# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8665000349283223*${_u_distance} variable latticeconst_converted equal 2.8665000349283223*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86650003492832 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000334024 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5218406244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*${_u_distance}) variable V0_metal equal 23553.5218406244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5218406244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5218406244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.085 -8479.085 -8560.0001 -8560.0001 313.15 313.15 23553.522 23553.522 3669.3716 3669.3716 1000 -8402.2948 -8402.2948 -8481.0974 -8481.0974 304.97434 304.97434 23872.924 23872.924 -1463.8469 -1463.8469 Loop time of 20.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.711 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.539 | 20.539 | 20.539 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.56 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 1.23 Other | | 0.04589 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8402.2948 -8402.2948 -8481.0974 -8481.0974 304.97434 304.97434 23872.924 23872.924 -1463.8469 -1463.8469 2000 -8397.1538 -8397.1538 -8481.3998 -8481.3998 326.04085 326.04085 23862.177 23862.177 -173.15328 -173.15328 Loop time of 21.0033 on 1 procs for 1000 steps with 2000 atoms Performance: 4.114 ns/day, 5.834 hours/ns, 47.611 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21739 | 0.21739 | 0.21739 | 0.0 | 1.04 Other | | 0.03332 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334130 ave 334130 max 334130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334130 Ave neighs/atom = 167.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8397.1538 -8397.1538 -8481.3998 -8481.3998 326.04085 326.04085 23862.177 23862.177 -173.15328 -173.15328 3000 -8402.8771 -8402.8771 -8482.3554 -8482.3554 307.58941 307.58941 23862.42 23862.42 -684.58387 -684.58387 Loop time of 21.109 on 1 procs for 1000 steps with 2000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.373 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086278 | 0.086278 | 0.086278 | 0.0 | 0.41 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.43201 | 0.43201 | 0.43201 | 0.0 | 2.05 Other | | 0.06363 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334086 ave 334086 max 334086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334086 Ave neighs/atom = 167.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8402.8771 -8402.8771 -8482.3554 -8482.3554 307.58941 307.58941 23862.42 23862.42 -684.58387 -684.58387 4000 -8397.846 -8397.846 -8479.5848 -8479.5848 316.33733 316.33733 23874.683 23874.683 -1057.1034 -1057.1034 Loop time of 20.9288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.781 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.552 | 20.552 | 20.552 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085635 | 0.085635 | 0.085635 | 0.0 | 0.41 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22722 | 0.22722 | 0.22722 | 0.0 | 1.09 Other | | 0.06383 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334354 ave 334354 max 334354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334354 Ave neighs/atom = 167.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8397.846 -8397.846 -8479.5848 -8479.5848 316.33733 316.33733 23874.683 23874.683 -1057.1034 -1057.1034 5000 -8402.0642 -8402.0642 -8482.7151 -8482.7151 312.12731 312.12731 23834.427 23834.427 1575.2938 1575.2938 Loop time of 19.7502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.632 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055567 | 0.055567 | 0.055567 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37065 | 0.37065 | 0.37065 | 0.0 | 1.88 Other | | 0.03344 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334126 ave 334126 max 334126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334126 Ave neighs/atom = 167.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 306.300445677159, Press = -1357.24473332139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8402.0642 -8402.0642 -8482.7151 -8482.7151 312.12731 312.12731 23834.427 23834.427 1575.2938 1575.2938 6000 -8398.0817 -8398.0817 -8479.7562 -8479.7562 316.0887 316.0887 23836.007 23836.007 2020.1092 2020.1092 Loop time of 18.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.995 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055333 | 0.055333 | 0.055333 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.92 Other | | 0.03328 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334362 ave 334362 max 334362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334362 Ave neighs/atom = 167.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.95644758686, Press = -37.0615092857538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8398.0817 -8398.0817 -8479.7562 -8479.7562 316.0887 316.0887 23836.007 23836.007 2020.1092 2020.1092 7000 -8400.4765 -8400.4765 -8482.6832 -8482.6832 318.14831 318.14831 23863.337 23863.337 -1067.3947 -1067.3947 Loop time of 19.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.940 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20444 | 0.20444 | 0.20444 | 0.0 | 1.04 Other | | 0.05354 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334168 ave 334168 max 334168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334168 Ave neighs/atom = 167.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940635973956, Press = -26.6390720075692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8400.4765 -8400.4765 -8482.6832 -8482.6832 318.14831 318.14831 23863.337 23863.337 -1067.3947 -1067.3947 8000 -8401.6341 -8401.6341 -8481.2889 -8481.2889 308.27249 308.27249 23851.883 23851.883 193.90386 193.90386 Loop time of 21.3281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.887 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.828 | 20.828 | 20.828 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074985 | 0.074985 | 0.074985 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.38181 | 0.38181 | 0.38181 | 0.0 | 1.79 Other | | 0.04345 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334264 ave 334264 max 334264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334264 Ave neighs/atom = 167.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942777568007, Press = -48.7587465576364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8401.6341 -8401.6341 -8481.2889 -8481.2889 308.27249 308.27249 23851.883 23851.883 193.90386 193.90386 9000 -8399.1888 -8399.1888 -8480.5814 -8480.5814 314.99758 314.99758 23816.432 23816.432 3678.0876 3678.0876 Loop time of 23.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 3.631 ns/day, 6.609 hours/ns, 42.031 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.208 | 23.208 | 23.208 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39297 | 0.39297 | 0.39297 | 0.0 | 1.65 Other | | 0.07414 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334220 ave 334220 max 334220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334220 Ave neighs/atom = 167.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.552533504752, Press = -14.0653639460847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8399.1888 -8399.1888 -8480.5814 -8480.5814 314.99758 314.99758 23816.432 23816.432 3678.0876 3678.0876 10000 -8403.8803 -8403.8803 -8483.9047 -8483.9047 309.70273 309.70273 23867.644 23867.644 -1528.4126 -1528.4126 Loop time of 23.6946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.204 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.059 | 23.059 | 23.059 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.39357 | 0.39357 | 0.39357 | 0.0 | 1.66 Other | | 0.07428 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334416 ave 334416 max 334416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334416 Ave neighs/atom = 167.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.187084998686, Press = 5.27270457711341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8403.8803 -8403.8803 -8483.9047 -8483.9047 309.70273 309.70273 23867.644 23867.644 -1528.4126 -1528.4126 11000 -8400.3519 -8400.3519 -8480.3279 -8480.3279 309.51526 309.51526 23878.787 23878.787 -1607.2331 -1607.2331 Loop time of 23.2095 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.447 hours/ns, 43.086 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.7 | 22.7 | 22.7 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20101 | 0.20101 | 0.20101 | 0.0 | 0.87 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.23496 | 0.23496 | 0.23496 | 0.0 | 1.01 Other | | 0.07349 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334250 ave 334250 max 334250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334250 Ave neighs/atom = 167.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.060140537301, Press = -18.4053850551053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8400.3519 -8400.3519 -8480.3279 -8480.3279 309.51526 309.51526 23878.787 23878.787 -1607.2331 -1607.2331 12000 -8398.4552 -8398.4552 -8480.7292 -8480.7292 318.4089 318.4089 23849.684 23849.684 1321.9257 1321.9257 Loop time of 23.0472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.389 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.522 | 22.522 | 22.522 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18556 | 0.18556 | 0.18556 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32522 | 0.32522 | 0.32522 | 0.0 | 1.41 Other | | 0.01473 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334036 ave 334036 max 334036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334036 Ave neighs/atom = 167.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.238638531609, Press = -9.95397689564836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8398.4552 -8398.4552 -8480.7292 -8480.7292 318.4089 318.4089 23849.684 23849.684 1321.9257 1321.9257 13000 -8399.3799 -8399.3799 -8480.0709 -8480.0709 312.28249 312.28249 23855.015 23855.015 682.80388 682.80388 Loop time of 23.574 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.420 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.142 | 23.142 | 23.142 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28182 | 0.28182 | 0.28182 | 0.0 | 1.20 Other | | 0.04348 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334182 ave 334182 max 334182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334182 Ave neighs/atom = 167.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.284079637076, Press = -3.83628817470786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8399.3799 -8399.3799 -8480.0709 -8480.0709 312.28249 312.28249 23855.015 23855.015 682.80388 682.80388 14000 -8398.7961 -8398.7961 -8480.0709 -8480.0709 314.54206 314.54206 23867.154 23867.154 -281.79228 -281.79228 Loop time of 22.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.598 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.426 | 22.426 | 22.426 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09615 | 0.09615 | 0.09615 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35084 | 0.35084 | 0.35084 | 0.0 | 1.53 Other | | 0.06387 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334206 ave 334206 max 334206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334206 Ave neighs/atom = 167.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784577398862, Press = -0.418513353026066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8398.7961 -8398.7961 -8480.0709 -8480.0709 314.54206 314.54206 23867.154 23867.154 -281.79228 -281.79228 15000 -8400.7566 -8400.7566 -8480.2396 -8480.2396 307.60745 307.60745 23940.194 23940.194 -6310.6162 -6310.6162 Loop time of 22.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 3.774 ns/day, 6.360 hours/ns, 43.679 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.422 | 22.422 | 22.422 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066236 | 0.066236 | 0.066236 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39256 | 0.39256 | 0.39256 | 0.0 | 1.71 Other | | 0.01351 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334178 ave 334178 max 334178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334178 Ave neighs/atom = 167.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854974737171, Press = -10.1914521101176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8400.7566 -8400.7566 -8480.2396 -8480.2396 307.60745 307.60745 23940.194 23940.194 -6310.6162 -6310.6162 16000 -8400.8688 -8400.8688 -8482.8058 -8482.8058 317.10491 317.10491 23857.141 23857.141 -92.635773 -92.635773 Loop time of 20.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.151 ns/day, 5.781 hours/ns, 48.048 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.363 | 20.363 | 20.363 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065424 | 0.065424 | 0.065424 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37119 | 0.37119 | 0.37119 | 0.0 | 1.78 Other | | 0.01313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333834 ave 333834 max 333834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333834 Ave neighs/atom = 166.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806820746488, Press = -9.25821378585005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8400.8688 -8400.8688 -8482.8058 -8482.8058 317.10491 317.10491 23857.141 23857.141 -92.635773 -92.635773 17000 -8397.5836 -8397.5836 -8480.0913 -8480.0913 319.31353 319.31353 23848.492 23848.492 1252.966 1252.966 Loop time of 20.9864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.117 ns/day, 5.830 hours/ns, 47.650 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.577 | 20.577 | 20.577 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24072 | 0.24072 | 0.24072 | 0.0 | 1.15 Other | | 0.04324 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334438 ave 334438 max 334438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334438 Ave neighs/atom = 167.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762808228889, Press = -8.42172396730927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8397.5836 -8397.5836 -8480.0913 -8480.0913 319.31353 319.31353 23848.492 23848.492 1252.966 1252.966 18000 -8400.0307 -8400.0307 -8481.2799 -8481.2799 314.44256 314.44256 23825.754 23825.754 2362.4791 2362.4791 Loop time of 20.7007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.308 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075831 | 0.075831 | 0.075831 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35357 | 0.35357 | 0.35357 | 0.0 | 1.71 Other | | 0.06393 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334360 ave 334360 max 334360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334360 Ave neighs/atom = 167.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871168833459, Press = -3.58985639523325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8400.0307 -8400.0307 -8481.2799 -8481.2799 314.44256 314.44256 23825.754 23825.754 2362.4791 2362.4791 19000 -8399.7587 -8399.7587 -8482.3682 -8482.3682 319.70704 319.70704 23853.891 23853.891 -453.19477 -453.19477 Loop time of 20.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.153 ns/day, 5.780 hours/ns, 48.062 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.113 | 20.113 | 20.113 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30662 | 0.30662 | 0.30662 | 0.0 | 1.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33333 | 0.33333 | 0.33333 | 0.0 | 1.60 Other | | 0.05398 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334426 ave 334426 max 334426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334426 Ave neighs/atom = 167.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.107796224689, Press = -0.501278311277949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8399.7587 -8399.7587 -8482.3682 -8482.3682 319.70704 319.70704 23853.891 23853.891 -453.19477 -453.19477 20000 -8400.2909 -8400.2909 -8481.6665 -8481.6665 314.93182 314.93182 23906.733 23906.733 -4103.519 -4103.519 Loop time of 20.0342 on 1 procs for 1000 steps with 2000 atoms Performance: 4.313 ns/day, 5.565 hours/ns, 49.915 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.694 | 19.694 | 19.694 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075685 | 0.075685 | 0.075685 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 1.25 Other | | 0.01322 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334272 ave 334272 max 334272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334272 Ave neighs/atom = 167.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077037279154, Press = -2.58033626790096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8400.2909 -8400.2909 -8481.6665 -8481.6665 314.93182 314.93182 23906.733 23906.733 -4103.519 -4103.519 21000 -8404.0728 -8404.0728 -8484.7505 -8484.7505 312.23121 312.23121 23862.429 23862.429 -1381.3455 -1381.3455 Loop time of 19.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.309 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.435 | 19.435 | 19.435 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09692 | 0.09692 | 0.09692 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 1.47 Other | | 0.05385 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334208 ave 334208 max 334208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334208 Ave neighs/atom = 167.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987586749967, Press = -10.0605928362876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8404.0728 -8404.0728 -8484.7505 -8484.7505 312.23121 312.23121 23862.429 23862.429 -1381.3455 -1381.3455 22000 -8398.5503 -8398.5503 -8478.6807 -8478.6807 310.1129 310.1129 23833.223 23833.223 2553.3587 2553.3587 Loop time of 19.7526 on 1 procs for 1000 steps with 2000 atoms Performance: 4.374 ns/day, 5.487 hours/ns, 50.626 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22653 | 0.22653 | 0.22653 | 0.0 | 1.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31556 | 0.31556 | 0.31556 | 0.0 | 1.60 Other | | 0.01352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334330 ave 334330 max 334330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334330 Ave neighs/atom = 167.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885376254992, Press = -3.34592459234514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8398.5503 -8398.5503 -8478.6807 -8478.6807 310.1129 310.1129 23833.223 23833.223 2553.3587 2553.3587 23000 -8397.2818 -8397.2818 -8481.3839 -8481.3839 325.48399 325.48399 23858.757 23858.757 -284.23847 -284.23847 Loop time of 19.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.756 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09631 | 0.09631 | 0.09631 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29155 | 0.29155 | 0.29155 | 0.0 | 1.51 Other | | 0.01353 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334140 ave 334140 max 334140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334140 Ave neighs/atom = 167.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839569244323, Press = -0.718476474760554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8397.2818 -8397.2818 -8481.3839 -8481.3839 325.48399 325.48399 23858.757 23858.757 -284.23847 -284.23847 24000 -8401.1301 -8401.1301 -8481.1481 -8481.1481 309.67795 309.67795 23878.274 23878.274 -1699.4709 -1699.4709 Loop time of 18.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.646 ns/day, 5.165 hours/ns, 53.776 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096285 | 0.096285 | 0.096285 | 0.0 | 0.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.33233 | 0.33233 | 0.33233 | 0.0 | 1.79 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334234 ave 334234 max 334234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334234 Ave neighs/atom = 167.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012967291837, Press = -4.68515706036283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8401.1301 -8401.1301 -8481.1481 -8481.1481 309.67795 309.67795 23878.274 23878.274 -1699.4709 -1699.4709 25000 -8400.404 -8400.404 -8483.0368 -8483.0368 319.79774 319.79774 23852.9 23852.9 580.782 580.782 Loop time of 18.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.230 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.304 | 18.304 | 18.304 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075937 | 0.075937 | 0.075937 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33248 | 0.33248 | 0.33248 | 0.0 | 1.77 Other | | 0.07378 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334160 ave 334160 max 334160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334160 Ave neighs/atom = 167.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.064402651632, Press = -6.06765232568105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8400.404 -8400.404 -8483.0368 -8483.0368 319.79774 319.79774 23852.9 23852.9 580.782 580.782 26000 -8401.38 -8401.38 -8480.4616 -8480.4616 306.0541 306.0541 23815.005 23815.005 3781.2141 3781.2141 Loop time of 18.3146 on 1 procs for 1000 steps with 2000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.601 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.893 | 17.893 | 17.893 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076352 | 0.076352 | 0.076352 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.311 | 0.311 | 0.311 | 0.0 | 1.70 Other | | 0.0341 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334440 ave 334440 max 334440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334440 Ave neighs/atom = 167.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.121882450138, Press = -0.410268106263619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8401.38 -8401.38 -8480.4616 -8480.4616 306.0541 306.0541 23815.005 23815.005 3781.2141 3781.2141 27000 -8400.033 -8400.033 -8480.9769 -8480.9769 313.26125 313.26125 23887.17 23887.17 -1945.5569 -1945.5569 Loop time of 16.5641 on 1 procs for 1000 steps with 2000 atoms Performance: 5.216 ns/day, 4.601 hours/ns, 60.372 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.12 | 16.12 | 16.12 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21746 | 0.21746 | 0.21746 | 0.0 | 1.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19196 | 0.19196 | 0.19196 | 0.0 | 1.16 Other | | 0.03495 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334374 ave 334374 max 334374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334374 Ave neighs/atom = 167.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.108619078864, Press = 0.530974338409656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8400.033 -8400.033 -8480.9769 -8480.9769 313.26125 313.26125 23887.17 23887.17 -1945.5569 -1945.5569 28000 -8401.5749 -8401.5749 -8480.2702 -8480.2702 304.55882 304.55882 23857.24 23857.24 293.21479 293.21479 Loop time of 17.2336 on 1 procs for 1000 steps with 2000 atoms Performance: 5.013 ns/day, 4.787 hours/ns, 58.026 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.894 | 16.894 | 16.894 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27097 | 0.27097 | 0.27097 | 0.0 | 1.57 Other | | 0.03356 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334242 ave 334242 max 334242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334242 Ave neighs/atom = 167.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.092942865916, Press = -3.12321719526129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8401.5749 -8401.5749 -8480.2702 -8480.2702 304.55882 304.55882 23857.24 23857.24 293.21479 293.21479 29000 -8401.2187 -8401.2187 -8479.9195 -8479.9195 304.58001 304.58001 23846.001 23846.001 1199.7463 1199.7463 Loop time of 16.5604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.217 ns/day, 4.600 hours/ns, 60.385 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.202 | 16.202 | 16.202 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089263 | 0.089263 | 0.089263 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21549 | 0.21549 | 0.21549 | 0.0 | 1.30 Other | | 0.05347 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334262 ave 334262 max 334262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334262 Ave neighs/atom = 167.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.191907213046, Press = -2.56970023315361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8401.2187 -8401.2187 -8479.9195 -8479.9195 304.58001 304.58001 23846.001 23846.001 1199.7463 1199.7463 30000 -8397.0293 -8397.0293 -8479.3214 -8479.3214 318.47881 318.47881 23874.09 23874.09 -519.93182 -519.93182 Loop time of 17.4204 on 1 procs for 1000 steps with 2000 atoms Performance: 4.960 ns/day, 4.839 hours/ns, 57.404 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057503 | 0.057503 | 0.057503 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 1.32 Other | | 0.03384 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.258654576182, Press = -1.31181428908866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8397.0293 -8397.0293 -8479.3214 -8479.3214 318.47881 318.47881 23874.09 23874.09 -519.93182 -519.93182 31000 -8400.8592 -8400.8592 -8481.6415 -8481.6415 312.63579 312.63579 23906.626 23906.626 -3685.762 -3685.762 Loop time of 17.384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.970 ns/day, 4.829 hours/ns, 57.524 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.019 | 17.019 | 17.019 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11918 | 0.11918 | 0.11918 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.33 Other | | 0.01411 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334146 ave 334146 max 334146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334146 Ave neighs/atom = 167.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361503542033, Press = -4.35679176212784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8400.8592 -8400.8592 -8481.6415 -8481.6415 312.63579 312.63579 23906.626 23906.626 -3685.762 -3685.762 32000 -8399.1095 -8399.1095 -8481.2453 -8481.2453 317.87387 317.87387 23843.877 23843.877 1633.7462 1633.7462 Loop time of 15.6547 on 1 procs for 1000 steps with 2000 atoms Performance: 5.519 ns/day, 4.349 hours/ns, 63.879 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.204 | 15.204 | 15.204 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075932 | 0.075932 | 0.075932 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36099 | 0.36099 | 0.36099 | 0.0 | 2.31 Other | | 0.01372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334248 ave 334248 max 334248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334248 Ave neighs/atom = 167.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397420796706, Press = -5.81232276859977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8399.1095 -8399.1095 -8481.2453 -8481.2453 317.87387 317.87387 23843.877 23843.877 1633.7462 1633.7462 33000 -8397.9392 -8397.9392 -8480.3068 -8480.3068 318.77112 318.77112 23849.534 23849.534 1008.4282 1008.4282 Loop time of 15.1575 on 1 procs for 1000 steps with 2000 atoms Performance: 5.700 ns/day, 4.210 hours/ns, 65.974 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.636 | 14.636 | 14.636 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 1.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33092 | 0.33092 | 0.33092 | 0.0 | 2.18 Other | | 0.03342 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334264 ave 334264 max 334264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334264 Ave neighs/atom = 167.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.386442250364, Press = -1.42942806475507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8397.9392 -8397.9392 -8480.3068 -8480.3068 318.77112 318.77112 23849.534 23849.534 1008.4282 1008.4282 34000 -8401.4904 -8401.4904 -8481.597 -8481.597 310.02068 310.02068 23857.54 23857.54 70.00284 70.00284 Loop time of 14.5556 on 1 procs for 1000 steps with 2000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.702 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.356 | 14.356 | 14.356 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055512 | 0.055512 | 0.055512 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.90 Other | | 0.01319 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334166 ave 334166 max 334166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334166 Ave neighs/atom = 167.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.362005849645, Press = -2.06102665946992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8401.4904 -8401.4904 -8481.597 -8481.597 310.02068 310.02068 23857.54 23857.54 70.00284 70.00284 35000 -8399.9706 -8399.9706 -8482.8711 -8482.8711 320.83322 320.83322 23859.704 23859.704 -605.42971 -605.42971 Loop time of 15.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.991 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.9 | 14.9 | 14.9 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076151 | 0.076151 | 0.076151 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 1.02 Other | | 0.0235 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334462 ave 334462 max 334462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334462 Ave neighs/atom = 167.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.354766874427, Press = -1.4971137179021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8399.9706 -8399.9706 -8482.8711 -8482.8711 320.83322 320.83322 23859.704 23859.704 -605.42971 -605.42971 36000 -8397.0132 -8397.0132 -8478.8688 -8478.8688 316.78979 316.78979 23883.876 23883.876 -1500.7628 -1500.7628 Loop time of 14.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.913 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076491 | 0.076491 | 0.076491 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23087 | 0.23087 | 0.23087 | 0.0 | 1.57 Other | | 0.01354 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334330 ave 334330 max 334330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334330 Ave neighs/atom = 167.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407996250355, Press = -0.327242970081619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8397.0132 -8397.0132 -8478.8688 -8478.8688 316.78979 316.78979 23883.876 23883.876 -1500.7628 -1500.7628 37000 -8402.7052 -8402.7052 -8480.4739 -8480.4739 300.9727 300.9727 23874.622 23874.622 -1068.8961 -1068.8961 Loop time of 15.0259 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.552 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056367 | 0.056367 | 0.056367 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30163 | 0.30163 | 0.30163 | 0.0 | 2.01 Other | | 0.05365 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334052 ave 334052 max 334052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334052 Ave neighs/atom = 167.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475115175782, Press = -3.87268745260499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8402.7052 -8402.7052 -8480.4739 -8480.4739 300.9727 300.9727 23874.622 23874.622 -1068.8961 -1068.8961 38000 -8398.2287 -8398.2287 -8480.6545 -8480.6545 318.99624 318.99624 23819.372 23819.372 3024.0112 3024.0112 Loop time of 14.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.790 ns/day, 4.145 hours/ns, 67.012 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065929 | 0.065929 | 0.065929 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24164 | 0.24164 | 0.24164 | 0.0 | 1.62 Other | | 0.03341 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334278 ave 334278 max 334278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334278 Ave neighs/atom = 167.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.419386266401, Press = -2.24982955207649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8398.2287 -8398.2287 -8480.6545 -8480.6545 318.99624 318.99624 23819.372 23819.372 3024.0112 3024.0112 39000 -8401.4447 -8401.4447 -8481.1793 -8481.1793 308.58104 308.58104 23856.684 23856.684 59.663874 59.663874 Loop time of 15.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.034 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.752 | 14.752 | 14.752 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076406 | 0.076406 | 0.076406 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30194 | 0.30194 | 0.30194 | 0.0 | 1.99 Other | | 0.01362 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334284 ave 334284 max 334284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334284 Ave neighs/atom = 167.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477516125428, Press = -0.930520446315182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8401.4447 -8401.4447 -8481.1793 -8481.1793 308.58104 308.58104 23856.684 23856.684 59.663874 59.663874 40000 -8397.9507 -8397.9507 -8479.921 -8479.921 317.2338 317.2338 23849.733 23849.733 896.18004 896.18004 Loop time of 14.6562 on 1 procs for 1000 steps with 2000 atoms Performance: 5.895 ns/day, 4.071 hours/ns, 68.231 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.294 | 14.294 | 14.294 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076877 | 0.076877 | 0.076877 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25139 | 0.25139 | 0.25139 | 0.0 | 1.72 Other | | 0.03341 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508216099227, Press = -1.70576097199069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8397.9507 -8397.9507 -8479.921 -8479.921 317.2338 317.2338 23849.733 23849.733 896.18004 896.18004 41000 -8399.9921 -8399.9921 -8482.043 -8482.043 317.54542 317.54542 23859.774 23859.774 -333.3831 -333.3831 Loop time of 14.8092 on 1 procs for 1000 steps with 2000 atoms Performance: 5.834 ns/day, 4.114 hours/ns, 67.526 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.507 | 14.507 | 14.507 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097049 | 0.097049 | 0.097049 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 1.16 Other | | 0.03365 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334214 ave 334214 max 334214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334214 Ave neighs/atom = 167.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430832358428, Press = -0.560107927264985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8399.9921 -8399.9921 -8482.043 -8482.043 317.54542 317.54542 23859.774 23859.774 -333.3831 -333.3831 42000 -8404.5008 -8404.5008 -8481.8325 -8481.8325 299.28157 299.28157 23859.766 23859.766 -872.78108 -872.78108 Loop time of 15.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 5.580 ns/day, 4.301 hours/ns, 64.580 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.221 | 15.221 | 15.221 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21287 | 0.21287 | 0.21287 | 0.0 | 1.37 Other | | 0.01367 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334304 ave 334304 max 334304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334304 Ave neighs/atom = 167.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37510426762, Press = -2.84618788958615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8404.5008 -8404.5008 -8481.8325 -8481.8325 299.28157 299.28157 23859.766 23859.766 -872.78108 -872.78108 43000 -8398.8407 -8398.8407 -8481.8156 -8481.8156 321.12157 321.12157 23836.793 23836.793 1844.1414 1844.1414 Loop time of 13.0114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.640 ns/day, 3.614 hours/ns, 76.856 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.726 | 12.726 | 12.726 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056861 | 0.056861 | 0.056861 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21491 | 0.21491 | 0.21491 | 0.0 | 1.65 Other | | 0.01372 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334104 ave 334104 max 334104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334104 Ave neighs/atom = 167.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.325532907845, Press = -2.89324270261187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8398.8407 -8398.8407 -8481.8156 -8481.8156 321.12157 321.12157 23836.793 23836.793 1844.1414 1844.1414 44000 -8398.4351 -8398.4351 -8481.9671 -8481.9671 323.27759 323.27759 23857.554 23857.554 64.234276 64.234276 Loop time of 14.3191 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.978 hours/ns, 69.837 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.064 | 14.064 | 14.064 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10686 | 0.10686 | 0.10686 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.94 Other | | 0.01371 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334376 ave 334376 max 334376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334376 Ave neighs/atom = 167.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312863094928, Press = 0.285442260556387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8398.4351 -8398.4351 -8481.9671 -8481.9671 323.27759 323.27759 23857.554 23857.554 64.234276 64.234276 45000 -8400.8235 -8400.8235 -8480.1486 -8480.1486 306.99672 306.99672 23896.547 23896.547 -3177.1472 -3177.1472 Loop time of 14.86 on 1 procs for 1000 steps with 2000 atoms Performance: 5.814 ns/day, 4.128 hours/ns, 67.295 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.53 | 14.53 | 14.53 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099612 | 0.099612 | 0.099612 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1758 | 0.1758 | 0.1758 | 0.0 | 1.18 Other | | 0.05427 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334286 ave 334286 max 334286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334286 Ave neighs/atom = 167.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377213600529, Press = -1.90779014244293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8400.8235 -8400.8235 -8480.1486 -8480.1486 306.99672 306.99672 23896.547 23896.547 -3177.1472 -3177.1472 46000 -8398.7323 -8398.7323 -8479.6795 -8479.6795 313.27368 313.27368 23859.469 23859.469 506.636 506.636 Loop time of 15.6261 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.995 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.332 | 15.332 | 15.332 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.78 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.88 Other | | 0.03453 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.365151381908, Press = -2.41686591609231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8398.7323 -8398.7323 -8479.6795 -8479.6795 313.27368 313.27368 23859.469 23859.469 506.636 506.636 47000 -8403.765 -8403.765 -8482.4187 -8482.4187 304.3981 304.3981 23847.704 23847.704 842.72418 842.72418 Loop time of 17.0904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.055 ns/day, 4.747 hours/ns, 58.512 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.657 | 16.657 | 16.657 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099652 | 0.099652 | 0.099652 | 0.0 | 0.58 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29909 | 0.29909 | 0.29909 | 0.0 | 1.75 Other | | 0.03466 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334080 ave 334080 max 334080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334080 Ave neighs/atom = 167.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.335382368721, Press = -2.06817582961548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8403.765 -8403.765 -8482.4187 -8482.4187 304.3981 304.3981 23847.704 23847.704 842.72418 842.72418 48000 -8399.3504 -8399.3504 -8481.9495 -8481.9495 319.66681 319.66681 23862.595 23862.595 -147.06001 -147.06001 Loop time of 16.8409 on 1 procs for 1000 steps with 2000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.379 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.429 | 16.429 | 16.429 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078834 | 0.078834 | 0.078834 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30814 | 0.30814 | 0.30814 | 0.0 | 1.83 Other | | 0.02468 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334410 ave 334410 max 334410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334410 Ave neighs/atom = 167.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291478903913, Press = -1.46733060992387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8399.3504 -8399.3504 -8481.9495 -8481.9495 319.66681 319.66681 23862.595 23862.595 -147.06001 -147.06001 49000 -8404.0979 -8404.0979 -8481.8887 -8481.8887 301.05849 301.05849 23837.937 23837.937 1287.8929 1287.8929 Loop time of 17.3458 on 1 procs for 1000 steps with 2000 atoms Performance: 4.981 ns/day, 4.818 hours/ns, 57.651 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.918 | 16.918 | 16.918 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13898 | 0.13898 | 0.13898 | 0.0 | 0.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21463 | 0.21463 | 0.21463 | 0.0 | 1.24 Other | | 0.07466 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334408 ave 334408 max 334408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334408 Ave neighs/atom = 167.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.225736509394, Press = -1.87043076785117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8404.0979 -8404.0979 -8481.8887 -8481.8887 301.05849 301.05849 23837.937 23837.937 1287.8929 1287.8929 50000 -8401.5989 -8401.5989 -8480.5762 -8480.5762 305.65053 305.65053 23846.991 23846.991 700.95654 700.95654 Loop time of 15.8351 on 1 procs for 1000 steps with 2000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.151 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.514 | 15.514 | 15.514 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086873 | 0.086873 | 0.086873 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18419 | 0.18419 | 0.18419 | 0.0 | 1.16 Other | | 0.0499 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334270 ave 334270 max 334270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334270 Ave neighs/atom = 167.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220082558972, Press = -1.24190866428297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8401.5989 -8401.5989 -8480.5762 -8480.5762 305.65053 305.65053 23846.991 23846.991 700.95654 700.95654 51000 -8397.8453 -8397.8453 -8478.8089 -8478.8089 313.33757 313.33757 23878.974 23878.974 -965.08108 -965.08108 Loop time of 16.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 5.174 ns/day, 4.639 hours/ns, 59.884 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.354 | 16.354 | 16.354 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13786 | 0.13786 | 0.13786 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17596 | 0.17596 | 0.17596 | 0.0 | 1.05 Other | | 0.0309 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334168 ave 334168 max 334168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334168 Ave neighs/atom = 167.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.195095218388, Press = -1.96336679847754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8397.8453 -8397.8453 -8478.8089 -8478.8089 313.33757 313.33757 23878.974 23878.974 -965.08108 -965.08108 52000 -8401.9542 -8401.9542 -8480.7767 -8480.7767 305.05137 305.05137 23862.99 23862.99 -86.253092 -86.253092 Loop time of 15.9585 on 1 procs for 1000 steps with 2000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.662 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.753 | 15.753 | 15.753 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057447 | 0.057447 | 0.057447 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11271 | 0.11271 | 0.11271 | 0.0 | 0.71 Other | | 0.03542 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334004 ave 334004 max 334004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334004 Ave neighs/atom = 167.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222073660635, Press = -2.3248967296505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8401.9542 -8401.9542 -8480.7767 -8480.7767 305.05137 305.05137 23862.99 23862.99 -86.253092 -86.253092 53000 -8397.276 -8397.276 -8479.5746 -8479.5746 318.5041 318.5041 23834.046 23834.046 2090.4957 2090.4957 Loop time of 16.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.828 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.855 | 15.855 | 15.855 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088191 | 0.088191 | 0.088191 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19578 | 0.19578 | 0.19578 | 0.0 | 1.21 Other | | 0.03472 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334202 ave 334202 max 334202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334202 Ave neighs/atom = 167.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274519494838, Press = -2.47465687867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8397.276 -8397.276 -8479.5746 -8479.5746 318.5041 318.5041 23834.046 23834.046 2090.4957 2090.4957 54000 -8405.2485 -8405.2485 -8484.836 -8484.836 308.01189 308.01189 23824.989 23824.989 1611.218 1611.218 Loop time of 16.948 on 1 procs for 1000 steps with 2000 atoms Performance: 5.098 ns/day, 4.708 hours/ns, 59.004 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.619 | 16.619 | 16.619 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079016 | 0.079016 | 0.079016 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21481 | 0.21481 | 0.21481 | 0.0 | 1.27 Other | | 0.03481 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334192 ave 334192 max 334192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334192 Ave neighs/atom = 167.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248824759608, Press = 0.292904271313543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8405.2485 -8405.2485 -8484.836 -8484.836 308.01189 308.01189 23824.989 23824.989 1611.218 1611.218 55000 -8399.1058 -8399.1058 -8479.8372 -8479.8372 312.43862 312.43862 23890.455 23890.455 -2515.0557 -2515.0557 Loop time of 16.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.374 ns/day, 4.466 hours/ns, 62.195 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.813 | 15.813 | 15.813 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037242 | 0.037242 | 0.037242 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21296 | 0.21296 | 0.21296 | 0.0 | 1.32 Other | | 0.01492 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334484 ave 334484 max 334484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334484 Ave neighs/atom = 167.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.204454160381, Press = -0.525858294120728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8399.1058 -8399.1058 -8479.8372 -8479.8372 312.43862 312.43862 23890.455 23890.455 -2515.0557 -2515.0557 56000 -8400.5941 -8400.5941 -8481.5651 -8481.5651 313.36585 313.36585 23859.058 23859.058 -638.24593 -638.24593 Loop time of 15.8731 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 63.000 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097142 | 0.097142 | 0.097142 | 0.0 | 0.61 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.21111 | 0.21111 | 0.21111 | 0.0 | 1.33 Other | | 0.01394 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333842 ave 333842 max 333842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333842 Ave neighs/atom = 166.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18462418274, Press = -2.48543558462877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8400.5941 -8400.5941 -8481.5651 -8481.5651 313.36585 313.36585 23859.058 23859.058 -638.24593 -638.24593 57000 -8398.1409 -8398.1409 -8481.5467 -8481.5467 322.78884 322.78884 23828.656 23828.656 2616.2754 2616.2754 Loop time of 15.5843 on 1 procs for 1000 steps with 2000 atoms Performance: 5.544 ns/day, 4.329 hours/ns, 64.167 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24064 | 0.24064 | 0.24064 | 0.0 | 1.54 Other | | 0.01452 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334110 ave 334110 max 334110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334110 Ave neighs/atom = 167.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.224227191775, Press = -1.04845209114886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8398.1409 -8398.1409 -8481.5467 -8481.5467 322.78884 322.78884 23828.656 23828.656 2616.2754 2616.2754 58000 -8402.9953 -8402.9953 -8480.8091 -8480.8091 301.14751 301.14751 23851.239 23851.239 -56.287633 -56.287633 Loop time of 14.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.992 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.188 | 14.188 | 14.188 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078351 | 0.078351 | 0.078351 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19362 | 0.19362 | 0.19362 | 0.0 | 1.34 Other | | 0.03466 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334414 ave 334414 max 334414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334414 Ave neighs/atom = 167.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.223536765191, Press = -0.668664919519109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8402.9953 -8402.9953 -8480.8091 -8480.8091 301.14751 301.14751 23851.239 23851.239 -56.287633 -56.287633 59000 -8397.8121 -8397.8121 -8479.4267 -8479.4267 315.85697 315.85697 23858.816 23858.816 343.93893 343.93893 Loop time of 14.6324 on 1 procs for 1000 steps with 2000 atoms Performance: 5.905 ns/day, 4.065 hours/ns, 68.342 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.264 | 14.264 | 14.264 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13859 | 0.13859 | 0.13859 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.47 Other | | 0.01448 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334098 ave 334098 max 334098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334098 Ave neighs/atom = 167.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226186313462, Press = -1.7861221241104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8397.8121 -8397.8121 -8479.4267 -8479.4267 315.85697 315.85697 23858.816 23858.816 343.93893 343.93893 60000 -8401.0832 -8401.0832 -8480.85 -8480.85 308.70584 308.70584 23842.807 23842.807 889.3266 889.3266 Loop time of 14.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 6.146 ns/day, 3.905 hours/ns, 71.136 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19534 | 0.19534 | 0.19534 | 0.0 | 1.39 Other | | 0.03415 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334038 ave 334038 max 334038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334038 Ave neighs/atom = 167.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259390158168, Press = -1.63304040538612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8401.0832 -8401.0832 -8480.85 -8480.85 308.70584 308.70584 23842.807 23842.807 889.3266 889.3266 61000 -8397.963 -8397.963 -8479.0993 -8479.0993 314.00572 314.00572 23841.275 23841.275 1954.7186 1954.7186 Loop time of 13.9783 on 1 procs for 1000 steps with 2000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.540 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13794 | 0.13794 | 0.13794 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14753 | 0.14753 | 0.14753 | 0.0 | 1.06 Other | | 0.07478 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334174 ave 334174 max 334174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334174 Ave neighs/atom = 167.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.281392288083, Press = -1.07193133580465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8397.963 -8397.963 -8479.0993 -8479.0993 314.00572 314.00572 23841.275 23841.275 1954.7186 1954.7186 62000 -8401.0792 -8401.0792 -8480.9508 -8480.9508 309.11138 309.11138 23838.725 23838.725 1399.6818 1399.6818 Loop time of 15.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.438 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.727 | 14.727 | 14.727 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09752 | 0.09752 | 0.09752 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 1.41 Other | | 0.01453 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334212 ave 334212 max 334212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334212 Ave neighs/atom = 167.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261735254259, Press = 0.314625792791601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8401.0792 -8401.0792 -8480.9508 -8480.9508 309.11138 309.11138 23838.725 23838.725 1399.6818 1399.6818 63000 -8403.4385 -8403.4385 -8484.0497 -8484.0497 311.97364 311.97364 23891.714 23891.714 -3777.8394 -3777.8394 Loop time of 13.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.832 hours/ns, 72.496 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13905 | 0.13905 | 0.13905 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19672 | 0.19672 | 0.19672 | 0.0 | 1.43 Other | | 0.01455 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334214 ave 334214 max 334214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334214 Ave neighs/atom = 167.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.256572544796, Press = -1.30055507221149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8403.4385 -8403.4385 -8484.0497 -8484.0497 311.97364 311.97364 23891.714 23891.714 -3777.8394 -3777.8394 64000 -8397.6292 -8397.6292 -8478.2807 -8478.2807 312.12966 312.12966 23856.528 23856.528 861.20966 861.20966 Loop time of 14.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.935 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.889 | 13.889 | 13.889 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13491 | 0.13491 | 0.13491 | 0.0 | 0.96 Other | | 0.03466 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334198 ave 334198 max 334198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334198 Ave neighs/atom = 167.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.222334169894, Press = -1.85093639667599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8397.6292 -8397.6292 -8478.2807 -8478.2807 312.12966 312.12966 23856.528 23856.528 861.20966 861.20966 65000 -8401.5424 -8401.5424 -8480.0199 -8480.0199 303.7161 303.7161 23806.52 23806.52 3564.7046 3564.7046 Loop time of 13.5996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.532 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 1.14 Other | | 0.03574 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334106 ave 334106 max 334106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334106 Ave neighs/atom = 167.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.207940201753, Press = -1.48910672213711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8401.5424 -8401.5424 -8480.0199 -8480.0199 303.7161 303.7161 23806.52 23806.52 3564.7046 3564.7046 66000 -8400.2833 -8400.2833 -8481.9075 -8481.9075 315.89437 315.89437 23821.841 23821.841 2129.5967 2129.5967 Loop time of 14.239 on 1 procs for 1000 steps with 2000 atoms Performance: 6.068 ns/day, 3.955 hours/ns, 70.230 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.887 | 13.887 | 13.887 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099631 | 0.099631 | 0.099631 | 0.0 | 0.70 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.19727 | 0.19727 | 0.19727 | 0.0 | 1.39 Other | | 0.05511 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334202 ave 334202 max 334202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334202 Ave neighs/atom = 167.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219258236375, Press = -0.374366680589778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8400.2833 -8400.2833 -8481.9075 -8481.9075 315.89437 315.89437 23821.841 23821.841 2129.5967 2129.5967 67000 -8399.0691 -8399.0691 -8479.3426 -8479.3426 310.66692 310.66692 23865.285 23865.285 -462.032 -462.032 Loop time of 13.961 on 1 procs for 1000 steps with 2000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.628 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.647 | 13.647 | 13.647 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17707 | 0.17707 | 0.17707 | 0.0 | 1.27 Other | | 0.01709 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334226 ave 334226 max 334226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334226 Ave neighs/atom = 167.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210896088504, Press = -0.70660778754794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8399.0691 -8399.0691 -8479.3426 -8479.3426 310.66692 310.66692 23865.285 23865.285 -462.032 -462.032 68000 -8401.8628 -8401.8628 -8481.6083 -8481.6083 308.62346 308.62346 23861.733 23861.733 -476.21115 -476.21115 Loop time of 13.2713 on 1 procs for 1000 steps with 2000 atoms Performance: 6.510 ns/day, 3.686 hours/ns, 75.351 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077602 | 0.077602 | 0.077602 | 0.0 | 0.58 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 1.16 Other | | 0.03395 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333968 ave 333968 max 333968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333968 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214148219351, Press = -1.69184937134961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8401.8628 -8401.8628 -8481.6083 -8481.6083 308.62346 308.62346 23861.733 23861.733 -476.21115 -476.21115 69000 -8398.1055 -8398.1055 -8480.8082 -8480.8082 320.0679 320.0679 23860.668 23860.668 -39.99393 -39.99393 Loop time of 13.3659 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.817 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037523 | 0.037523 | 0.037523 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1743 | 0.1743 | 0.1743 | 0.0 | 1.30 Other | | 0.01411 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334186 ave 334186 max 334186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334186 Ave neighs/atom = 167.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.172370355478, Press = -1.31948977914633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8398.1055 -8398.1055 -8480.8082 -8480.8082 320.0679 320.0679 23860.668 23860.668 -39.99393 -39.99393 70000 -8400.4569 -8400.4569 -8480.9506 -8480.9506 311.51892 311.51892 23857.244 23857.244 24.521842 24.521842 Loop time of 13.2335 on 1 procs for 1000 steps with 2000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.566 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057969 | 0.057969 | 0.057969 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 1.02 Other | | 0.03399 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334152 ave 334152 max 334152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334152 Ave neighs/atom = 167.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.162397547441, Press = -0.997431480632815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8400.4569 -8400.4569 -8480.9506 -8480.9506 311.51892 311.51892 23857.244 23857.244 24.521842 24.521842 71000 -8397.4537 -8397.4537 -8480.6175 -8480.6175 321.8527 321.8527 23891.9 23891.9 -2530.4412 -2530.4412 Loop time of 13.2643 on 1 procs for 1000 steps with 2000 atoms Performance: 6.514 ns/day, 3.685 hours/ns, 75.390 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038225 | 0.038225 | 0.038225 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21489 | 0.21489 | 0.21489 | 0.0 | 1.62 Other | | 0.05413 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334194 ave 334194 max 334194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334194 Ave neighs/atom = 167.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.163593961943, Press = -1.13388816763126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8397.4537 -8397.4537 -8480.6175 -8480.6175 321.8527 321.8527 23891.9 23891.9 -2530.4412 -2530.4412 72000 -8401.4873 -8401.4873 -8482.8276 -8482.8276 314.7953 314.7953 23864.111 23864.111 -1205.4804 -1205.4804 Loop time of 13.2826 on 1 procs for 1000 steps with 2000 atoms Performance: 6.505 ns/day, 3.690 hours/ns, 75.287 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1931 | 0.1931 | 0.1931 | 0.0 | 1.45 Other | | 0.01434 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334062 ave 334062 max 334062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334062 Ave neighs/atom = 167.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164447257374, Press = -2.00593768182314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8401.4873 -8401.4873 -8482.8276 -8482.8276 314.7953 314.7953 23864.111 23864.111 -1205.4804 -1205.4804 73000 -8398.2051 -8398.2051 -8480.0257 -8480.0257 316.65413 316.65413 23828.945 23828.945 2448.1987 2448.1987 Loop time of 13.2117 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.690 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.006 | 13.006 | 13.006 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 1.16 Other | | 0.01428 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334070 ave 334070 max 334070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334070 Ave neighs/atom = 167.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.145929287099, Press = -1.21165296971167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8398.2051 -8398.2051 -8480.0257 -8480.0257 316.65413 316.65413 23828.945 23828.945 2448.1987 2448.1987 74000 -8399.9672 -8399.9672 -8481.9189 -8481.9189 317.16154 317.16154 23834.652 23834.652 1561.2454 1561.2454 Loop time of 13.2472 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.487 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.031 | 13.031 | 13.031 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16344 | 0.16344 | 0.16344 | 0.0 | 1.23 Other | | 0.01414 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334210 ave 334210 max 334210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334210 Ave neighs/atom = 167.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23857.8186876304 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0