# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917642831802*${_u_distance} variable latticeconst_converted equal 3.5213917642831802*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139176428318 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9620060214 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*${_u_distance}) variable V0_metal equal 43665.9620060214/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9620060214*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9620060214 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.962 43665.962 3453.7659 3453.7659 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 Loop time of 82.9815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.050 hours/ns, 12.051 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.728 | 82.728 | 82.728 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.05 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.24 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.971 -17508.971 -17649.434 -17649.434 271.73443 271.73443 44083.462 44083.462 -1169.063 -1169.063 2000 -17516.528 -17516.528 -17662.124 -17662.124 281.66505 281.66505 44038.279 44038.279 -153.17184 -153.17184 Loop time of 89.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.870 hours/ns, 11.169 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.299 | 89.299 | 89.299 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15669 | 0.15669 | 0.15669 | 0.0 | 0.18 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314136.0 ave 314136 max 314136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314136 Ave neighs/atom = 78.534000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17516.528 -17516.528 -17662.124 -17662.124 281.66505 281.66505 44038.279 44038.279 -153.17184 -153.17184 3000 -17516.778 -17516.778 -17657.765 -17657.765 272.74969 272.74969 44026.265 44026.265 650.90516 650.90516 Loop time of 87.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.291 hours/ns, 11.435 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.206 | 87.206 | 87.206 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066932 | 0.066932 | 0.066932 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.15632 | 0.15632 | 0.15632 | 0.0 | 0.18 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314152.0 ave 314152 max 314152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314152 Ave neighs/atom = 78.538000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.778 -17516.778 -17657.765 -17657.765 272.74969 272.74969 44026.265 44026.265 650.90516 650.90516 4000 -17514.183 -17514.183 -17651.621 -17651.621 265.88268 265.88268 44055.409 44055.409 -143.57786 -143.57786 Loop time of 87.9009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.417 hours/ns, 11.376 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.641 | 87.641 | 87.641 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036731 | 0.036731 | 0.036731 | 0.0 | 0.04 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.20514 | 0.20514 | 0.20514 | 0.0 | 0.23 Other | | 0.01806 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17514.183 -17514.183 -17651.621 -17651.621 265.88268 265.88268 44055.409 44055.409 -143.57786 -143.57786 5000 -17518.467 -17518.467 -17658.42 -17658.42 270.74738 270.74738 44030.729 44030.729 441.09315 441.09315 Loop time of 88.7002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.639 hours/ns, 11.274 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.41 | 88.41 | 88.41 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056703 | 0.056703 | 0.056703 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17556 | 0.17556 | 0.17556 | 0.0 | 0.20 Other | | 0.05839 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314204.0 ave 314204 max 314204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314204 Ave neighs/atom = 78.551000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.212812074649, Press = -265.065142877417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.467 -17518.467 -17658.42 -17658.42 270.74738 270.74738 44030.729 44030.729 441.09315 441.09315 6000 -17513.288 -17513.288 -17656.062 -17656.062 276.20463 276.20463 44043.175 44043.175 70.40067 70.40067 Loop time of 88.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.562 hours/ns, 11.309 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.117 | 88.117 | 88.117 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059136 | 0.059136 | 0.059136 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.22712 | 0.22712 | 0.22712 | 0.0 | 0.26 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314052.0 ave 314052 max 314052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314052 Ave neighs/atom = 78.513000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.836228962584, Press = 12.0351088138284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17513.288 -17513.288 -17656.062 -17656.062 276.20463 276.20463 44043.175 44043.175 70.40067 70.40067 7000 -17517.755 -17517.755 -17657.033 -17657.033 269.44349 269.44349 44077.84 44077.84 -1536.2251 -1536.2251 Loop time of 87.2299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.231 hours/ns, 11.464 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.941 | 86.941 | 86.941 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 0.27 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314186.0 ave 314186 max 314186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314186 Ave neighs/atom = 78.546500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.990442415734, Press = -21.193852275259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.755 -17517.755 -17657.033 -17657.033 269.44349 269.44349 44077.84 44077.84 -1536.2251 -1536.2251 8000 -17515.635 -17515.635 -17656.184 -17656.184 271.90232 271.90232 43983.143 43983.143 2566.6832 2566.6832 Loop time of 85.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.875 hours/ns, 11.635 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.685 | 85.685 | 85.685 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.21056 | 0.21056 | 0.21056 | 0.0 | 0.24 Other | | 0.01794 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313968.0 ave 313968 max 313968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313968 Ave neighs/atom = 78.492000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892055003866, Press = -7.11795384621104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.635 -17515.635 -17656.184 -17656.184 271.90232 271.90232 43983.143 43983.143 2566.6832 2566.6832 9000 -17521.29 -17521.29 -17659.323 -17659.323 267.0347 267.0347 44056.66 44056.66 -855.75198 -855.75198 Loop time of 86.3098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.975 hours/ns, 11.586 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.014 | 86.014 | 86.014 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056898 | 0.056898 | 0.056898 | 0.0 | 0.07 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.22056 | 0.22056 | 0.22056 | 0.0 | 0.26 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314168.0 ave 314168 max 314168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314168 Ave neighs/atom = 78.542000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.451852888614, Press = 6.15507822623166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17521.29 -17521.29 -17659.323 -17659.323 267.0347 267.0347 44056.66 44056.66 -855.75198 -855.75198 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 Loop time of 88.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.455 hours/ns, 11.359 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.744 | 87.744 | 87.744 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077153 | 0.077153 | 0.077153 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.20 Other | | 0.03857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.451610729624, Press = -7.46109428833205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17514.946 -17514.946 -17656.229 -17656.229 273.32104 273.32104 44048.45 44048.45 -183.94571 -183.94571 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 Loop time of 92.9849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.829 hours/ns, 10.754 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.713 | 92.713 | 92.713 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037075 | 0.037075 | 0.037075 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.21 Other | | 0.03822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314062.0 ave 314062 max 314062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314062 Ave neighs/atom = 78.515500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.51194113724, Press = -1.03532873756152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17516.833 -17516.833 -17656.533 -17656.533 270.25901 270.25901 44030.718 44030.718 558.34081 558.34081 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 Loop time of 88.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.481 hours/ns, 11.347 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.798 | 87.798 | 87.798 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05728 | 0.05728 | 0.05728 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.25756 | 0.25756 | 0.25756 | 0.0 | 0.29 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314064.0 ave 314064 max 314064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314064 Ave neighs/atom = 78.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.68729959795, Press = -1.98126657697229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17512.882 -17512.882 -17652.608 -17652.608 270.3099 270.3099 44054.71 44054.71 -163.55712 -163.55712 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573408 -55.573408 Loop time of 78.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.822 | 77.822 | 77.822 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.23 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314068.0 ave 314068 max 314068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314068 Ave neighs/atom = 78.517000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.806110315537, Press = -5.73985510821291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.215 -17516.215 -17657.89 -17657.89 274.08054 274.08054 44043.543 44043.543 -55.573408 -55.573408 14000 -17512.915 -17512.915 -17655.635 -17655.635 276.10185 276.10185 44012.035 44012.035 1484.3943 1484.3943 Loop time of 79.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.394 | 79.394 | 79.394 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036808 | 0.036808 | 0.036808 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.23 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962.0 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.490500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.969387629122, Press = 1.32234737225262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17512.915 -17512.915 -17655.635 -17655.635 276.10185 276.10185 44012.035 44012.035 1484.3943 1484.3943 15000 -17516.076 -17516.076 -17654.811 -17654.811 268.39172 268.39172 44085.447 44085.447 -1632.2772 -1632.2772 Loop time of 79.0745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.965 hours/ns, 12.646 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.838 | 78.838 | 78.838 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03711 | 0.03711 | 0.03711 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1813 | 0.1813 | 0.1813 | 0.0 | 0.23 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857977948327, Press = -0.258299017116149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17516.076 -17516.076 -17654.811 -17654.811 268.39172 268.39172 44085.447 44085.447 -1632.2772 -1632.2772 16000 -17519.431 -17519.431 -17660.145 -17660.145 272.22188 272.22188 44017.209 44017.209 823.03129 823.03129 Loop time of 80.0687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.241 hours/ns, 12.489 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.852 | 79.852 | 79.852 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.20 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313966.0 ave 313966 max 313966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313966 Ave neighs/atom = 78.491500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.827700380202, Press = -4.8849527475957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17519.431 -17519.431 -17660.145 -17660.145 272.22188 272.22188 44017.209 44017.209 823.03129 823.03129 17000 -17512.918 -17512.918 -17655.685 -17655.685 276.19205 276.19205 44030.213 44030.213 748.2492 748.2492 Loop time of 80.1494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.264 hours/ns, 12.477 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.874 | 79.874 | 79.874 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.22033 | 0.22033 | 0.22033 | 0.0 | 0.27 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314008.0 ave 314008 max 314008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314008 Ave neighs/atom = 78.502000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.746465282954, Press = 1.40984883321742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17512.918 -17512.918 -17655.685 -17655.685 276.19205 276.19205 44030.213 44030.213 748.2492 748.2492 18000 -17519.702 -17519.702 -17659.645 -17659.645 270.72936 270.72936 44065.133 44065.133 -1110.6288 -1110.6288 Loop time of 78.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.870 hours/ns, 12.701 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.496 | 78.496 | 78.496 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.18036 | 0.18036 | 0.18036 | 0.0 | 0.23 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314078.0 ave 314078 max 314078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314078 Ave neighs/atom = 78.519500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.726323684531, Press = -1.85519241920855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17519.702 -17519.702 -17659.645 -17659.645 270.72936 270.72936 44065.133 44065.133 -1110.6288 -1110.6288 19000 -17514.79 -17514.79 -17656.208 -17656.208 273.58212 273.58212 44035.223 44035.223 442.68665 442.68665 Loop time of 80.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.468 hours/ns, 12.363 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.618 | 80.618 | 80.618 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037124 | 0.037124 | 0.037124 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 0.26 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313802.0 ave 313802 max 313802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313802 Ave neighs/atom = 78.450500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.652073607892, Press = -1.78043020999453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.79 -17514.79 -17656.208 -17656.208 273.58212 273.58212 44035.223 44035.223 442.68665 442.68665 20000 -17522.883 -17522.883 -17658.878 -17658.878 263.09118 263.09118 44034.682 44034.682 9.8283199 9.8283199 Loop time of 78.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.790 hours/ns, 12.748 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.219 | 78.219 | 78.219 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.22 Other | | 0.0194 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314100.0 ave 314100 max 314100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314100 Ave neighs/atom = 78.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.596999121218, Press = -0.378993447541552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17522.883 -17522.883 -17658.878 -17658.878 263.09118 263.09118 44034.682 44034.682 9.8283199 9.8283199 21000 -17512.89 -17512.89 -17657.679 -17657.679 280.10373 280.10373 44057.752 44057.752 -554.27336 -554.27336 Loop time of 78.9577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.723 | 78.723 | 78.723 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036893 | 0.036893 | 0.036893 | 0.0 | 0.05 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.17999 | 0.17999 | 0.17999 | 0.0 | 0.23 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314028.0 ave 314028 max 314028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314028 Ave neighs/atom = 78.507000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.580539341126, Press = -2.40921298359635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17512.89 -17512.89 -17657.679 -17657.679 280.10373 280.10373 44057.752 44057.752 -554.27336 -554.27336 22000 -17519.041 -17519.041 -17660.455 -17660.455 273.5751 273.5751 43998.836 43998.836 1551.6648 1551.6648 Loop time of 78.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.798 hours/ns, 12.743 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.218 | 78.218 | 78.218 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056591 | 0.056591 | 0.056591 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.18021 | 0.18021 | 0.18021 | 0.0 | 0.23 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.600802339383, Press = -0.661391132791644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17519.041 -17519.041 -17660.455 -17660.455 273.5751 273.5751 43998.836 43998.836 1551.6648 1551.6648 23000 -17513.268 -17513.268 -17654.708 -17654.708 273.62429 273.62429 44079.197 44079.197 -1299.5267 -1299.5267 Loop time of 81.7268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.702 hours/ns, 12.236 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.511 | 81.511 | 81.511 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03709 | 0.03709 | 0.03709 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.20 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.688754258293, Press = 0.972568837187043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17513.268 -17513.268 -17654.708 -17654.708 273.62429 273.62429 44079.197 44079.197 -1299.5267 -1299.5267 24000 -17517.928 -17517.928 -17657.306 -17657.306 269.63554 269.63554 44043.949 44043.949 -148.35246 -148.35246 Loop time of 78.103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.695 hours/ns, 12.804 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.846 | 77.846 | 77.846 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20109 | 0.20109 | 0.20109 | 0.0 | 0.26 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313946.0 ave 313946 max 313946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313946 Ave neighs/atom = 78.486500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.749950796506, Press = -3.88479241877267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17517.928 -17517.928 -17657.306 -17657.306 269.63554 269.63554 44043.949 44043.949 -148.35246 -148.35246 25000 -17512.879 -17512.879 -17657.178 -17657.178 279.15653 279.15653 44017.126 44017.126 1146.3154 1146.3154 Loop time of 78.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.898 hours/ns, 12.685 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.595 | 78.595 | 78.595 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 0.23 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314024.0 ave 314024 max 314024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314024 Ave neighs/atom = 78.506000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.741020115905, Press = 0.139500505978105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17512.879 -17512.879 -17657.178 -17657.178 279.15653 279.15653 44017.126 44017.126 1146.3154 1146.3154 26000 -17516.953 -17516.953 -17658.522 -17658.522 273.87359 273.87359 44058.946 44058.946 -807.30897 -807.30897 Loop time of 79.2861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.024 hours/ns, 12.613 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.048 | 79.048 | 79.048 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.23 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314044.0 ave 314044 max 314044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314044 Ave neighs/atom = 78.511000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.763839100207, Press = -0.870320675704432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17516.953 -17516.953 -17658.522 -17658.522 273.87359 273.87359 44058.946 44058.946 -807.30897 -807.30897 27000 -17514.917 -17514.917 -17655.078 -17655.078 271.15096 271.15096 44024.06 44024.06 932.47583 932.47583 Loop time of 78.7637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.509 | 78.509 | 78.509 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036857 | 0.036857 | 0.036857 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17954 | 0.17954 | 0.17954 | 0.0 | 0.23 Other | | 0.03822 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313948.0 ave 313948 max 313948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313948 Ave neighs/atom = 78.487000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823391620652, Press = -1.13027306778317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17514.917 -17514.917 -17655.078 -17655.078 271.15096 271.15096 44024.06 44024.06 932.47583 932.47583 28000 -17515.521 -17515.521 -17657.434 -17657.434 274.54091 274.54091 44054.954 44054.954 -508.32063 -508.32063 Loop time of 73.2587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.350 hours/ns, 13.650 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.045 | 73.045 | 73.045 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036764 | 0.036764 | 0.036764 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.22 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314104.0 ave 314104 max 314104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314104 Ave neighs/atom = 78.526000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843055424498, Press = 0.36400887087565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17515.521 -17515.521 -17657.434 -17657.434 274.54091 274.54091 44054.954 44054.954 -508.32063 -508.32063 29000 -17518.39 -17518.39 -17659.303 -17659.303 272.60522 272.60522 44060.544 44060.544 -937.1409 -937.1409 Loop time of 74.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.723 hours/ns, 13.404 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.386 | 74.386 | 74.386 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037106 | 0.037106 | 0.037106 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.22 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314016.0 ave 314016 max 314016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314016 Ave neighs/atom = 78.504000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919027986801, Press = -2.1512079725783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17518.39 -17518.39 -17659.303 -17659.303 272.60522 272.60522 44060.544 44060.544 -937.1409 -937.1409 30000 -17515.254 -17515.254 -17655.872 -17655.872 272.0355 272.0355 44009.692 44009.692 1419.3297 1419.3297 Loop time of 71.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.878 hours/ns, 13.974 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.348 | 71.348 | 71.348 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036557 | 0.036557 | 0.036557 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1601 | 0.1601 | 0.1601 | 0.0 | 0.22 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314014.0 ave 314014 max 314014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314014 Ave neighs/atom = 78.503500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90405382871, Press = -0.568376182720124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17515.254 -17515.254 -17655.872 -17655.872 272.0355 272.0355 44009.692 44009.692 1419.3297 1419.3297 31000 -17519.893 -17519.893 -17662.323 -17662.323 275.54099 275.54099 44067.407 44067.407 -1515.8621 -1515.8621 Loop time of 68.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.157 hours/ns, 14.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.747 | 68.747 | 68.747 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036833 | 0.036833 | 0.036833 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.24 Other | | 0.01811 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.848663232314, Press = -0.0738576732217215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17519.893 -17519.893 -17662.323 -17662.323 275.54099 275.54099 44067.407 44067.407 -1515.8621 -1515.8621 32000 -17515.769 -17515.769 -17657.578 -17657.578 274.33791 274.33791 44033.066 44033.066 350.96128 350.96128 Loop time of 69.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.212 hours/ns, 14.459 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.947 | 68.947 | 68.947 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03674 | 0.03674 | 0.03674 | 0.0 | 0.05 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.23 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313934.0 ave 313934 max 313934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313934 Ave neighs/atom = 78.483500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.823115908465, Press = -2.3080277231353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17515.769 -17515.769 -17657.578 -17657.578 274.33791 274.33791 44033.066 44033.066 350.96128 350.96128 33000 -17516.476 -17516.476 -17656.083 -17656.083 270.07908 270.07908 44017.703 44017.703 1124.5338 1124.5338 Loop time of 68.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.619 | 68.619 | 68.619 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03664 | 0.03664 | 0.03664 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.23 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313982.0 ave 313982 max 313982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313982 Ave neighs/atom = 78.495500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.769225997937, Press = 0.909800760570527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17516.476 -17516.476 -17656.083 -17656.083 270.07908 270.07908 44017.703 44017.703 1124.5338 1124.5338 34000 -17518.052 -17518.052 -17660.145 -17660.145 274.88811 274.88811 44084.051 44084.051 -1977.2656 -1977.2656 Loop time of 68.381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.995 hours/ns, 14.624 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.167 | 68.167 | 68.167 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036749 | 0.036749 | 0.036749 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.159 | 0.159 | 0.159 | 0.0 | 0.23 Other | | 0.01835 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314122.0 ave 314122 max 314122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314122 Ave neighs/atom = 78.530500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7756604949, Press = -1.23878200897311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17518.052 -17518.052 -17660.145 -17660.145 274.88811 274.88811 44084.051 44084.051 -1977.2656 -1977.2656 35000 -17515.571 -17515.571 -17654.087 -17654.087 267.96809 267.96809 44022.443 44022.443 979.22263 979.22263 Loop time of 68.4345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.010 hours/ns, 14.613 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.221 | 68.221 | 68.221 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.23 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313870.0 ave 313870 max 313870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313870 Ave neighs/atom = 78.467500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.716374264762, Press = -1.10212179363368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.571 -17515.571 -17654.087 -17654.087 267.96809 267.96809 44022.443 44022.443 979.22263 979.22263 36000 -17517.922 -17517.922 -17657.796 -17657.796 270.59634 270.59634 44046.298 44046.298 -201.87506 -201.87506 Loop time of 68.8105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.114 hours/ns, 14.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.597 | 68.597 | 68.597 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036584 | 0.036584 | 0.036584 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 0.23 Other | | 0.01816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712293961924, Press = -0.329574125582474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17517.922 -17517.922 -17657.796 -17657.796 270.59634 270.59634 44046.298 44046.298 -201.87506 -201.87506 37000 -17514.208 -17514.208 -17657.392 -17657.392 276.99965 276.99965 44051.015 44051.015 -353.97644 -353.97644 Loop time of 66.4357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.227 | 66.227 | 66.227 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035649 | 0.035649 | 0.035649 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.23 Other | | 0.01747 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.70950060274, Press = -1.21226859732013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17514.208 -17514.208 -17657.392 -17657.392 276.99965 276.99965 44051.015 44051.015 -353.97644 -353.97644 38000 -17518.346 -17518.346 -17656.642 -17656.642 267.54205 267.54205 44010.354 44010.354 1274.9503 1274.9503 Loop time of 65.8416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.289 hours/ns, 15.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.633 | 65.633 | 65.633 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035598 | 0.035598 | 0.035598 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.24 Other | | 0.01753 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313968.0 ave 313968 max 313968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313968 Ave neighs/atom = 78.492000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.662501607085, Press = -0.239698748192315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17518.346 -17518.346 -17656.642 -17656.642 267.54205 267.54205 44010.354 44010.354 1274.9503 1274.9503 39000 -17516.514 -17516.514 -17655.933 -17655.933 269.71429 269.71429 44107.456 44107.456 -2647.2777 -2647.2777 Loop time of 65.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.182 hours/ns, 15.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.245 | 65.245 | 65.245 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.24 Other | | 0.01749 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.65909784959, Press = 0.174364403009547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.514 -17516.514 -17655.933 -17655.933 269.71429 269.71429 44107.456 44107.456 -2647.2777 -2647.2777 40000 -17515.92 -17515.92 -17655.508 -17655.508 270.04191 270.04191 44029.22 44029.22 595.40681 595.40681 Loop time of 66.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.348 hours/ns, 15.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.843 | 65.843 | 65.843 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.24 Other | | 0.0177 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313964.0 ave 313964 max 313964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313964 Ave neighs/atom = 78.491000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.617349991835, Press = -2.37120087915182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17515.92 -17515.92 -17655.508 -17655.508 270.04191 270.04191 44029.22 44029.22 595.40681 595.40681 41000 -17518.41 -17518.41 -17658.098 -17658.098 270.23544 270.23544 44011.454 44011.454 1074.2901 1074.2901 Loop time of 65.636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.428 | 65.428 | 65.428 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15505 | 0.15505 | 0.15505 | 0.0 | 0.24 Other | | 0.01756 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314088.0 ave 314088 max 314088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314088 Ave neighs/atom = 78.522000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.622099191356, Press = 0.404536535087895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.41 -17518.41 -17658.098 -17658.098 270.23544 270.23544 44011.454 44011.454 1074.2901 1074.2901 42000 -17512.603 -17512.603 -17655.341 -17655.341 276.13559 276.13559 44083.77 44083.77 -1608.5872 -1608.5872 Loop time of 66.4583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.461 hours/ns, 15.047 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.249 | 66.249 | 66.249 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15578 | 0.15578 | 0.15578 | 0.0 | 0.23 Other | | 0.0177 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.643498341468, Press = -0.756759391324871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17512.603 -17512.603 -17655.341 -17655.341 276.13559 276.13559 44083.77 44083.77 -1608.5872 -1608.5872 43000 -17516.705 -17516.705 -17657.712 -17657.712 272.78768 272.78768 44014.298 44014.298 1120.0198 1120.0198 Loop time of 65.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.323 hours/ns, 15.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.752 | 65.752 | 65.752 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.24 Other | | 0.01742 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680333582388, Press = -1.04796771448601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17516.705 -17516.705 -17657.712 -17657.712 272.78768 272.78768 44014.298 44014.298 1120.0198 1120.0198 44000 -17519.302 -17519.302 -17658.671 -17658.671 269.6191 269.6191 44034.328 44034.328 156.0081 156.0081 Loop time of 65.431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.175 hours/ns, 15.283 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.22 | 65.22 | 65.22 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035648 | 0.035648 | 0.035648 | 0.0 | 0.05 Output | 5.92e-05 | 5.92e-05 | 5.92e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.24 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313978.0 ave 313978 max 313978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313978 Ave neighs/atom = 78.494500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712072965748, Press = -0.0564563515195928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.302 -17519.302 -17658.671 -17658.671 269.6191 269.6191 44034.328 44034.328 156.0081 156.0081 45000 -17515.15 -17515.15 -17655.728 -17655.728 271.95691 271.95691 44055.625 44055.625 -431.14552 -431.14552 Loop time of 66.0213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.812 | 65.812 | 65.812 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313994.0 ave 313994 max 313994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313994 Ave neighs/atom = 78.498500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.721061468199, Press = -0.75791294018131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.15 -17515.15 -17655.728 -17655.728 271.95691 271.95691 44055.625 44055.625 -431.14552 -431.14552 46000 -17517.198 -17517.198 -17657.758 -17657.758 271.92159 271.92159 44019.153 44019.153 854.39133 854.39133 Loop time of 66.0626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.853 | 65.853 | 65.853 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.05 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 0.24 Other | | 0.01739 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.731860759944, Press = -0.560630909881404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17517.198 -17517.198 -17657.758 -17657.758 271.92159 271.92159 44019.153 44019.153 854.39133 854.39133 47000 -17514.552 -17514.552 -17656.086 -17656.086 273.80643 273.80643 44057.491 44057.491 -589.60443 -589.60443 Loop time of 66.0793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.355 hours/ns, 15.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.869 | 65.869 | 65.869 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036141 | 0.036141 | 0.036141 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.24 Other | | 0.01734 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314014.0 ave 314014 max 314014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314014 Ave neighs/atom = 78.503500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.715823471302, Press = 0.196101906330996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17514.552 -17514.552 -17656.086 -17656.086 273.80643 273.80643 44057.491 44057.491 -589.60443 -589.60443 48000 -17518.229 -17518.229 -17659.087 -17659.087 272.50059 272.50059 44066.053 44066.053 -1180.4237 -1180.4237 Loop time of 65.7267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.257 hours/ns, 15.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.515 | 65.515 | 65.515 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.24 Other | | 0.01723 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313986.0 ave 313986 max 313986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313986 Ave neighs/atom = 78.496500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.704583607397, Press = -2.01074830631266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17518.229 -17518.229 -17659.087 -17659.087 272.50059 272.50059 44066.053 44066.053 -1180.4237 -1180.4237 49000 -17513.173 -17513.173 -17656.325 -17656.325 276.93724 276.93724 43988.71 43988.71 2276.7186 2276.7186 Loop time of 64.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.048 hours/ns, 15.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.766 | 64.766 | 64.766 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.24 Other | | 0.01724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313904.0 ave 313904 max 313904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313904 Ave neighs/atom = 78.476000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.715684306115, Press = -0.1237224873235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.173 -17513.173 -17656.325 -17656.325 276.93724 276.93724 43988.71 43988.71 2276.7186 2276.7186 50000 -17517.844 -17517.844 -17658.595 -17658.595 272.29157 272.29157 44073.208 44073.208 -1433.2747 -1433.2747 Loop time of 65.6685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.241 hours/ns, 15.228 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.46 | 65.46 | 65.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15519 | 0.15519 | 0.15519 | 0.0 | 0.24 Other | | 0.0173 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314230.0 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.557500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774155716995, Press = -0.0941010233519852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17517.844 -17517.844 -17658.595 -17658.595 272.29157 272.29157 44073.208 44073.208 -1433.2747 -1433.2747 51000 -17516.332 -17516.332 -17658.059 -17658.059 274.1807 274.1807 44034.221 44034.221 175.01955 175.01955 Loop time of 66.0985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.361 hours/ns, 15.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.888 | 65.888 | 65.888 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036115 | 0.036115 | 0.036115 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15645 | 0.15645 | 0.15645 | 0.0 | 0.24 Other | | 0.01749 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313868.0 ave 313868 max 313868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313868 Ave neighs/atom = 78.467000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.785669383983, Press = -1.12730881873445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.332 -17516.332 -17658.059 -17658.059 274.1807 274.1807 44034.221 44034.221 175.01955 175.01955 52000 -17515.543 -17515.543 -17658.945 -17658.945 277.42091 277.42091 44024.796 44024.796 630.11668 630.11668 Loop time of 65.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.272 hours/ns, 15.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.572 | 65.572 | 65.572 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.15487 | 0.15487 | 0.15487 | 0.0 | 0.24 Other | | 0.01731 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.79103444813, Press = 0.000162656923747279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17515.543 -17515.543 -17658.945 -17658.945 277.42091 277.42091 44024.796 44024.796 630.11668 630.11668 53000 -17518.384 -17518.384 -17657.629 -17657.629 269.37861 269.37861 44072.374 44072.374 -1348.39 -1348.39 Loop time of 66.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 1.302 ns/day, 18.431 hours/ns, 15.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.141 | 66.141 | 66.141 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036073 | 0.036073 | 0.036073 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.24 Other | | 0.01736 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314012.0 ave 314012 max 314012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314012 Ave neighs/atom = 78.503000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.797721993851, Press = -0.506280165640741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17518.384 -17518.384 -17657.629 -17657.629 269.37861 269.37861 44072.374 44072.374 -1348.39 -1348.39 54000 -17512.782 -17512.782 -17654.262 -17654.262 273.7027 273.7027 44017.875 44017.875 1316.1787 1316.1787 Loop time of 65.899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.305 hours/ns, 15.175 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.69 | 65.69 | 65.69 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.05 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313954.0 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.488500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.818999191879, Press = -1.31073277994642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17512.782 -17512.782 -17654.262 -17654.262 273.7027 273.7027 44017.875 44017.875 1316.1787 1316.1787 55000 -17516.907 -17516.907 -17656.192 -17656.192 269.45556 269.45556 44017.545 44017.545 1070.5299 1070.5299 Loop time of 65.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.506 | 65.506 | 65.506 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.24 Other | | 0.0174 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833534580189, Press = 1.07672830583765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17516.907 -17516.907 -17656.192 -17656.192 269.45556 269.45556 44017.545 44017.545 1070.5299 1070.5299 56000 -17511.941 -17511.941 -17654.439 -17654.439 275.67291 275.67291 44100.646 44100.646 -2111.0663 -2111.0663 Loop time of 64.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.966 hours/ns, 15.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.469 | 64.469 | 64.469 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.24 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874949518298, Press = -0.920120235154233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17511.941 -17511.941 -17654.439 -17654.439 275.67291 275.67291 44100.646 44100.646 -2111.0663 -2111.0663 57000 -17518.281 -17518.281 -17659.071 -17659.071 272.36623 272.36623 44021.104 44021.104 681.7833 681.7833 Loop time of 65.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.210 hours/ns, 15.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.348 | 65.348 | 65.348 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.05 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313912.0 ave 313912 max 313912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313912 Ave neighs/atom = 78.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894510256006, Press = -0.553858950910463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17518.281 -17518.281 -17659.071 -17659.071 272.36623 272.36623 44021.104 44021.104 681.7833 681.7833 58000 -17512.457 -17512.457 -17655.231 -17655.231 276.20614 276.20614 44044.012 44044.012 120.05298 120.05298 Loop time of 65.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.312 hours/ns, 15.169 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.714 | 65.714 | 65.714 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035777 | 0.035777 | 0.035777 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 0.24 Other | | 0.01731 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042.0 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.510500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925657633113, Press = -0.0232591792070381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.457 -17512.457 -17655.231 -17655.231 276.20614 276.20614 44044.012 44044.012 120.05298 120.05298 59000 -17516.05 -17516.05 -17655.861 -17655.861 270.47295 270.47295 44069.587 44069.587 -1108.1315 -1108.1315 Loop time of 65.8606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.295 hours/ns, 15.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.653 | 65.653 | 65.653 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.24 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925117167505, Press = -0.500775727214455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17516.05 -17516.05 -17655.861 -17655.861 270.47295 270.47295 44069.587 44069.587 -1108.1315 -1108.1315 60000 -17517.028 -17517.028 -17658.671 -17658.671 274.01743 274.01743 44015.951 44015.951 1014.4779 1014.4779 Loop time of 65.3373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.05 Output | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314020.0 ave 314020 max 314020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314020 Ave neighs/atom = 78.505000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955706147164, Press = -1.24333955542484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17517.028 -17517.028 -17658.671 -17658.671 274.01743 274.01743 44015.951 44015.951 1014.4779 1014.4779 61000 -17515.086 -17515.086 -17657.027 -17657.027 274.59286 274.59286 44023.021 44023.021 803.53615 803.53615 Loop time of 65.9472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.319 hours/ns, 15.164 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.738 | 65.738 | 65.738 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.06 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314042.0 ave 314042 max 314042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314042 Ave neighs/atom = 78.510500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.947160977779, Press = 0.802063503932387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17515.086 -17515.086 -17657.027 -17657.027 274.59286 274.59286 44023.021 44023.021 803.53615 803.53615 62000 -17520.072 -17520.072 -17659.381 -17659.381 269.50384 269.50384 44083.374 44083.374 -1969.3044 -1969.3044 Loop time of 65.5382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.205 hours/ns, 15.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.329 | 65.329 | 65.329 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.15554 | 0.15554 | 0.15554 | 0.0 | 0.24 Other | | 0.01729 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314074.0 ave 314074 max 314074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314074 Ave neighs/atom = 78.518500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926357985185, Press = -0.763370986913959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17520.072 -17520.072 -17659.381 -17659.381 269.50384 269.50384 44083.374 44083.374 -1969.3044 -1969.3044 63000 -17514.226 -17514.226 -17656.88 -17656.88 275.97523 275.97523 44013.578 44013.578 1210.903 1210.903 Loop time of 66.2804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.411 hours/ns, 15.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.07 | 66.07 | 66.07 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 0.24 Other | | 0.01755 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313918.0 ave 313918 max 313918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313918 Ave neighs/atom = 78.479500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910349157424, Press = -0.614760526954774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17514.226 -17514.226 -17656.88 -17656.88 275.97523 275.97523 44013.578 44013.578 1210.903 1210.903 64000 -17513.006 -17513.006 -17656.284 -17656.284 277.1803 277.1803 44049.259 44049.259 -175.74205 -175.74205 Loop time of 64.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.743 | 64.743 | 64.743 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.24 Other | | 0.01722 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314032.0 ave 314032 max 314032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314032 Ave neighs/atom = 78.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903894654083, Press = 0.251046932206856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17513.006 -17513.006 -17656.284 -17656.284 277.1803 277.1803 44049.259 44049.259 -175.74205 -175.74205 65000 -17513.046 -17513.046 -17656.697 -17656.697 277.90131 277.90131 44070.902 44070.902 -1104.7058 -1104.7058 Loop time of 66.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.492 hours/ns, 15.021 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.359 | 66.359 | 66.359 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.24 Other | | 0.01743 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048.0 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926604494604, Press = -0.86833978525263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.046 -17513.046 -17656.697 -17656.697 277.90131 277.90131 44070.902 44070.902 -1104.7058 -1104.7058 66000 -17518.172 -17518.172 -17657.702 -17657.702 269.9312 269.9312 43994.339 43994.339 1865.7511 1865.7511 Loop time of 65.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.243 hours/ns, 15.227 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.465 | 65.465 | 65.465 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035865 | 0.035865 | 0.035865 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.24 Other | | 0.01756 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313962.0 ave 313962 max 313962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313962 Ave neighs/atom = 78.490500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940062645239, Press = -0.295753176874884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17518.172 -17518.172 -17657.702 -17657.702 269.9312 269.9312 43994.339 43994.339 1865.7511 1865.7511 67000 -17516.905 -17516.905 -17657.208 -17657.208 271.42523 271.42523 44067.45 44067.45 -1051.8836 -1051.8836 Loop time of 65.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.307 hours/ns, 15.173 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.695 | 65.695 | 65.695 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.24 Other | | 0.01752 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314200.0 ave 314200 max 314200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314200 Ave neighs/atom = 78.550000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946339171947, Press = 0.21722395877168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17516.905 -17516.905 -17657.208 -17657.208 271.42523 271.42523 44067.45 44067.45 -1051.8836 -1051.8836 68000 -17515.906 -17515.906 -17657.154 -17657.154 273.254 273.254 44051.287 44051.287 -398.85629 -398.85629 Loop time of 65.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.196 hours/ns, 15.266 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.297 | 65.297 | 65.297 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 0.24 Other | | 0.01726 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 313898.0 ave 313898 max 313898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313898 Ave neighs/atom = 78.474500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.917240148915, Press = -1.06095500508237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.906 -17515.906 -17657.154 -17657.154 273.254 273.254 44051.287 44051.287 -398.85629 -398.85629 69000 -17518.098 -17518.098 -17657.541 -17657.541 269.76227 269.76227 44012.533 44012.533 1253.466 1253.466 Loop time of 65.9451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.318 hours/ns, 15.164 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.736 | 65.736 | 65.736 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15606 | 0.15606 | 0.15606 | 0.0 | 0.24 Other | | 0.01732 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314004.0 ave 314004 max 314004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314004 Ave neighs/atom = 78.501000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916778231437, Press = -0.0730812122324678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17518.098 -17518.098 -17657.541 -17657.541 269.76227 269.76227 44012.533 44012.533 1253.466 1253.466 70000 -17516.076 -17516.076 -17657.054 -17657.054 272.73102 272.73102 44051.032 44051.032 -389.89376 -389.89376 Loop time of 65.42 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.172 hours/ns, 15.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.211 | 65.211 | 65.211 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035883 | 0.035883 | 0.035883 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.24 Other | | 0.01741 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910972964848, Press = -0.298716124862233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17516.076 -17516.076 -17657.054 -17657.054 272.73102 272.73102 44051.032 44051.032 -389.89376 -389.89376 71000 -17516.779 -17516.779 -17658.064 -17658.064 273.32618 273.32618 44043.231 44043.231 -165.30712 -165.30712 Loop time of 64.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.029 hours/ns, 15.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.697 | 64.697 | 64.697 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.24 Other | | 0.01725 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314048.0 ave 314048 max 314048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314048 Ave neighs/atom = 78.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910756636928, Press = -0.382687145801074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17516.779 -17516.779 -17658.064 -17658.064 273.32618 273.32618 44043.231 44043.231 -165.30712 -165.30712 72000 -17511.327 -17511.327 -17653.345 -17653.345 274.74204 274.74204 44031.2 44031.2 812.72472 812.72472 Loop time of 65.7043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.496 | 65.496 | 65.496 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.24 Other | | 0.01726 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314006.0 ave 314006 max 314006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314006 Ave neighs/atom = 78.501500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92810332907, Press = -0.309081015694159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17511.327 -17511.327 -17653.345 -17653.345 274.74204 274.74204 44031.2 44031.2 812.72472 812.72472 73000 -17516.381 -17516.381 -17656.451 -17656.451 270.97649 270.97649 44078.637 44078.637 -1479.1621 -1479.1621 Loop time of 64.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.737 | 64.737 | 64.737 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.24 Other | | 0.01704 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314118.0 ave 314118 max 314118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314118 Ave neighs/atom = 78.529500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949375342923, Press = 0.181862582547164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17516.381 -17516.381 -17656.451 -17656.451 270.97649 270.97649 44078.637 44078.637 -1479.1621 -1479.1621 74000 -17515.302 -17515.302 -17656.97 -17656.97 274.06756 274.06756 44042.714 44042.714 19.234926 19.234926 Loop time of 64.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.645 | 64.645 | 64.645 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.24 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314032.0 ave 314032 max 314032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314032 Ave neighs/atom = 78.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966039033849, Press = -1.34677207777505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17515.302 -17515.302 -17656.97 -17656.97 274.06756 274.06756 44042.714 44042.714 19.234926 19.234926 75000 -17514.805 -17514.805 -17657.596 -17657.596 276.2379 276.2379 44011.768 44011.768 1242.15 1242.15 Loop time of 64.761 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.989 hours/ns, 15.441 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.555 | 64.555 | 64.555 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.24 Other | | 0.01712 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44041.8859091452 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0