.596 2763.1684 2763.1684 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 Loop time of 64.214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.346 ns/day, 17.837 hours/ns, 15.573 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.067 | 64.067 | 64.067 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.16 Other | | 0.01211 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272120.0 ave 272120 max 272120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272120 Ave neighs/atom = 136.06000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.257473741368, Press = -225.196669200294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13447.32 -13447.32 -13533.967 -13533.967 335.33108 335.33108 31295.136 31295.136 3087.3907 3087.3907 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 Loop time of 68.7858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.107 hours/ns, 14.538 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.643 | 68.643 | 68.643 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0347 | 0.0347 | 0.0347 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.095846 | 0.095846 | 0.095846 | 0.0 | 0.14 Other | | 0.01205 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136.0 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.549735111242, Press = -38.1335418664362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13442.951 -13442.951 -13527.799 -13527.799 328.37027 328.37027 31343.008 31343.008 -283.08349 -283.08349 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74774 -812.74774 Loop time of 65.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.330 hours/ns, 15.154 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.847 | 65.847 | 65.847 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.091889 | 0.091889 | 0.091889 | 0.0 | 0.14 Other | | 0.01428 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272230.0 ave 272230 max 272230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272230 Ave neighs/atom = 136.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.6021165342, Press = -35.7099854510573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13446.343 -13446.343 -13533.061 -13533.061 335.60798 335.60798 31344.311 31344.311 -812.74774 -812.74774 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736895 -63.736895 Loop time of 66.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.294 ns/day, 18.542 hours/ns, 14.981 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.612 | 66.612 | 66.612 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034006 | 0.034006 | 0.034006 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092139 | 0.092139 | 0.092139 | 0.0 | 0.14 Other | | 0.01211 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124.0 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.554265758961, Press = -32.0894047564199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13442.979 -13442.979 -13532.461 -13532.461 346.30535 346.30535 31336.043 31336.043 -63.736895 -63.736895 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 Loop time of 64.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.336 ns/day, 17.961 hours/ns, 15.466 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.501 | 64.501 | 64.501 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053763 | 0.053763 | 0.053763 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.092002 | 0.092002 | 0.092002 | 0.0 | 0.14 Other | | 0.01201 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146.0 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.934087273535, Press = -22.5793772126692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97024 346.97024 31309.456 31309.456 2016.1285 2016.1285 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4027 4192.4027 Loop time of 64.3865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.885 hours/ns, 15.531 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.25 | 64.25 | 64.25 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090834 | 0.090834 | 0.090834 | 0.0 | 0.14 Other | | 0.01201 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272194.0 ave 272194 max 272194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272194 Ave neighs/atom = 136.09700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276515530021, Press = 5.08468693148617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.61171 334.61171 31277.901 31277.901 4192.4027 4192.4027 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18962 340.18962 31365.864 31365.864 -2618.9756 -2618.9756 Loop time of 63.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.682 hours/ns, 15.710 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.497 | 63.497 | 63.497 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054312 | 0.054312 | 0.054312 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091129 | 0.091129 | 0.091129 | 0.0 | 0.14 Other | | 0.01208 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148.0 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 136.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.982127809701, Press = 3.29673362969078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13443.973 -13443.973 -13531.875 -13531.875 340.18962 340.18962 31365.864 31365.864 -2618.9756 -2618.9756 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08398 328.08398 31356.359 31356.359 -1842.7744 -1842.7744 Loop time of 66.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.299 ns/day, 18.477 hours/ns, 15.034 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.319 | 66.319 | 66.319 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039616 | 0.039616 | 0.039616 | 0.0 | 0.06 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 0.22 Other | | 0.01209 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272130.0 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 136.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692422955533, Press = -10.10352260584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13447.222 -13447.222 -13531.996 -13531.996 328.08398 328.08398 31356.359 31356.359 -1842.7744 -1842.7744 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.95372 -301.95372 Loop time of 66.7415 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.539 hours/ns, 14.983 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.602 | 66.602 | 66.602 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.091105 | 0.091105 | 0.091105 | 0.0 | 0.14 Other | | 0.01216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168.0 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769359200119, Press = -10.7771300614873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13857 329.13857 31335.015 31335.015 -301.95372 -301.95372 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2192 1777.2192 Loop time of 65.0418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.067 hours/ns, 15.375 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.884 | 64.884 | 64.884 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054035 | 0.054035 | 0.054035 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.091663 | 0.091663 | 0.091663 | 0.0 | 0.14 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184.0 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 136.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132533865647, Press = -8.33839619416964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.93979 337.93979 31319.87 31319.87 1777.2192 1777.2192 15000 -13445.155 -13445.155 -13532.297 -13532.297 337.25221 337.25221 31306.02 31306.02 2377.112 2377.112 Loop time of 61.9608 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.211 hours/ns, 16.139 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.823 | 61.823 | 61.823 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033919 | 0.033919 | 0.033919 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.091715 | 0.091715 | 0.091715 | 0.0 | 0.15 Other | | 0.01222 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215644391661, Press = -1.56100782339845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13445.155 -13445.155 -13532.297 -13532.297 337.25221 337.25221 31306.02 31306.02 2377.112 2377.112 16000 -13446.937 -13446.937 -13532.482 -13532.482 331.0688 331.0688 31357.908 31357.908 -1974.093 -1974.093 Loop time of 60.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.931 hours/ns, 16.407 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.811 | 60.811 | 60.811 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03436 | 0.03436 | 0.03436 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.092835 | 0.092835 | 0.092835 | 0.0 | 0.15 Other | | 0.01215 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 136.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204173580348, Press = 0.302874974734145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.937 -13446.937 -13532.482 -13532.482 331.0688 331.0688 31357.908 31357.908 -1974.093 -1974.093 17000 -13443.499 -13443.499 -13529.321 -13529.321 332.14278 332.14278 31371.969 31371.969 -2805.2712 -2805.2712 Loop time of 61.0687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.964 hours/ns, 16.375 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.931 | 60.931 | 60.931 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091516 | 0.091516 | 0.091516 | 0.0 | 0.15 Other | | 0.0123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272152.0 ave 272152 max 272152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272152 Ave neighs/atom = 136.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942186419208, Press = -6.04713346831032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13443.499 -13443.499 -13529.321 -13529.321 332.14278 332.14278 31371.969 31371.969 -2805.2712 -2805.2712 18000 -13446.71 -13446.71 -13533.186 -13533.186 334.67452 334.67452 31337.935 31337.935 -501.83894 -501.83894 Loop time of 60.679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.855 hours/ns, 16.480 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.522 | 60.522 | 60.522 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.091088 | 0.091088 | 0.091088 | 0.0 | 0.15 Other | | 0.02695 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124.0 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.983720982221, Press = -6.28067839083446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13446.71 -13446.71 -13533.186 -13533.186 334.67452 334.67452 31337.935 31337.935 -501.83894 -501.83894 19000 -13443.666 -13443.666 -13531.524 -13531.524 340.02065 340.02065 31328.695 31328.695 742.92284 742.92284 Loop time of 62.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.356 hours/ns, 16.004 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.344 | 62.344 | 62.344 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03437 | 0.03437 | 0.03437 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.092322 | 0.092322 | 0.092322 | 0.0 | 0.15 Other | | 0.01213 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272142.0 ave 272142 max 272142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272142 Ave neighs/atom = 136.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.167892349647, Press = -4.29118681189208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13443.666 -13443.666 -13531.524 -13531.524 340.02065 340.02065 31328.695 31328.695 742.92284 742.92284 20000 -13445.746 -13445.746 -13531.534 -13531.534 332.0109 332.0109 31323.722 31323.722 1020.2023 1020.2023 Loop time of 60.2972 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.749 hours/ns, 16.585 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.16 | 60.16 | 60.16 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.091212 | 0.091212 | 0.091212 | 0.0 | 0.15 Other | | 0.01207 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150.0 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361906802783, Press = -2.32122735601609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13445.746 -13445.746 -13531.534 -13531.534 332.0109 332.0109 31323.722 31323.722 1020.2023 1020.2023 21000 -13442.846 -13442.846 -13529.303 -13529.303 334.59849 334.59849 31355.201 31355.201 -1402.7765 -1402.7765 Loop time of 61.9805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.217 hours/ns, 16.134 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.819 | 61.819 | 61.819 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.18 Other | | 0.0121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 136.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.383433376174, Press = -1.60698438728313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13442.846 -13442.846 -13529.303 -13529.303 334.59849 334.59849 31355.201 31355.201 -1402.7765 -1402.7765 22000 -13447.201 -13447.201 -13532.525 -13532.525 330.2145 330.2145 31367.632 31367.632 -2901.0745 -2901.0745 Loop time of 61.696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.138 hours/ns, 16.209 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.558 | 61.558 | 61.558 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03385 | 0.03385 | 0.03385 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.091747 | 0.091747 | 0.091747 | 0.0 | 0.15 Other | | 0.01202 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150.0 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.231072038986, Press = -5.45510477924486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13447.201 -13447.201 -13532.525 -13532.525 330.2145 330.2145 31367.632 31367.632 -2901.0745 -2901.0745 23000 -13443.272 -13443.272 -13533.064 -13533.064 347.50755 347.50755 31335.605 31335.605 -24.960999 -24.960999 Loop time of 59.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.572 hours/ns, 16.762 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.514 | 59.514 | 59.514 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.097743 | 0.097743 | 0.097743 | 0.0 | 0.16 Other | | 0.01216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272116.0 ave 272116 max 272116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272116 Ave neighs/atom = 136.05800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156335706005, Press = -6.82554918647026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13443.272 -13443.272 -13533.064 -13533.064 347.50755 347.50755 31335.605 31335.605 -24.960999 -24.960999 24000 -13445.214 -13445.214 -13531.388 -13531.388 333.50471 333.50471 31297.93 31297.93 3284.25 3284.25 Loop time of 61.4216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.407 ns/day, 17.062 hours/ns, 16.281 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.284 | 61.284 | 61.284 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033875 | 0.033875 | 0.033875 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.091648 | 0.091648 | 0.091648 | 0.0 | 0.15 Other | | 0.01211 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272122.0 ave 272122 max 272122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272122 Ave neighs/atom = 136.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.155123939089, Press = -3.48865546071104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13445.214 -13445.214 -13531.388 -13531.388 333.50471 333.50471 31297.93 31297.93 3284.25 3284.25 25000 -13446.869 -13446.869 -13532.846 -13532.846 332.73971 332.73971 31310.267 31310.267 2004.1112 2004.1112 Loop time of 62.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.357 hours/ns, 16.003 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.347 | 62.347 | 62.347 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.091806 | 0.091806 | 0.091806 | 0.0 | 0.15 Other | | 0.01202 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 136.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.317632511584, Press = -0.516417393601241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13446.869 -13446.869 -13532.846 -13532.846 332.73971 332.73971 31310.267 31310.267 2004.1112 2004.1112 26000 -13442.776 -13442.776 -13530.264 -13530.264 338.58778 338.58778 31355.91 31355.91 -1481.9931 -1481.9931 Loop time of 62.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.379 hours/ns, 15.984 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.426 | 62.426 | 62.426 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034066 | 0.034066 | 0.034066 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.091732 | 0.091732 | 0.091732 | 0.0 | 0.15 Other | | 0.01208 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272152.0 ave 272152 max 272152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272152 Ave neighs/atom = 136.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.343268509837, Press = -1.25947306487056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13442.776 -13442.776 -13530.264 -13530.264 338.58778 338.58778 31355.91 31355.91 -1481.9931 -1481.9931 27000 -13445.721 -13445.721 -13530.985 -13530.985 329.97946 329.97946 31352.979 31352.979 -1351.6554 -1351.6554 Loop time of 62.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.388 ns/day, 17.292 hours/ns, 16.064 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.112 | 62.112 | 62.112 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033994 | 0.033994 | 0.033994 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091207 | 0.091207 | 0.091207 | 0.0 | 0.15 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272170.0 ave 272170 max 272170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272170 Ave neighs/atom = 136.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25030176034, Press = -3.85021933289309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13445.721 -13445.721 -13530.985 -13530.985 329.97946 329.97946 31352.979 31352.979 -1351.6554 -1351.6554 28000 -13446.606 -13446.606 -13533.251 -13533.251 335.3235 335.3235 31332.282 31332.282 135.29236 135.29236 Loop time of 61.6676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.401 ns/day, 17.130 hours/ns, 16.216 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.486 | 61.486 | 61.486 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.21 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272182.0 ave 272182 max 272182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272182 Ave neighs/atom = 136.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.181553882661, Press = -3.5859618579765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13446.606 -13446.606 -13533.251 -13533.251 335.3235 335.3235 31332.282 31332.282 135.29236 135.29236 29000 -13444.707 -13444.707 -13529.643 -13529.643 328.7114 328.7114 31327.101 31327.101 879.35065 879.35065 Loop time of 60.9257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.924 hours/ns, 16.413 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.768 | 60.768 | 60.768 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091519 | 0.091519 | 0.091519 | 0.0 | 0.15 Other | | 0.0321 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272114.0 ave 272114 max 272114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272114 Ave neighs/atom = 136.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061169300457, Press = -2.50937519996662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13444.707 -13444.707 -13529.643 -13529.643 328.7114 328.7114 31327.101 31327.101 879.35065 879.35065 30000 -13449.069 -13449.069 -13531.21 -13531.21 317.89663 317.89663 31323.324 31323.324 1000.2545 1000.2545 Loop time of 60.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.904 hours/ns, 16.432 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.714 | 60.714 | 60.714 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.095231 | 0.095231 | 0.095231 | 0.0 | 0.16 Other | | 0.01234 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272138.0 ave 272138 max 272138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272138 Ave neighs/atom = 136.06900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.006219949579, Press = -2.19218106203359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13449.069 -13449.069 -13531.21 -13531.21 317.89663 317.89663 31323.324 31323.324 1000.2545 1000.2545 31000 -13444.316 -13444.316 -13531.224 -13531.224 336.34279 336.34279 31336.342 31336.342 83.703082 83.703082 Loop time of 60.6263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.841 hours/ns, 16.495 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.454 | 60.454 | 60.454 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053725 | 0.053725 | 0.053725 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.18 Other | | 0.012 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272122.0 ave 272122 max 272122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272122 Ave neighs/atom = 136.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915881827113, Press = -2.71291174929482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13444.316 -13444.316 -13531.224 -13531.224 336.34279 336.34279 31336.342 31336.342 83.703082 83.703082 32000 -13443.745 -13443.745 -13530.835 -13530.835 337.0478 337.0478 31336.311 31336.311 34.180289 34.180289 Loop time of 62.08 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.244 hours/ns, 16.108 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.934 | 61.934 | 61.934 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033848 | 0.033848 | 0.033848 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.099607 | 0.099607 | 0.099607 | 0.0 | 0.16 Other | | 0.01199 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 136.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864478755622, Press = -2.47205333256853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13443.745 -13443.745 -13530.835 -13530.835 337.0478 337.0478 31336.311 31336.311 34.180289 34.180289 33000 -13446.32 -13446.32 -13530.953 -13530.953 327.53989 327.53989 31333.833 31333.833 97.726695 97.726695 Loop time of 61.6704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.532 | 61.532 | 61.532 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.092202 | 0.092202 | 0.092202 | 0.0 | 0.15 Other | | 0.0121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272152.0 ave 272152 max 272152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272152 Ave neighs/atom = 136.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948850294547, Press = -2.6818297652383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13446.32 -13446.32 -13530.953 -13530.953 327.53989 327.53989 31333.833 31333.833 97.726695 97.726695 34000 -13441.413 -13441.413 -13529.189 -13529.189 339.70348 339.70348 31337.948 31337.948 252.91138 252.91138 Loop time of 60.6168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.425 ns/day, 16.838 hours/ns, 16.497 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.454 | 60.454 | 60.454 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.18 Other | | 0.01211 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.051345336281, Press = -2.50578257342912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13441.413 -13441.413 -13529.189 -13529.189 339.70348 339.70348 31337.948 31337.948 252.91138 252.91138 35000 -13445.752 -13445.752 -13531.235 -13531.235 330.82763 330.82763 31333.651 31333.651 10.479244 10.479244 Loop time of 60.9866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.417 ns/day, 16.941 hours/ns, 16.397 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.849 | 60.849 | 60.849 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033916 | 0.033916 | 0.033916 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.091548 | 0.091548 | 0.091548 | 0.0 | 0.15 Other | | 0.01197 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272174.0 ave 272174 max 272174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272174 Ave neighs/atom = 136.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091795845739, Press = -2.01952380129687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13445.752 -13445.752 -13531.235 -13531.235 330.82763 330.82763 31333.651 31333.651 10.479244 10.479244 36000 -13443.399 -13443.399 -13529.677 -13529.677 333.90396 333.90396 31341.926 31341.926 -396.18107 -396.18107 Loop time of 62.4735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.354 hours/ns, 16.007 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.329 | 62.329 | 62.329 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.098298 | 0.098298 | 0.098298 | 0.0 | 0.16 Other | | 0.0122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16956484581, Press = -2.37461370820531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13443.399 -13443.399 -13529.677 -13529.677 333.90396 333.90396 31341.926 31341.926 -396.18107 -396.18107 37000 -13446.836 -13446.836 -13532.877 -13532.877 332.98669 332.98669 31338.088 31338.088 -510.46683 -510.46683 Loop time of 58.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.482 ns/day, 16.198 hours/ns, 17.149 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.162 | 58.162 | 58.162 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04797 | 0.04797 | 0.04797 | 0.0 | 0.08 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.091322 | 0.091322 | 0.091322 | 0.0 | 0.16 Other | | 0.01188 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.194809556949, Press = -2.69684306338722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13446.836 -13446.836 -13532.877 -13532.877 332.98669 332.98669 31338.088 31338.088 -510.46683 -510.46683 38000 -13448.63 -13448.63 -13533.839 -13533.839 329.76937 329.76937 31327.913 31327.913 416.59754 416.59754 Loop time of 57.7303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.036 hours/ns, 17.322 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.594 | 57.594 | 57.594 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090796 | 0.090796 | 0.090796 | 0.0 | 0.16 Other | | 0.01197 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112.0 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238027593947, Press = -2.89717292608568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13448.63 -13448.63 -13533.839 -13533.839 329.76937 329.76937 31327.913 31327.913 416.59754 416.59754 39000 -13448.315 -13448.315 -13533.266 -13533.266 328.76748 328.76748 31302.238 31302.238 2507.3181 2507.3181 Loop time of 57.8478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.494 ns/day, 16.069 hours/ns, 17.287 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.708 | 57.708 | 57.708 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033901 | 0.033901 | 0.033901 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.093728 | 0.093728 | 0.093728 | 0.0 | 0.16 Other | | 0.01192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272114.0 ave 272114 max 272114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272114 Ave neighs/atom = 136.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.200826538823, Press = -2.48630563043498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13448.315 -13448.315 -13533.266 -13533.266 328.76748 328.76748 31302.238 31302.238 2507.3181 2507.3181 40000 -13440.81 -13440.81 -13529.963 -13529.963 345.02939 345.02939 31319.95 31319.95 1480.2415 1480.2415 Loop time of 56.2941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.535 ns/day, 15.637 hours/ns, 17.764 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.158 | 56.158 | 56.158 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033776 | 0.033776 | 0.033776 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.090481 | 0.090481 | 0.090481 | 0.0 | 0.16 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136.0 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215227576273, Press = -0.446116712231695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13440.81 -13440.81 -13529.963 -13529.963 345.02939 345.02939 31319.95 31319.95 1480.2415 1480.2415 41000 -13446.418 -13446.418 -13531.412 -13531.412 328.93745 328.93745 31367.874 31367.874 -2639.8378 -2639.8378 Loop time of 55.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.483 hours/ns, 17.941 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.604 | 55.604 | 55.604 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.089894 | 0.089894 | 0.089894 | 0.0 | 0.16 Other | | 0.01178 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272170.0 ave 272170 max 272170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272170 Ave neighs/atom = 136.08500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.260284033256, Press = -0.688150970027962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13446.418 -13446.418 -13531.412 -13531.412 328.93745 328.93745 31367.874 31367.874 -2639.8378 -2639.8378 42000 -13451.023 -13451.023 -13534.256 -13534.256 322.12215 322.12215 31346.172 31346.172 -1319.4434 -1319.4434 Loop time of 55.59 on 1 procs for 1000 steps with 2000 atoms Performance: 1.554 ns/day, 15.442 hours/ns, 17.989 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.453 | 55.453 | 55.453 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090369 | 0.090369 | 0.090369 | 0.0 | 0.16 Other | | 0.01299 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150.0 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.240522710268, Press = -2.47742153084669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13451.023 -13451.023 -13534.256 -13534.256 322.12215 322.12215 31346.172 31346.172 -1319.4434 -1319.4434 43000 -13444.41 -13444.41 -13531.352 -13531.352 336.47179 336.47179 31333.58 31333.58 157.60957 157.60957 Loop time of 55.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.942 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.601 | 55.601 | 55.601 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033387 | 0.033387 | 0.033387 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090406 | 0.090406 | 0.090406 | 0.0 | 0.16 Other | | 0.01183 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272120.0 ave 272120 max 272120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272120 Ave neighs/atom = 136.06000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16319968909, Press = -2.28915649078846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13444.41 -13444.41 -13531.352 -13531.352 336.47179 336.47179 31333.58 31333.58 157.60957 157.60957 44000 -13446.624 -13446.624 -13532.59 -13532.59 332.69455 332.69455 31326.441 31326.441 596.51157 596.51157 Loop time of 55.6814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.467 hours/ns, 17.959 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.546 | 55.546 | 55.546 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 0.06 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.09027 | 0.09027 | 0.09027 | 0.0 | 0.16 Other | | 0.0119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272128.0 ave 272128 max 272128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272128 Ave neighs/atom = 136.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.15126407973, Press = -2.07818065864266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13446.624 -13446.624 -13532.59 -13532.59 332.69455 332.69455 31326.441 31326.441 596.51157 596.51157 45000 -13442.091 -13442.091 -13529.688 -13529.688 339.00856 339.00856 31329.077 31329.077 831.16267 831.16267 Loop time of 55.7363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.942 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.6 | 55.6 | 55.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03367 | 0.03367 | 0.03367 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.090266 | 0.090266 | 0.090266 | 0.0 | 0.16 Other | | 0.01208 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272106.0 ave 272106 max 272106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272106 Ave neighs/atom = 136.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220482625306, Press = -1.50063956413609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13442.091 -13442.091 -13529.688 -13529.688 339.00856 339.00856 31329.077 31329.077 831.16267 831.16267 46000 -13446.59 -13446.59 -13532.739 -13532.739 333.40646 333.40646 31348.28 31348.28 -1242.7394 -1242.7394 Loop time of 53.6417 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.900 hours/ns, 18.642 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.509 | 53.509 | 53.509 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032682 | 0.032682 | 0.032682 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.0884 | 0.0884 | 0.0884 | 0.0 | 0.16 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276154681413, Press = -1.03406880647162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13446.59 -13446.59 -13532.739 -13532.739 333.40646 333.40646 31348.28 31348.28 -1242.7394 -1242.7394 47000 -13440.285 -13440.285 -13528.727 -13528.727 342.28202 342.28202 31377.004 31377.004 -3025.7704 -3025.7704 Loop time of 53.2959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.804 hours/ns, 18.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.162 | 53.162 | 53.162 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032544 | 0.032544 | 0.032544 | 0.0 | 0.06 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.09028 | 0.09028 | 0.09028 | 0.0 | 0.17 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.330450887328, Press = -1.98921465592514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13440.285 -13440.285 -13528.727 -13528.727 342.28202 342.28202 31377.004 31377.004 -3025.7704 -3025.7704 48000 -13444.47 -13444.47 -13530.505 -13530.505 332.96269 332.96269 31343.268 31343.268 -398.43978 -398.43978 Loop time of 53.913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.976 hours/ns, 18.548 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.779 | 53.779 | 53.779 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 0.06 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.089348 | 0.089348 | 0.089348 | 0.0 | 0.17 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272174.0 ave 272174 max 272174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272174 Ave neighs/atom = 136.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.324657940846, Press = -3.08942247464899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13444.47 -13444.47 -13530.505 -13530.505 332.96269 332.96269 31343.268 31343.268 -398.43978 -398.43978 49000 -13446.049 -13446.049 -13531.152 -13531.152 329.35843 329.35843 31285.614 31285.614 4166.1032 4166.1032 Loop time of 53.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.899 hours/ns, 18.644 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.504 | 53.504 | 53.504 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.088459 | 0.088459 | 0.088459 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146.0 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326121360797, Press = -2.23654744236771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13446.049 -13446.049 -13531.152 -13531.152 329.35843 329.35843 31285.614 31285.614 4166.1032 4166.1032 50000 -13444.881 -13444.881 -13531.714 -13531.714 336.05289 336.05289 31298.945 31298.945 3156.7962 3156.7962 Loop time of 53.5605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.613 ns/day, 14.878 hours/ns, 18.670 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.428 | 53.428 | 53.428 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.088404 | 0.088404 | 0.088404 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272158.0 ave 272158 max 272158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272158 Ave neighs/atom = 136.07900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.262760849996, Press = 0.508433671713435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13444.881 -13444.881 -13531.714 -13531.714 336.05289 336.05289 31298.945 31298.945 3156.7962 3156.7962 51000 -13445.907 -13445.907 -13532.989 -13532.989 337.01487 337.01487 31346.472 31346.472 -1059.4644 -1059.4644 Loop time of 53.6435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.901 hours/ns, 18.642 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.51 | 53.51 | 53.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032937 | 0.032937 | 0.032937 | 0.0 | 0.06 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.088796 | 0.088796 | 0.088796 | 0.0 | 0.17 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272132.0 ave 272132 max 272132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272132 Ave neighs/atom = 136.06600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225030330298, Press = -0.946531604394951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13445.907 -13445.907 -13532.989 -13532.989 337.01487 337.01487 31346.472 31346.472 -1059.4644 -1059.4644 52000 -13447.425 -13447.425 -13530.653 -13530.653 322.10138 322.10138 31349.44 31349.44 -1275.8787 -1275.8787 Loop time of 53.2496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.792 hours/ns, 18.779 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.118 | 53.118 | 53.118 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 0.06 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.087862 | 0.087862 | 0.087862 | 0.0 | 0.16 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272122.0 ave 272122 max 272122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272122 Ave neighs/atom = 136.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146321784523, Press = -1.77199441368651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13447.425 -13447.425 -13530.653 -13530.653 322.10138 322.10138 31349.44 31349.44 -1275.8787 -1275.8787 53000 -13446.581 -13446.581 -13530.322 -13530.322 324.08684 324.08684 31329.9 31329.9 510.70797 510.70797 Loop time of 53.4088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.836 hours/ns, 18.724 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.277 | 53.277 | 53.277 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032583 | 0.032583 | 0.032583 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088022 | 0.088022 | 0.088022 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272176.0 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 136.08800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123441807822, Press = -2.33093435287893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13446.581 -13446.581 -13530.322 -13530.322 324.08684 324.08684 31329.9 31329.9 510.70797 510.70797 54000 -13444.353 -13444.353 -13531.702 -13531.702 338.0498 338.0498 31290.501 31290.501 3629.0154 3629.0154 Loop time of 52.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.721 hours/ns, 18.870 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.864 | 52.864 | 52.864 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032302 | 0.032302 | 0.032302 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.087517 | 0.087517 | 0.087517 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148.0 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 136.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.078871807827, Press = -1.51759212395937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13444.353 -13444.353 -13531.702 -13531.702 338.0498 338.0498 31290.501 31290.501 3629.0154 3629.0154 55000 -13445.784 -13445.784 -13533.085 -13533.085 337.86385 337.86385 31311.791 31311.791 1697.3408 1697.3408 Loop time of 53.5016 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.862 hours/ns, 18.691 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.37 | 53.37 | 53.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03252 | 0.03252 | 0.03252 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087966 | 0.087966 | 0.087966 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272196.0 ave 272196 max 272196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272196 Ave neighs/atom = 136.09800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073275339346, Press = 0.217463283736632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13445.784 -13445.784 -13533.085 -13533.085 337.86385 337.86385 31311.791 31311.791 1697.3408 1697.3408 56000 -13442.954 -13442.954 -13531.147 -13531.147 341.31656 341.31656 31359.404 31359.404 -1799.8486 -1799.8486 Loop time of 53.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.976 hours/ns, 18.549 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.779 | 53.779 | 53.779 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033048 | 0.033048 | 0.033048 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.0883 | 0.0883 | 0.0883 | 0.0 | 0.16 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272176.0 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 136.08800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082043183439, Press = -0.805716480030224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13442.954 -13442.954 -13531.147 -13531.147 341.31656 341.31656 31359.404 31359.404 -1799.8486 -1799.8486 57000 -13447.516 -13447.516 -13532.681 -13532.681 329.59568 329.59568 31355.521 31355.521 -1945.291 -1945.291 Loop time of 52.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.632 ns/day, 14.702 hours/ns, 18.894 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.795 | 52.795 | 52.795 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032287 | 0.032287 | 0.032287 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.087975 | 0.087975 | 0.087975 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272114.0 ave 272114 max 272114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272114 Ave neighs/atom = 136.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.049439731583, Press = -1.83032913989855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13447.516 -13447.516 -13532.681 -13532.681 329.59568 329.59568 31355.521 31355.521 -1945.291 -1945.291 58000 -13446.034 -13446.034 -13533.093 -13533.093 336.9257 336.9257 31325.037 31325.037 681.91562 681.91562 Loop time of 53.6368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.899 hours/ns, 18.644 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.504 | 53.504 | 53.504 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088453 | 0.088453 | 0.088453 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272118.0 ave 272118 max 272118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272118 Ave neighs/atom = 136.05900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.027077662027, Press = -2.3170664689295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13446.034 -13446.034 -13533.093 -13533.093 336.9257 336.9257 31325.037 31325.037 681.91562 681.91562 59000 -13443.91 -13443.91 -13531.07 -13531.07 337.31457 337.31457 31299.304 31299.304 2989.4455 2989.4455 Loop time of 54.3063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.172 | 54.172 | 54.172 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032829 | 0.032829 | 0.032829 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089254 | 0.089254 | 0.089254 | 0.0 | 0.16 Other | | 0.01179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272108.0 ave 272108 max 272108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272108 Ave neighs/atom = 136.05400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97208360528, Press = -1.41887011210496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13443.91 -13443.91 -13531.07 -13531.07 337.31457 337.31457 31299.304 31299.304 2989.4455 2989.4455 60000 -13446.706 -13446.706 -13533.092 -13533.092 334.32025 334.32025 31321.315 31321.315 1007.1646 1007.1646 Loop time of 53.6344 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.898 hours/ns, 18.645 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.502 | 53.502 | 53.502 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087873 | 0.087873 | 0.087873 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.962728886065, Press = -0.313595932465505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13446.706 -13446.706 -13533.092 -13533.092 334.32025 334.32025 31321.315 31321.315 1007.1646 1007.1646 61000 -13443.806 -13443.806 -13530.952 -13530.952 337.26438 337.26438 31361.281 31361.281 -2144.3742 -2144.3742 Loop time of 53.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.855 hours/ns, 18.699 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.347 | 53.347 | 53.347 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.08841 | 0.08841 | 0.08841 | 0.0 | 0.17 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.020590485189, Press = -0.831966579082899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13443.806 -13443.806 -13530.952 -13530.952 337.26438 337.26438 31361.281 31361.281 -2144.3742 -2144.3742 62000 -13447.971 -13447.971 -13532.395 -13532.395 326.73091 326.73091 31353.776 31353.776 -1866.3043 -1866.3043 Loop time of 53.8085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.947 hours/ns, 18.584 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.676 | 53.676 | 53.676 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088497 | 0.088497 | 0.088497 | 0.0 | 0.16 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136.0 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.032683776401, Press = -1.84935106452209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13447.971 -13447.971 -13532.395 -13532.395 326.73091 326.73091 31353.776 31353.776 -1866.3043 -1866.3043 63000 -13446.932 -13446.932 -13531.686 -13531.686 328.00749 328.00749 31328.058 31328.058 585.52232 585.52232 Loop time of 53.6106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.892 hours/ns, 18.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.479 | 53.479 | 53.479 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.087992 | 0.087992 | 0.087992 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.998472945706, Press = -1.62430019993282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13446.932 -13446.932 -13531.686 -13531.686 328.00749 328.00749 31328.058 31328.058 585.52232 585.52232 64000 -13447.564 -13447.564 -13532.595 -13532.595 329.0777 329.0777 31321.325 31321.325 946.51695 946.51695 Loop time of 53.4568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.849 hours/ns, 18.707 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.322 | 53.322 | 53.322 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088647 | 0.088647 | 0.088647 | 0.0 | 0.17 Other | | 0.01321 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112.0 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98076190129, Press = -1.2513910028374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13447.564 -13447.564 -13532.595 -13532.595 329.0777 329.0777 31321.325 31321.325 946.51695 946.51695 65000 -13442.984 -13442.984 -13529.849 -13529.849 336.17428 336.17428 31336.405 31336.405 97.999005 97.999005 Loop time of 53.2731 on 1 procs for 1000 steps with 2000 atoms Performance: 1.622 ns/day, 14.798 hours/ns, 18.771 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.141 | 53.141 | 53.141 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032537 | 0.032537 | 0.032537 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.087657 | 0.087657 | 0.087657 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272178.0 ave 272178 max 272178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272178 Ave neighs/atom = 136.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.976938687632, Press = -1.11367567367427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13442.984 -13442.984 -13529.849 -13529.849 336.17428 336.17428 31336.405 31336.405 97.999005 97.999005 66000 -13446.6 -13446.6 -13530.472 -13530.472 324.59562 324.59562 31340.446 31340.446 -365.8146 -365.8146 Loop time of 53.4879 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.858 hours/ns, 18.696 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.355 | 53.355 | 53.355 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032742 | 0.032742 | 0.032742 | 0.0 | 0.06 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.088512 | 0.088512 | 0.088512 | 0.0 | 0.17 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272210.0 ave 272210 max 272210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272210 Ave neighs/atom = 136.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.01100471148, Press = -1.21369015627504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13446.6 -13446.6 -13530.472 -13530.472 324.59562 324.59562 31340.446 31340.446 -365.8146 -365.8146 67000 -13441.417 -13441.417 -13531.174 -13531.174 347.36855 347.36855 31352.587 31352.587 -1121.4189 -1121.4189 Loop time of 53.4245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.617 ns/day, 14.840 hours/ns, 18.718 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.288 | 53.288 | 53.288 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03272 | 0.03272 | 0.03272 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091678 | 0.091678 | 0.091678 | 0.0 | 0.17 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150.0 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.054402481595, Press = -1.37794978376526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13441.417 -13441.417 -13531.174 -13531.174 347.36855 347.36855 31352.587 31352.587 -1121.4189 -1121.4189 68000 -13447.519 -13447.519 -13532.797 -13532.797 330.03287 330.03287 31334.524 31334.524 -7.5595876 -7.5595876 Loop time of 53.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.711 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.309 | 53.309 | 53.309 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 0.06 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.090694 | 0.090694 | 0.090694 | 0.0 | 0.17 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136.0 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069313551814, Press = -1.95994659565783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13447.519 -13447.519 -13532.797 -13532.797 330.03287 330.03287 31334.524 31334.524 -7.5595876 -7.5595876 69000 -13443.992 -13443.992 -13528.596 -13528.596 327.42711 327.42711 31300.326 31300.326 3411.4317 3411.4317 Loop time of 53.5245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.391 | 53.391 | 53.391 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.088726 | 0.088726 | 0.088726 | 0.0 | 0.17 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272136.0 ave 272136 max 272136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272136 Ave neighs/atom = 136.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052698828967, Press = -1.64390623867159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13443.992 -13443.992 -13528.596 -13528.596 327.42711 327.42711 31300.326 31300.326 3411.4317 3411.4317 70000 -13446.06 -13446.06 -13533.324 -13533.324 337.72099 337.72099 31299.271 31299.271 3100.3536 3100.3536 Loop time of 53.607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.475 | 53.475 | 53.475 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032578 | 0.032578 | 0.032578 | 0.0 | 0.06 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.088335 | 0.088335 | 0.088335 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272210.0 ave 272210 max 272210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272210 Ave neighs/atom = 136.10500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.039341810984, Press = -0.412091322562084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13446.06 -13446.06 -13533.324 -13533.324 337.72099 337.72099 31299.271 31299.271 3100.3536 3100.3536 71000 -13445.351 -13445.351 -13531.742 -13531.742 334.3441 334.3441 31349.292 31349.292 -1142.2441 -1142.2441 Loop time of 53.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.624 ns/day, 14.779 hours/ns, 18.796 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.072 | 53.072 | 53.072 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032539 | 0.032539 | 0.032539 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.087614 | 0.087614 | 0.087614 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272180.0 ave 272180 max 272180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272180 Ave neighs/atom = 136.09000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04725263535, Press = -0.645533808854543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13445.351 -13445.351 -13531.742 -13531.742 334.3441 334.3441 31349.292 31349.292 -1142.2441 -1142.2441 72000 -13446.5 -13446.5 -13532.448 -13532.448 332.62581 332.62581 31349.358 31349.358 -1419.1467 -1419.1467 Loop time of 53.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.742 hours/ns, 18.842 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.94 | 52.94 | 52.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032791 | 0.032791 | 0.032791 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088138 | 0.088138 | 0.088138 | 0.0 | 0.17 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140.0 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.048585196979, Press = -1.31192526877432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13446.5 -13446.5 -13532.448 -13532.448 332.62581 332.62581 31349.358 31349.358 -1419.1467 -1419.1467 73000 -13444.532 -13444.532 -13531.443 -13531.443 336.35507 336.35507 31338.864 31338.864 -252.82729 -252.82729 Loop time of 53.5952 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.888 hours/ns, 18.658 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.463 | 53.463 | 53.463 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032639 | 0.032639 | 0.032639 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.088113 | 0.088113 | 0.088113 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272156.0 ave 272156 max 272156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272156 Ave neighs/atom = 136.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.019830159376, Press = -1.51967830185096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13444.532 -13444.532 -13531.443 -13531.443 336.35507 336.35507 31338.864 31338.864 -252.82729 -252.82729 74000 -13451.065 -13451.065 -13534.423 -13534.423 322.60075 322.60075 31318.538 31318.538 1017.0482 1017.0482 Loop time of 53.1599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.625 ns/day, 14.767 hours/ns, 18.811 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.027 | 53.027 | 53.027 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03263 | 0.03263 | 0.03263 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088951 | 0.088951 | 0.088951 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272162.0 ave 272162 max 272162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272162 Ave neighs/atom = 136.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995880740497, Press = -1.31761921644882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13451.065 -13451.065 -13534.423 -13534.423 322.60075 322.60075 31318.538 31318.538 1017.0482 1017.0482 75000 -13443.286 -13443.286 -13531.161 -13531.161 340.08752 340.08752 31316.446 31316.446 1858.2399 1858.2399 Loop time of 53.0928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.748 hours/ns, 18.835 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.961 | 52.961 | 52.961 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032481 | 0.032481 | 0.032481 | 0.0 | 0.06 Output | 5.18e-05 | 5.18e-05 | 5.18e-05 | 0.0 | 0.00 Modify | 0.08793 | 0.08793 | 0.08793 | 0.0 | 0.17 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272106.0 ave 272106 max 272106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272106 Ave neighs/atom = 136.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979156981765, Press = -0.891148363722341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13443.286 -13443.286 -13531.161 -13531.161 340.08752 340.08752 31316.446 31316.446 1858.2399 1858.2399 76000 -13446.763 -13446.763 -13533.238 -13533.238 334.66797 334.66797 31341.153 31341.153 -629.04673 -629.04673 Loop time of 53.0423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.853 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.911 | 52.911 | 52.911 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032335 | 0.032335 | 0.032335 | 0.0 | 0.06 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.08744 | 0.08744 | 0.08744 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272116.0 ave 272116 max 272116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272116 Ave neighs/atom = 136.05800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.951205316464, Press = -0.523456918533848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13446.763 -13446.763 -13533.238 -13533.238 334.66797 334.66797 31341.153 31341.153 -629.04673 -629.04673 77000 -13443.626 -13443.626 -13529.761 -13529.761 333.35108 333.35108 31371.62 31371.62 -2501.9476 -2501.9476 Loop time of 53.6657 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.533 | 53.533 | 53.533 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272098.0 ave 272098 max 272098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272098 Ave neighs/atom = 136.04900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917534242519, Press = -1.19570764012003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13443.626 -13443.626 -13529.761 -13529.761 333.35108 333.35108 31371.62 31371.62 -2501.9476 -2501.9476 78000 -13446.92 -13446.92 -13532.933 -13532.933 332.87994 332.87994 31348.315 31348.315 -1145.9403 -1145.9403 Loop time of 53.465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.851 hours/ns, 18.704 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.33 | 53.33 | 53.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032825 | 0.032825 | 0.032825 | 0.0 | 0.06 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.091098 | 0.091098 | 0.091098 | 0.0 | 0.17 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112.0 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903646533763, Press = -1.8978293750573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13446.92 -13446.92 -13532.933 -13532.933 332.87994 332.87994 31348.315 31348.315 -1145.9403 -1145.9403 79000 -13443.949 -13443.949 -13530.528 -13530.528 335.07236 335.07236 31315.285 31315.285 1934.7384 1934.7384 Loop time of 53.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 1.613 ns/day, 14.877 hours/ns, 18.672 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.424 | 53.424 | 53.424 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032445 | 0.032445 | 0.032445 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088105 | 0.088105 | 0.088105 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272116.0 ave 272116 max 272116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272116 Ave neighs/atom = 136.05800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942169557096, Press = -1.53014675689882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13443.949 -13443.949 -13530.528 -13530.528 335.07236 335.07236 31315.285 31315.285 1934.7384 1934.7384 80000 -13446.799 -13446.799 -13531.814 -13531.814 329.01705 329.01705 31317.313 31317.313 1538.312 1538.312 Loop time of 53.1046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.751 hours/ns, 18.831 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.973 | 52.973 | 52.973 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032543 | 0.032543 | 0.032543 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087674 | 0.087674 | 0.087674 | 0.0 | 0.17 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272182.0 ave 272182 max 272182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272182 Ave neighs/atom = 136.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.965318628437, Press = -0.753134143241315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13446.799 -13446.799 -13531.814 -13531.814 329.01705 329.01705 31317.313 31317.313 1538.312 1538.312 81000 -13445.752 -13445.752 -13533.123 -13533.123 338.1332 338.1332 31347.787 31347.787 -1088.1246 -1088.1246 Loop time of 53.4563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.616 ns/day, 14.849 hours/ns, 18.707 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.324 | 53.324 | 53.324 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032462 | 0.032462 | 0.032462 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088025 | 0.088025 | 0.088025 | 0.0 | 0.16 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995713262158, Press = -0.737471289789247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13445.752 -13445.752 -13533.123 -13533.123 338.1332 338.1332 31347.787 31347.787 -1088.1246 -1088.1246 82000 -13445.305 -13445.305 -13531.344 -13531.344 332.97946 332.97946 31363.996 31363.996 -2244.1117 -2244.1117 Loop time of 53.2382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.788 hours/ns, 18.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.106 | 53.106 | 53.106 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 0.06 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.087945 | 0.087945 | 0.087945 | 0.0 | 0.17 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146.0 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.992702801419, Press = -1.22464866324397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13445.305 -13445.305 -13531.344 -13531.344 332.97946 332.97946 31363.996 31363.996 -2244.1117 -2244.1117 83000 -13444.801 -13444.801 -13531.683 -13531.683 336.24391 336.24391 31346.66 31346.66 -871.49868 -871.49868 Loop time of 53.2252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.788 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.09 | 53.09 | 53.09 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034429 | 0.034429 | 0.034429 | 0.0 | 0.06 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.089497 | 0.089497 | 0.089497 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272138.0 ave 272138 max 272138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272138 Ave neighs/atom = 136.06900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.028216738289, Press = -1.9963104577827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13444.801 -13444.801 -13531.683 -13531.683 336.24391 336.24391 31346.66 31346.66 -871.49868 -871.49868 84000 -13445.513 -13445.513 -13529.839 -13529.839 326.34965 326.34965 31289.797 31289.797 4025.5322 4025.5322 Loop time of 53.5668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.613 ns/day, 14.880 hours/ns, 18.668 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.434 | 53.434 | 53.434 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032816 | 0.032816 | 0.032816 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088229 | 0.088229 | 0.088229 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.041718877579, Press = -1.28646979261512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13445.513 -13445.513 -13529.839 -13529.839 326.34965 326.34965 31289.797 31289.797 4025.5322 4025.5322 85000 -13445.619 -13445.619 -13531.321 -13531.321 331.67306 331.67306 31312.17 31312.17 2124.8068 2124.8068 Loop time of 53.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.108 | 53.108 | 53.108 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032396 | 0.032396 | 0.032396 | 0.0 | 0.06 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.087745 | 0.087745 | 0.087745 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272220.0 ave 272220 max 272220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272220 Ave neighs/atom = 136.11000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.047182604429, Press = -0.413820091952118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13445.619 -13445.619 -13531.321 -13531.321 331.67306 331.67306 31312.17 31312.17 2124.8068 2124.8068 86000 -13443.548 -13443.548 -13532.031 -13532.031 342.43669 342.43669 31348.191 31348.191 -1115.8742 -1115.8742 Loop time of 54.322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.089 hours/ns, 18.409 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.188 | 54.188 | 54.188 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032785 | 0.032785 | 0.032785 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.089131 | 0.089131 | 0.089131 | 0.0 | 0.16 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272142.0 ave 272142 max 272142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272142 Ave neighs/atom = 136.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.017321436694, Press = -0.672061069581124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13443.548 -13443.548 -13532.031 -13532.031 342.43669 342.43669 31348.191 31348.191 -1115.8742 -1115.8742 87000 -13446.687 -13446.687 -13531.273 -13531.273 327.35731 327.35731 31353.173 31353.173 -1473.3027 -1473.3027 Loop time of 53.9481 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.986 hours/ns, 18.536 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.815 | 53.815 | 53.815 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032953 | 0.032953 | 0.032953 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.088365 | 0.088365 | 0.088365 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184.0 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 136.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022008503663, Press = -1.04030657889859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13446.687 -13446.687 -13531.273 -13531.273 327.35731 327.35731 31353.173 31353.173 -1473.3027 -1473.3027 88000 -13444.486 -13444.486 -13531.176 -13531.176 335.50029 335.50029 31338.22 31338.22 -146.8232 -146.8232 Loop time of 54.1938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.054 hours/ns, 18.452 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.06 | 54.06 | 54.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 0.06 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.089068 | 0.089068 | 0.089068 | 0.0 | 0.16 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272158.0 ave 272158 max 272158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272158 Ave neighs/atom = 136.07900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.060323937085, Press = -1.36014952016371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13444.486 -13444.486 -13531.176 -13531.176 335.50029 335.50029 31338.22 31338.22 -146.8232 -146.8232 89000 -13445.942 -13445.942 -13530.368 -13530.368 326.73578 326.73578 31285.061 31285.061 4447.2722 4447.2722 Loop time of 53.95 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.986 hours/ns, 18.536 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.817 | 53.817 | 53.817 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 0.06 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.088851 | 0.088851 | 0.088851 | 0.0 | 0.16 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140.0 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.081404346106, Press = -1.02727345086763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13445.942 -13445.942 -13530.368 -13530.368 326.73578 326.73578 31285.061 31285.061 4447.2722 4447.2722 90000 -13449.672 -13449.672 -13532.484 -13532.484 320.49167 320.49167 31294.247 31294.247 3155.6239 3155.6239 Loop time of 53.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.749 hours/ns, 18.834 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.964 | 52.964 | 52.964 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 0.06 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.17 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272192.0 ave 272192 max 272192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272192 Ave neighs/atom = 136.09600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089593890086, Press = 0.213346917285472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13449.672 -13449.672 -13532.484 -13532.484 320.49167 320.49167 31294.247 31294.247 3155.6239 3155.6239 91000 -13444.578 -13444.578 -13531.589 -13531.589 336.73951 336.73951 31361.527 31361.527 -2303.2541 -2303.2541 Loop time of 53.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.597 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.64 | 53.64 | 53.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088251 | 0.088251 | 0.088251 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272208.0 ave 272208 max 272208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272208 Ave neighs/atom = 136.10400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068629637956, Press = -0.412348560051155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13444.578 -13444.578 -13531.589 -13531.589 336.73951 336.73951 31361.527 31361.527 -2303.2541 -2303.2541 92000 -13445.711 -13445.711 -13531.787 -13531.787 333.12208 333.12208 31358.809 31358.809 -2033.3167 -2033.3167 Loop time of 54.3618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.100 hours/ns, 18.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.228 | 54.228 | 54.228 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03278 | 0.03278 | 0.03278 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.088928 | 0.088928 | 0.088928 | 0.0 | 0.16 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124.0 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.069105307031, Press = -1.14766715737238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13445.711 -13445.711 -13531.787 -13531.787 333.12208 333.12208 31358.809 31358.809 -2033.3167 -2033.3167 93000 -13440.593 -13440.593 -13528.383 -13528.383 339.75495 339.75495 31335.793 31335.793 466.45737 466.45737 Loop time of 54.1325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.037 hours/ns, 18.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54 | 54 | 54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088499 | 0.088499 | 0.088499 | 0.0 | 0.16 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272118.0 ave 272118 max 272118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272118 Ave neighs/atom = 136.05900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100355728708, Press = -1.20288260340706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13440.593 -13440.593 -13528.383 -13528.383 339.75495 339.75495 31335.793 31335.793 466.45737 466.45737 94000 -13444.068 -13444.068 -13530.246 -13530.246 333.5177 333.5177 31317.552 31317.552 1668.1098 1668.1098 Loop time of 54.1309 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.036 hours/ns, 18.474 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.998 | 53.998 | 53.998 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 0.06 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.088753 | 0.088753 | 0.088753 | 0.0 | 0.16 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272162.0 ave 272162 max 272162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272162 Ave neighs/atom = 136.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.104201796429, Press = -0.757334675942766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13444.068 -13444.068 -13530.246 -13530.246 333.5177 333.5177 31317.552 31317.552 1668.1098 1668.1098 95000 -13449.614 -13449.614 -13533.939 -13533.939 326.34493 326.34493 31319.69 31319.69 847.81731 847.81731 Loop time of 53.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 14.998 hours/ns, 18.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.861 | 53.861 | 53.861 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.088822 | 0.088822 | 0.088822 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168.0 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.085144752359, Press = -0.356885632634555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13449.614 -13449.614 -13533.939 -13533.939 326.34493 326.34493 31319.69 31319.69 847.81731 847.81731 96000 -13442.747 -13442.747 -13530.096 -13530.096 338.05215 338.05215 31380.806 31380.806 -3545.7782 -3545.7782 Loop time of 54.3357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.202 | 54.202 | 54.202 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089515 | 0.089515 | 0.089515 | 0.0 | 0.16 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272156.0 ave 272156 max 272156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272156 Ave neighs/atom = 136.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075038914336, Press = -0.308996786029281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13442.747 -13442.747 -13530.096 -13530.096 338.05215 338.05215 31380.806 31380.806 -3545.7782 -3545.7782 97000 -13447.44 -13447.44 -13532.321 -13532.321 328.49941 328.49941 31371.057 31371.057 -3130.7308 -3130.7308 Loop time of 54.2542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.071 hours/ns, 18.432 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.121 | 54.121 | 54.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032907 | 0.032907 | 0.032907 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088917 | 0.088917 | 0.088917 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272140.0 ave 272140 max 272140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272140 Ave neighs/atom = 136.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090414984105, Press = -1.30819659084649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13447.44 -13447.44 -13532.321 -13532.321 328.49941 328.49941 31371.057 31371.057 -3130.7308 -3130.7308 98000 -13442.109 -13442.109 -13529.457 -13529.457 338.04438 338.04438 31331.168 31331.168 536.32819 536.32819 Loop time of 53.7113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.920 hours/ns, 18.618 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.579 | 53.579 | 53.579 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032626 | 0.032626 | 0.032626 | 0.0 | 0.06 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.088554 | 0.088554 | 0.088554 | 0.0 | 0.16 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272098.0 ave 272098 max 272098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272098 Ave neighs/atom = 136.04900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.103824049627, Press = -1.10371604665009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13442.109 -13442.109 -13529.457 -13529.457 338.04438 338.04438 31331.168 31331.168 536.32819 536.32819 99000 -13447.467 -13447.467 -13530.515 -13530.515 321.40165 321.40165 31309.909 31309.909 2189.0178 2189.0178 Loop time of 54.1457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.040 hours/ns, 18.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.012 | 54.012 | 54.012 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032843 | 0.032843 | 0.032843 | 0.0 | 0.06 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.088725 | 0.088725 | 0.088725 | 0.0 | 0.16 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272188.0 ave 272188 max 272188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272188 Ave neighs/atom = 136.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.111040227858, Press = -0.751267787851165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13447.467 -13447.467 -13530.515 -13530.515 321.40165 321.40165 31309.909 31309.909 2189.0178 2189.0178 100000 -13442.154 -13442.154 -13530.733 -13530.733 342.80954 342.80954 31330.665 31330.665 281.55384 281.55384 Loop time of 53.7467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.608 ns/day, 14.930 hours/ns, 18.606 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.61 | 53.61 | 53.61 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03292 | 0.03292 | 0.03292 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.092105 | 0.092105 | 0.092105 | 0.0 | 0.17 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272162.0 ave 272162 max 272162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272162 Ave neighs/atom = 136.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118048021157, Press = -0.385757659733363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13442.154 -13442.154 -13530.733 -13530.733 342.80954 342.80954 31330.665 31330.665 281.55384 281.55384 101000 -13446.156 -13446.156 -13532.343 -13532.343 333.55452 333.55452 31358.081 31358.081 -2307.641 -2307.641 Loop time of 53.5 on 1 procs for 1000 steps with 2000 atoms Performance: 1.615 ns/day, 14.861 hours/ns, 18.692 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.368 | 53.368 | 53.368 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088399 | 0.088399 | 0.088399 | 0.0 | 0.17 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148.0 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 136.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143864151343, Press = -0.590055666521467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13446.156 -13446.156 -13532.343 -13532.343 333.55452 333.55452 31358.081 31358.081 -2307.641 -2307.641 102000 -13445.348 -13445.348 -13532.616 -13532.616 337.73714 337.73714 31360.046 31360.046 -2251.416 -2251.416 Loop time of 53.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.994 hours/ns, 18.525 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.847 | 53.847 | 53.847 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032489 | 0.032489 | 0.032489 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088392 | 0.088392 | 0.088392 | 0.0 | 0.16 Other | | 0.01176 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272158.0 ave 272158 max 272158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272158 Ave neighs/atom = 136.07900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149855455522, Press = -1.37617948756578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13445.348 -13445.348 -13532.616 -13532.616 337.73714 337.73714 31360.046 31360.046 -2251.416 -2251.416 103000 -13446.772 -13446.772 -13531.807 -13531.807 329.09484 329.09484 31314.959 31314.959 1566.8094 1566.8094 Loop time of 53.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.808 | 53.808 | 53.808 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032582 | 0.032582 | 0.032582 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.087974 | 0.087974 | 0.087974 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272178.0 ave 272178 max 272178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272178 Ave neighs/atom = 136.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.124203819038, Press = -1.31365992701479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13446.772 -13446.772 -13531.807 -13531.807 329.09484 329.09484 31314.959 31314.959 1566.8094 1566.8094 104000 -13447.525 -13447.525 -13534.255 -13534.255 335.65425 335.65425 31302.589 31302.589 2375.0939 2375.0939 Loop time of 53.8426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.71 | 53.71 | 53.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032549 | 0.032549 | 0.032549 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.088766 | 0.088766 | 0.088766 | 0.0 | 0.16 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272168.0 ave 272168 max 272168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272168 Ave neighs/atom = 136.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114716757038, Press = -0.676984416216176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13447.525 -13447.525 -13534.255 -13534.255 335.65425 335.65425 31302.589 31302.589 2375.0939 2375.0939 105000 -13445.994 -13445.994 -13531.216 -13531.216 329.8189 329.8189 31332.877 31332.877 41.748017 41.748017 Loop time of 54.4735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.132 hours/ns, 18.358 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.34 | 54.34 | 54.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032872 | 0.032872 | 0.032872 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.089175 | 0.089175 | 0.089175 | 0.0 | 0.16 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272122.0 ave 272122 max 272122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272122 Ave neighs/atom = 136.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.086116155995, Press = -0.240757929517891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13445.994 -13445.994 -13531.216 -13531.216 329.8189 329.8189 31332.877 31332.877 41.748017 41.748017 106000 -13444.56 -13444.56 -13530.385 -13530.385 332.15179 332.15179 31368.106 31368.106 -2798.2581 -2798.2581 Loop time of 54.1691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.047 hours/ns, 18.461 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.035 | 54.035 | 54.035 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032769 | 0.032769 | 0.032769 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.089198 | 0.089198 | 0.089198 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073176522825, Press = -0.543964321394534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13444.56 -13444.56 -13530.385 -13530.385 332.15179 332.15179 31368.106 31368.106 -2798.2581 -2798.2581 107000 -13445.922 -13445.922 -13531.718 -13531.718 332.0408 332.0408 31350.306 31350.306 -1472.5806 -1472.5806 Loop time of 54.0065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.873 | 53.873 | 53.873 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032591 | 0.032591 | 0.032591 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.08895 | 0.08895 | 0.08895 | 0.0 | 0.16 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272146.0 ave 272146 max 272146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272146 Ave neighs/atom = 136.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.05248356722, Press = -0.99817420204462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13445.922 -13445.922 -13531.718 -13531.718 332.0408 332.0408 31350.306 31350.306 -1472.5806 -1472.5806 108000 -13448.999 -13448.999 -13532.016 -13532.016 321.285 321.285 31320.101 31320.101 1113.4899 1113.4899 Loop time of 54.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 1.598 ns/day, 15.023 hours/ns, 18.490 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.95 | 53.95 | 53.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032966 | 0.032966 | 0.032966 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089186 | 0.089186 | 0.089186 | 0.0 | 0.16 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272166.0 ave 272166 max 272166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272166 Ave neighs/atom = 136.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056810153167, Press = -0.92197860621258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13448.999 -13448.999 -13532.016 -13532.016 321.285 321.285 31320.101 31320.101 1113.4899 1113.4899 109000 -13444.221 -13444.221 -13531.065 -13531.065 336.09822 336.09822 31324.28 31324.28 927.75508 927.75508 Loop time of 53.7121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.920 hours/ns, 18.618 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.579 | 53.579 | 53.579 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 0.16 Other | | 0.01161 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272110.0 ave 272110 max 272110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272110 Ave neighs/atom = 136.05500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035371561801, Press = -0.61268798533866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13444.221 -13444.221 -13531.065 -13531.065 336.09822 336.09822 31324.28 31324.28 927.75508 927.75508 110000 -13446.844 -13446.844 -13532.097 -13532.097 329.9366 329.9366 31336.586 31336.586 -362.86003 -362.86003 Loop time of 53.6596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.905 hours/ns, 18.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.526 | 53.526 | 53.526 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08903 | 0.08903 | 0.08903 | 0.0 | 0.17 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.025935285778, Press = -0.504252049775525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13446.844 -13446.844 -13532.097 -13532.097 329.9366 329.9366 31336.586 31336.586 -362.86003 -362.86003 111000 -13442.5 -13442.5 -13531.129 -13531.129 343.00356 343.00356 31377.114 31377.114 -3420.8442 -3420.8442 Loop time of 54.1205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.033 hours/ns, 18.477 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.988 | 53.988 | 53.988 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032616 | 0.032616 | 0.032616 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088498 | 0.088498 | 0.088498 | 0.0 | 0.16 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272150.0 ave 272150 max 272150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272150 Ave neighs/atom = 136.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.019048010511, Press = -0.764630780594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13442.5 -13442.5 -13531.129 -13531.129 343.00356 343.00356 31377.114 31377.114 -3420.8442 -3420.8442 112000 -13448.883 -13448.883 -13533 -13533 325.543 325.543 31341.358 31341.358 -719.29238 -719.29238 Loop time of 53.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.979 hours/ns, 18.544 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.792 | 53.792 | 53.792 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032689 | 0.032689 | 0.032689 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090076 | 0.090076 | 0.090076 | 0.0 | 0.17 Other | | 0.01171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272144.0 ave 272144 max 272144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272144 Ave neighs/atom = 136.07200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.004522175584, Press = -1.28419207809099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13448.883 -13448.883 -13533 -13533 325.543 325.543 31341.358 31341.358 -719.29238 -719.29238 113000 -13444.325 -13444.325 -13531.242 -13531.242 336.37974 336.37974 31306.476 31306.476 2340.6516 2340.6516 Loop time of 53.8024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.945 hours/ns, 18.587 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.67 | 53.67 | 53.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 0.06 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088492 | 0.088492 | 0.088492 | 0.0 | 0.16 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124.0 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988374252086, Press = -0.966334407475193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13444.325 -13444.325 -13531.242 -13531.242 336.37974 336.37974 31306.476 31306.476 2340.6516 2340.6516 114000 -13447.644 -13447.644 -13533.979 -13533.979 334.12526 334.12526 31313.313 31313.313 1346.6056 1346.6056 Loop time of 53.7949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.662 | 53.662 | 53.662 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032798 | 0.032798 | 0.032798 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088472 | 0.088472 | 0.088472 | 0.0 | 0.16 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272182.0 ave 272182 max 272182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272182 Ave neighs/atom = 136.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979587178981, Press = -0.540481169755289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13447.644 -13447.644 -13533.979 -13533.979 334.12526 334.12526 31313.313 31313.313 1346.6056 1346.6056 115000 -13441.786 -13441.786 -13531.496 -13531.496 347.18764 347.18764 31340.141 31340.141 -472.38358 -472.38358 Loop time of 54.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.052 hours/ns, 18.455 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.053 | 54.053 | 54.053 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.06 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.088896 | 0.088896 | 0.088896 | 0.0 | 0.16 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272112.0 ave 272112 max 272112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272112 Ave neighs/atom = 136.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.992367663929, Press = -0.517858841702806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13441.786 -13441.786 -13531.496 -13531.496 347.18764 347.18764 31340.141 31340.141 -472.38358 -472.38358 116000 -13444.528 -13444.528 -13531.766 -13531.766 337.62177 337.62177 31348.808 31348.808 -1396.8969 -1396.8969 Loop time of 54.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.100 hours/ns, 18.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.227 | 54.227 | 54.227 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088975 | 0.088975 | 0.088975 | 0.0 | 0.16 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272148.0 ave 272148 max 272148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272148 Ave neighs/atom = 136.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.00163907358, Press = -0.769223208788827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13444.528 -13444.528 -13531.766 -13531.766 337.62177 337.62177 31348.808 31348.808 -1396.8969 -1396.8969 117000 -13446.994 -13446.994 -13532.317 -13532.317 330.21132 330.21132 31334.294 31334.294 -194.06301 -194.06301 Loop time of 53.9602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.989 hours/ns, 18.532 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.827 | 53.827 | 53.827 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088799 | 0.088799 | 0.088799 | 0.0 | 0.16 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001730237769, Press = -0.87997702745944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13446.994 -13446.994 -13532.317 -13532.317 330.21132 330.21132 31334.294 31334.294 -194.06301 -194.06301 118000 -13444.618 -13444.618 -13529.315 -13529.315 327.78761 327.78761 31327.81 31327.81 858.32366 858.32366 Loop time of 54.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.009 hours/ns, 18.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.9 | 53.9 | 53.9 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032217 | 0.032217 | 0.032217 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.0885 | 0.0885 | 0.0885 | 0.0 | 0.16 Other | | 0.01171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272134.0 ave 272134 max 272134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272134 Ave neighs/atom = 136.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.010741391092, Press = -0.769902908942653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13444.618 -13444.618 -13529.315 -13529.315 327.78761 327.78761 31327.81 31327.81 858.32366 858.32366 119000 -13445.322 -13445.322 -13531.534 -13531.534 333.64952 333.64952 31332.75 31332.75 14.340763 14.340763 Loop time of 54.0725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.936 | 53.936 | 53.936 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032347 | 0.032347 | 0.032347 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.092593 | 0.092593 | 0.092593 | 0.0 | 0.17 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272142.0 ave 272142 max 272142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272142 Ave neighs/atom = 136.07100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.036297579659, Press = -0.76255663565334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13445.322 -13445.322 -13531.534 -13531.534 333.64952 333.64952 31332.75 31332.75 14.340763 14.340763 120000 -13442.646 -13442.646 -13528.762 -13528.762 333.27713 333.27713 31331.731 31331.731 636.42808 636.42808 Loop time of 54.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.874 | 53.874 | 53.874 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.06 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.16 Other | | 0.01171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272184.0 ave 272184 max 272184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272184 Ave neighs/atom = 136.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.045641090268, Press = -0.802181540679001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13442.646 -13442.646 -13528.762 -13528.762 333.27713 333.27713 31331.731 31331.731 636.42808 636.42808 121000 -13446.865 -13446.865 -13530.386 -13530.386 323.23341 323.23341 31317.695 31317.695 1376.3546 1376.3546 Loop time of 53.6055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.473 | 53.473 | 53.473 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.088388 | 0.088388 | 0.088388 | 0.0 | 0.16 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272172.0 ave 272172 max 272172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272172 Ave neighs/atom = 136.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.054053018271, Press = -0.53817077160884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13446.865 -13446.865 -13530.386 -13530.386 323.23341 323.23341 31317.695 31317.695 1376.3546 1376.3546 122000 -13443.957 -13443.957 -13530.376 -13530.376 334.4483 334.4483 31350.173 31350.173 -1151.9532 -1151.9532 Loop time of 53.6501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.610 ns/day, 14.903 hours/ns, 18.639 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.518 | 53.518 | 53.518 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032327 | 0.032327 | 0.032327 | 0.0 | 0.06 Output | 7.2e-05 | 7.2e-05 | 7.2e-05 | 0.0 | 0.00 Modify | 0.087972 | 0.087972 | 0.087972 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272158.0 ave 272158 max 272158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272158 Ave neighs/atom = 136.07900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.042345115832, Press = -0.492514957660659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13443.957 -13443.957 -13530.376 -13530.376 334.4483 334.4483 31350.173 31350.173 -1151.9532 -1151.9532 123000 -13446.417 -13446.417 -13531.346 -13531.346 328.68181 328.68181 31364.806 31364.806 -2649.5944 -2649.5944 Loop time of 53.7111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.920 hours/ns, 18.618 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.578 | 53.578 | 53.578 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089173 | 0.089173 | 0.089173 | 0.0 | 0.17 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470.00 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272100.0 ave 272100 max 272100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272100 Ave neighs/atom = 136.05000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024681907253, Press = -1.02308128823325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13446.417 -13446.417 -13531.346 -13531.346 328.68181 328.68181 31364.806 31364.806 -2649.5944 -2649.5944 124000 -13448.781 -13448.781 -13531.723 -13531.723 320.99435 320.99435 31322.202 31322.202 707.64935 707.64935 Loop time of 53.876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.966 hours/ns, 18.561 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.744 | 53.744 | 53.744 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032383 | 0.032383 | 0.032383 | 0.0 | 0.06 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.088114 | 0.088114 | 0.088114 | 0.0 | 0.16 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272120.0 ave 272120 max 272120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272120 Ave neighs/atom = 136.06000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.032214306861, Press = -1.36256812858694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13448.781 -13448.781 -13531.723 -13531.723 320.99435 320.99435 31322.202 31322.202 707.64935 707.64935 125000 -13445.773 -13445.773 -13531.542 -13531.542 331.9358 331.9358 31302.832 31302.832 2555.1125 2555.1125 Loop time of 53.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.834 hours/ns, 18.726 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.269 | 53.269 | 53.269 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087452 | 0.087452 | 0.087452 | 0.0 | 0.16 Other | | 0.0127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.03038664559, Press = -0.728321783141626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13445.773 -13445.773 -13531.542 -13531.542 331.9358 331.9358 31302.832 31302.832 2555.1125 2555.1125 126000 -13443.598 -13443.598 -13531.15 -13531.15 338.83485 338.83485 31332.36 31332.36 279.86938 279.86938 Loop time of 53.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.967 hours/ns, 18.559 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.75 | 53.75 | 53.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.088474 | 0.088474 | 0.088474 | 0.0 | 0.16 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272194.0 ave 272194 max 272194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272194 Ave neighs/atom = 136.09700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.029284449925, Press = -0.54461757724786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13443.598 -13443.598 -13531.15 -13531.15 338.83485 338.83485 31332.36 31332.36 279.86938 279.86938 127000 -13445.391 -13445.391 -13531.143 -13531.143 331.87196 331.87196 31338.933 31338.933 -351.35527 -351.35527 Loop time of 54.2784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.424 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.146 | 54.146 | 54.146 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088707 | 0.088707 | 0.088707 | 0.0 | 0.16 Other | | 0.01167 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272126.0 ave 272126 max 272126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272126 Ave neighs/atom = 136.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.042332254795, Press = -0.745343733476336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13445.391 -13445.391 -13531.143 -13531.143 331.87196 331.87196 31338.933 31338.933 -351.35527 -351.35527 128000 -13442.651 -13442.651 -13530.26 -13530.26 339.05784 339.05784 31333.489 31333.489 299.054 299.054 Loop time of 53.6904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.914 hours/ns, 18.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.558 | 53.558 | 53.558 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032282 | 0.032282 | 0.032282 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.0887 | 0.0887 | 0.0887 | 0.0 | 0.17 Other | | 0.01166 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272130.0 ave 272130 max 272130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272130 Ave neighs/atom = 136.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.040718076208, Press = -0.897068548759379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13442.651 -13442.651 -13530.26 -13530.26 339.05784 339.05784 31333.489 31333.489 299.054 299.054 129000 -13445.671 -13445.671 -13532.801 -13532.801 337.20236 337.20236 31303.492 31303.492 2454.7309 2454.7309 Loop time of 54.035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.507 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.901 | 53.901 | 53.901 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089581 | 0.089581 | 0.089581 | 0.0 | 0.17 Other | | 0.01172 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272166.0 ave 272166 max 272166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272166 Ave neighs/atom = 136.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.065776866845, Press = -0.780622547684998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13445.671 -13445.671 -13532.801 -13532.801 337.20236 337.20236 31303.492 31303.492 2454.7309 2454.7309 130000 -13441.469 -13441.469 -13530.295 -13530.295 343.76843 343.76843 31326.311 31326.311 1051.9639 1051.9639 Loop time of 53.7518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.607 ns/day, 14.931 hours/ns, 18.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.62 | 53.62 | 53.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032164 | 0.032164 | 0.032164 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088295 | 0.088295 | 0.088295 | 0.0 | 0.16 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272160.0 ave 272160 max 272160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272160 Ave neighs/atom = 136.08000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076458539905, Press = -0.286100394916154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13441.469 -13441.469 -13530.295 -13530.295 343.76843 343.76843 31326.311 31326.311 1051.9639 1051.9639 131000 -13445.182 -13445.182 -13531.926 -13531.926 335.70978 335.70978 31365.387 31365.387 -2598.394 -2598.394 Loop time of 53.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.994 hours/ns, 18.526 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.845 | 53.845 | 53.845 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 0.06 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.16 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272154.0 ave 272154 max 272154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272154 Ave neighs/atom = 136.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079960997902, Press = -0.523750614655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13445.182 -13445.182 -13531.926 -13531.926 335.70978 335.70978 31365.387 31365.387 -2598.394 -2598.394 132000 -13450.62 -13450.62 -13534.395 -13534.395 324.21943 324.21943 31359.237 31359.237 -2386.5307 -2386.5307 Loop time of 53.8905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.758 | 53.758 | 53.758 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032508 | 0.032508 | 0.032508 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.088291 | 0.088291 | 0.088291 | 0.0 | 0.16 Other | | 0.01171 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272124.0 ave 272124 max 272124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272124 Ave neighs/atom = 136.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070587315155, Press = -1.0229795235788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13450.62 -13450.62 -13534.395 -13534.395 324.21943 324.21943 31359.237 31359.237 -2386.5307 -2386.5307 133000 -13443.183 -13443.183 -13530.493 -13530.493 337.8965 337.8965 31333.106 31333.106 303.00744 303.00744 Loop time of 54.5139 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.38 | 54.38 | 54.38 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.089376 | 0.089376 | 0.089376 | 0.0 | 0.16 Other | | 0.01182 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272118.0 ave 272118 max 272118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272118 Ave neighs/atom = 136.05900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.057314544797, Press = -0.942112959000052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13443.183 -13443.183 -13530.493 -13530.493 337.8965 337.8965 31333.106 31333.106 303.00744 303.00744 134000 -13447.969 -13447.969 -13531.947 -13531.947 325.00101 325.00101 31321.25 31321.25 859.54978 859.54978 Loop time of 54.2542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.071 hours/ns, 18.432 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.121 | 54.121 | 54.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03235 | 0.03235 | 0.03235 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08916 | 0.08916 | 0.08916 | 0.0 | 0.16 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272114.0 ave 272114 max 272114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272114 Ave neighs/atom = 136.05700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.057283038072, Press = -0.731839503478717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13447.969 -13447.969 -13531.947 -13531.947 325.00101 325.00101 31321.25 31321.25 859.54978 859.54978 135000 -13442.677 -13442.677 -13529.718 -13529.718 336.85707 336.85707 31339.768 31339.768 -187.12073 -187.12073 Loop time of 54.2457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.068 hours/ns, 18.435 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.112 | 54.112 | 54.112 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032568 | 0.032568 | 0.032568 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088935 | 0.088935 | 0.088935 | 0.0 | 0.16 Other | | 0.01174 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272156.0 ave 272156 max 272156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272156 Ave neighs/atom = 136.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052987550351, Press = -0.70692280963134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13442.677 -13442.677 -13529.718 -13529.718 336.85707 336.85707 31339.768 31339.768 -187.12073 -187.12073 136000 -13446.399 -13446.399 -13532.734 -13532.734 334.12405 334.12405 31337.94 31337.94 -550.23454 -550.23454 Loop time of 54.0967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.027 hours/ns, 18.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.958 | 53.958 | 53.958 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032374 | 0.032374 | 0.032374 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091394 | 0.091394 | 0.091394 | 0.0 | 0.17 Other | | 0.01497 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272128.0 ave 272128 max 272128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272128 Ave neighs/atom = 136.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.050998544075, Press = -0.827229482676597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13446.399 -13446.399 -13532.734 -13532.734 334.12405 334.12405 31337.94 31337.94 -550.23454 -550.23454 137000 -13444.835 -13444.835 -13530.269 -13530.269 330.64 330.64 31323.512 31323.512 843.43857 843.43857 Loop time of 54.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.063 | 54.063 | 54.063 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032495 | 0.032495 | 0.032495 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.089044 | 0.089044 | 0.089044 | 0.0 | 0.16 Other | | 0.0117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272162.0 ave 272162 max 272162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272162 Ave neighs/atom = 136.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.058215538167, Press = -0.911249618751576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13444.835 -13444.835 -13530.269 -13530.269 330.64 330.64 31323.512 31323.512 843.43857 843.43857 138000 -13445.604 -13445.604 -13532.113 -13532.113 334.80164 334.80164 31303.939 31303.939 2232.4003 2232.4003 Loop time of 54.4653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.360 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.332 | 54.332 | 54.332 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032635 | 0.032635 | 0.032635 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089004 | 0.089004 | 0.089004 | 0.0 | 0.16 Other | | 0.01179 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272160.0 ave 272160 max 272160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272160 Ave neighs/atom = 136.08000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.052362284332, Press = -0.616292633103498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13445.604 -13445.604 -13532.113 -13532.113 334.80164 334.80164 31303.939 31303.939 2232.4003 2232.4003 139000 -13446.081 -13446.081 -13529.918 -13529.918 324.45628 324.45628 31328.866 31328.866 613.49587 613.49587 Loop time of 54.1815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.050 hours/ns, 18.456 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.049 | 54.049 | 54.049 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088784 | 0.088784 | 0.088784 | 0.0 | 0.16 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272224.0 ave 272224 max 272224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272224 Ave neighs/atom = 136.11200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31335.026915254 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0