# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56700000166893*${_u_distance} variable latticeconst_converted equal 3.56700000166893*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56700000166893 Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45384.6853267038 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*${_u_distance}) variable V0_metal equal 45384.6853267038/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45384.6853267038*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45384.6853267038 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 45384.685 45384.685 6160.0902 6160.0902 1000 -58404.331 -58404.331 -58675.561 -58675.561 262.32435 262.32435 45758.07 45758.07 -2591.7251 -2591.7251 Loop time of 94.3675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.932 | 93.932 | 93.932 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074776 | 0.074776 | 0.074776 | 0.0 | 0.08 Output | 6.66e-05 | 6.66e-05 | 6.66e-05 | 0.0 | 0.00 Modify | 0.32488 | 0.32488 | 0.32488 | 0.0 | 0.34 Other | | 0.03583 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58404.331 -58404.331 -58675.561 -58675.561 262.32435 262.32435 45758.07 45758.07 -2591.7251 -2591.7251 2000 -58431.751 -58431.751 -58683.408 -58683.408 243.39328 243.39328 45713.556 45713.556 459.96319 459.96319 Loop time of 92.9656 on 1 procs for 1000 steps with 8000 atoms Performance: 0.929 ns/day, 25.824 hours/ns, 10.757 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.55 | 92.55 | 92.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 0.08 Output | 6.1e-05 | 6.1e-05 | 6.1e-05 | 0.0 | 0.00 Modify | 0.30463 | 0.30463 | 0.30463 | 0.0 | 0.33 Other | | 0.03607 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58431.751 -58431.751 -58683.408 -58683.408 243.39328 243.39328 45713.556 45713.556 459.96319 459.96319 3000 -58419.949 -58419.949 -58685.164 -58685.164 256.50611 256.50611 45714.542 45714.542 689.55797 689.55797 Loop time of 93.7457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.922 ns/day, 26.040 hours/ns, 10.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.325 | 93.325 | 93.325 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076082 | 0.076082 | 0.076082 | 0.0 | 0.08 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.30813 | 0.30813 | 0.30813 | 0.0 | 0.33 Other | | 0.03626 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58419.949 -58419.949 -58685.164 -58685.164 256.50611 256.50611 45714.542 45714.542 689.55797 689.55797 4000 -58422.682 -58422.682 -58684.36 -58684.36 253.08543 253.08543 45731.347 45731.347 -1019.0053 -1019.0053 Loop time of 91.8293 on 1 procs for 1000 steps with 8000 atoms Performance: 0.941 ns/day, 25.508 hours/ns, 10.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.413 | 91.413 | 91.413 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074122 | 0.074122 | 0.074122 | 0.0 | 0.08 Output | 5.12e-05 | 5.12e-05 | 5.12e-05 | 0.0 | 0.00 Modify | 0.30743 | 0.30743 | 0.30743 | 0.0 | 0.33 Other | | 0.03511 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58422.682 -58422.682 -58684.36 -58684.36 253.08543 253.08543 45731.347 45731.347 -1019.0053 -1019.0053 5000 -58426.663 -58426.663 -58682.287 -58682.287 247.23063 247.23063 45707.252 45707.252 1338.1932 1338.1932 Loop time of 87.8882 on 1 procs for 1000 steps with 8000 atoms Performance: 0.983 ns/day, 24.413 hours/ns, 11.378 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.487 | 87.487 | 87.487 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071585 | 0.071585 | 0.071585 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.29542 | 0.29542 | 0.29542 | 0.0 | 0.34 Other | | 0.03391 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778629838025, Press = -432.040994536855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58426.663 -58426.663 -58682.287 -58682.287 247.23063 247.23063 45707.252 45707.252 1338.1932 1338.1932 6000 -58418.482 -58418.482 -58683.345 -58683.345 256.16583 256.16583 45724.15 45724.15 -128.803 -128.803 Loop time of 76.6626 on 1 procs for 1000 steps with 8000 atoms Performance: 1.127 ns/day, 21.295 hours/ns, 13.044 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.291 | 76.291 | 76.291 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064105 | 0.064105 | 0.064105 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.27739 | 0.27739 | 0.27739 | 0.0 | 0.36 Other | | 0.03042 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 157.99950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.82226987876, Press = 39.0521181737719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58418.482 -58418.482 -58683.345 -58683.345 256.16583 256.16583 45724.15 45724.15 -128.803 -128.803 7000 -58428.139 -58428.139 -58683.034 -58683.034 246.52527 246.52527 45747.75 45747.75 -2667.1586 -2667.1586 Loop time of 75.7537 on 1 procs for 1000 steps with 8000 atoms Performance: 1.141 ns/day, 21.043 hours/ns, 13.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.385 | 75.385 | 75.385 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063665 | 0.063665 | 0.063665 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27503 | 0.27503 | 0.27503 | 0.0 | 0.36 Other | | 0.0303 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996066889382, Press = -43.3565649994125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58428.139 -58428.139 -58683.034 -58683.034 246.52527 246.52527 45747.75 45747.75 -2667.1586 -2667.1586 8000 -58419.653 -58419.653 -58687.138 -58687.138 258.70133 258.70133 45693.659 45693.659 2532.5711 2532.5711 Loop time of 77.1831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.440 hours/ns, 12.956 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.81 | 76.81 | 76.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064179 | 0.064179 | 0.064179 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.27807 | 0.27807 | 0.27807 | 0.0 | 0.36 Other | | 0.03044 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088036890281, Press = -3.29549685208714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58419.653 -58419.653 -58687.138 -58687.138 258.70133 258.70133 45693.659 45693.659 2532.5711 2532.5711 9000 -58425.018 -58425.018 -58684.387 -58684.387 250.85234 250.85234 45730.921 45730.921 -1086.2545 -1086.2545 Loop time of 75.9011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.084 hours/ns, 13.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.531 | 75.531 | 75.531 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06353 | 0.06353 | 0.06353 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.27609 | 0.27609 | 0.27609 | 0.0 | 0.36 Other | | 0.03016 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.027871823866, Press = 1.4801483792348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58425.018 -58425.018 -58684.387 -58684.387 250.85234 250.85234 45730.921 45730.921 -1086.2545 -1086.2545 10000 -58425.405 -58425.405 -58687.68 -58687.68 253.6622 253.6622 45718.756 45718.756 -113.99542 -113.99542 Loop time of 74.6835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.157 ns/day, 20.745 hours/ns, 13.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.318 | 74.318 | 74.318 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063019 | 0.063019 | 0.063019 | 0.0 | 0.08 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.27308 | 0.27308 | 0.27308 | 0.0 | 0.37 Other | | 0.02978 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115000827743, Press = -8.93889343534319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58425.405 -58425.405 -58687.68 -58687.68 253.6622 253.6622 45718.756 45718.756 -113.99542 -113.99542 11000 -58417.798 -58417.798 -58681.177 -58681.177 254.7307 254.7307 45710.123 45710.123 1409.8585 1409.8585 Loop time of 76.1932 on 1 procs for 1000 steps with 8000 atoms Performance: 1.134 ns/day, 21.165 hours/ns, 13.125 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.823 | 75.823 | 75.823 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063775 | 0.063775 | 0.063775 | 0.0 | 0.08 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.27659 | 0.27659 | 0.27659 | 0.0 | 0.36 Other | | 0.03025 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.153199502503, Press = 2.06825043474132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58417.798 -58417.798 -58681.177 -58681.177 254.7307 254.7307 45710.123 45710.123 1409.8585 1409.8585 12000 -58425.022 -58425.022 -58686.993 -58686.993 253.36861 253.36861 45767.369 45767.369 -4726.7796 -4726.7796 Loop time of 74.8745 on 1 procs for 1000 steps with 8000 atoms Performance: 1.154 ns/day, 20.798 hours/ns, 13.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.508 | 74.508 | 74.508 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063426 | 0.063426 | 0.063426 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27338 | 0.27338 | 0.27338 | 0.0 | 0.37 Other | | 0.02987 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277602603734, Press = -3.13552776165055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58425.022 -58425.022 -58686.993 -58686.993 253.36861 253.36861 45767.369 45767.369 -4726.7796 -4726.7796 13000 -58418.221 -58418.221 -58679.618 -58679.618 252.81295 252.81295 45698.073 45698.073 2631.4019 2631.4019 Loop time of 75.1716 on 1 procs for 1000 steps with 8000 atoms Performance: 1.149 ns/day, 20.881 hours/ns, 13.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.803 | 74.803 | 74.803 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063475 | 0.063475 | 0.063475 | 0.0 | 0.08 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.27485 | 0.27485 | 0.27485 | 0.0 | 0.37 Other | | 0.0301 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396886268847, Press = -9.68397827218337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58418.221 -58418.221 -58679.618 -58679.618 252.81295 252.81295 45698.073 45698.073 2631.4019 2631.4019 14000 -58419.837 -58419.837 -58686.144 -58686.144 257.5627 257.5627 45721.695 45721.695 -151.49992 -151.49992 Loop time of 75.6632 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.018 hours/ns, 13.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.294 | 75.294 | 75.294 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063782 | 0.063782 | 0.063782 | 0.0 | 0.08 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.27551 | 0.27551 | 0.27551 | 0.0 | 0.36 Other | | 0.03012 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375666685139, Press = 2.26253262120013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58419.837 -58419.837 -58686.144 -58686.144 257.5627 257.5627 45721.695 45721.695 -151.49992 -151.49992 15000 -58431.379 -58431.379 -58685.423 -58685.423 245.70278 245.70278 45727.809 45727.809 -999.2166 -999.2166 Loop time of 75.5181 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.149 | 75.149 | 75.149 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063607 | 0.063607 | 0.063607 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.27497 | 0.27497 | 0.27497 | 0.0 | 0.36 Other | | 0.03014 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269049091555, Press = -5.18901634901529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58431.379 -58431.379 -58685.423 -58685.423 245.70278 245.70278 45727.809 45727.809 -999.2166 -999.2166 16000 -58423.367 -58423.367 -58687.9 -58687.9 255.84681 255.84681 45698.732 45698.732 1872.7019 1872.7019 Loop time of 74.8244 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.785 hours/ns, 13.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.454 | 74.454 | 74.454 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063576 | 0.063576 | 0.063576 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27646 | 0.27646 | 0.27646 | 0.0 | 0.37 Other | | 0.03006 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21247151737, Press = -1.85691100274167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58423.367 -58423.367 -58687.9 -58687.9 255.84681 255.84681 45698.732 45698.732 1872.7019 1872.7019 17000 -58420.187 -58420.187 -58680.629 -58680.629 251.89016 251.89016 45760.759 45760.759 -3565.3297 -3565.3297 Loop time of 76.5612 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.267 hours/ns, 13.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.19 | 76.19 | 76.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063511 | 0.063511 | 0.063511 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27727 | 0.27727 | 0.27727 | 0.0 | 0.36 Other | | 0.03024 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.124131186506, Press = 2.8587345008609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58420.187 -58420.187 -58680.629 -58680.629 251.89016 251.89016 45760.759 45760.759 -3565.3297 -3565.3297 18000 -58424.618 -58424.618 -58683.654 -58683.654 250.53064 250.53064 45717.238 45717.238 263.63176 263.63176 Loop time of 75.5657 on 1 procs for 1000 steps with 8000 atoms Performance: 1.143 ns/day, 20.990 hours/ns, 13.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.195 | 75.195 | 75.195 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065362 | 0.065362 | 0.065362 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.2755 | 0.2755 | 0.2755 | 0.0 | 0.36 Other | | 0.03006 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.141129076246, Press = -9.29869146710172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58424.618 -58424.618 -58683.654 -58683.654 250.53064 250.53064 45717.238 45717.238 263.63176 263.63176 19000 -58419.617 -58419.617 -58684.721 -58684.721 256.39893 256.39893 45705.494 45705.494 1513.2808 1513.2808 Loop time of 75.5131 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.976 hours/ns, 13.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.145 | 75.145 | 75.145 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06285 | 0.06285 | 0.06285 | 0.0 | 0.08 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.27577 | 0.27577 | 0.27577 | 0.0 | 0.37 Other | | 0.02993 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152411761259, Press = 1.23610425839638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58419.617 -58419.617 -58684.721 -58684.721 256.39893 256.39893 45705.494 45705.494 1513.2808 1513.2808 20000 -58421.277 -58421.277 -58682.781 -58682.781 252.91688 252.91688 45744.023 45744.023 -2113.1996 -2113.1996 Loop time of 76.2809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.109 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.91 | 75.91 | 75.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064072 | 0.064072 | 0.064072 | 0.0 | 0.08 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.27665 | 0.27665 | 0.27665 | 0.0 | 0.36 Other | | 0.03026 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.102341024841, Press = -1.81272611829415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58421.277 -58421.277 -58682.781 -58682.781 252.91688 252.91688 45744.023 45744.023 -2113.1996 -2113.1996 21000 -58426.942 -58426.942 -58686.324 -58686.324 250.86439 250.86439 45704.126 45704.126 1389.6092 1389.6092 Loop time of 75.5814 on 1 procs for 1000 steps with 8000 atoms Performance: 1.143 ns/day, 20.995 hours/ns, 13.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.213 | 75.213 | 75.213 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063594 | 0.063594 | 0.063594 | 0.0 | 0.08 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.27488 | 0.27488 | 0.27488 | 0.0 | 0.36 Other | | 0.0299 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.072043289983, Press = -3.480006975127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58426.942 -58426.942 -58686.324 -58686.324 250.86439 250.86439 45704.126 45704.126 1389.6092 1389.6092 22000 -58418.2 -58418.2 -58680.945 -58680.945 254.11724 254.11724 45723.425 45723.425 109.67327 109.67327 Loop time of 74.8298 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.786 hours/ns, 13.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.463 | 74.463 | 74.463 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063384 | 0.063384 | 0.063384 | 0.0 | 0.08 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.27344 | 0.27344 | 0.27344 | 0.0 | 0.37 Other | | 0.02985 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.091103719773, Press = 1.54694639805763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58418.2 -58418.2 -58680.945 -58680.945 254.11724 254.11724 45723.425 45723.425 109.67327 109.67327 23000 -58424.46 -58424.46 -58681.94 -58681.94 249.02501 249.02501 45758.535 45758.535 -3484.4898 -3484.4898 Loop time of 75.8871 on 1 procs for 1000 steps with 8000 atoms Performance: 1.139 ns/day, 21.080 hours/ns, 13.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.518 | 75.518 | 75.518 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063401 | 0.063401 | 0.063401 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27552 | 0.27552 | 0.27552 | 0.0 | 0.36 Other | | 0.02996 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.139094435043, Press = -6.19254923517974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58424.46 -58424.46 -58681.94 -58681.94 249.02501 249.02501 45758.535 45758.535 -3484.4898 -3484.4898 24000 -58423.852 -58423.852 -58688.773 -58688.773 256.22158 256.22158 45688.256 45688.256 2880.634 2880.634 Loop time of 75.8277 on 1 procs for 1000 steps with 8000 atoms Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.458 | 75.458 | 75.458 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063504 | 0.063504 | 0.063504 | 0.0 | 0.08 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.27577 | 0.27577 | 0.27577 | 0.0 | 0.36 Other | | 0.03014 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148448381276, Press = -1.12343306170372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58423.852 -58423.852 -58688.773 -58688.773 256.22158 256.22158 45688.256 45688.256 2880.634 2880.634 25000 -58422.364 -58422.364 -58685.531 -58685.531 254.52577 254.52577 45734.719 45734.719 -1353.1315 -1353.1315 Loop time of 75.6569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.218 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.287 | 75.287 | 75.287 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063896 | 0.063896 | 0.063896 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27602 | 0.27602 | 0.27602 | 0.0 | 0.36 Other | | 0.02998 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.082576413937, Press = 0.221057282147557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58422.364 -58422.364 -58685.531 -58685.531 254.52577 254.52577 45734.719 45734.719 -1353.1315 -1353.1315 26000 -58426.189 -58426.189 -58684.848 -58684.848 250.16526 250.16526 45719.265 45719.265 4.6674943 4.6674943 Loop time of 73.9701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.605 | 73.605 | 73.605 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062998 | 0.062998 | 0.062998 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.27221 | 0.27221 | 0.27221 | 0.0 | 0.37 Other | | 0.02962 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083921439977, Press = -2.98242997882242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58426.189 -58426.189 -58684.848 -58684.848 250.16526 250.16526 45719.265 45719.265 4.6674943 4.6674943 27000 -58418.712 -58418.712 -58683.922 -58683.922 256.50099 256.50099 45705.296 45705.296 1606.4448 1606.4448 Loop time of 76.4522 on 1 procs for 1000 steps with 8000 atoms Performance: 1.130 ns/day, 21.237 hours/ns, 13.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.081 | 76.081 | 76.081 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064242 | 0.064242 | 0.064242 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27623 | 0.27623 | 0.27623 | 0.0 | 0.36 Other | | 0.03033 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087224464166, Press = 0.454993143791626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58418.712 -58418.712 -58683.922 -58683.922 256.50099 256.50099 45705.296 45705.296 1606.4448 1606.4448 28000 -58422.279 -58422.279 -58682.928 -58682.928 252.08994 252.08994 45762.002 45762.002 -3827.9179 -3827.9179 Loop time of 75.6467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.013 hours/ns, 13.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.278 | 75.278 | 75.278 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063838 | 0.063838 | 0.063838 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.27509 | 0.27509 | 0.27509 | 0.0 | 0.36 Other | | 0.03009 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.106498734958, Press = -1.1798289125616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58422.279 -58422.279 -58682.928 -58682.928 252.08994 252.08994 45762.002 45762.002 -3827.9179 -3827.9179 29000 -58423.164 -58423.164 -58683.382 -58683.382 251.67336 251.67336 45677.803 45677.803 4203.1246 4203.1246 Loop time of 77.4489 on 1 procs for 1000 steps with 8000 atoms Performance: 1.116 ns/day, 21.514 hours/ns, 12.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.074 | 77.074 | 77.074 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064546 | 0.064546 | 0.064546 | 0.0 | 0.08 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.27949 | 0.27949 | 0.27949 | 0.0 | 0.36 Other | | 0.03048 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100845068476, Press = -4.49982113942461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58423.164 -58423.164 -58683.382 -58683.382 251.67336 251.67336 45677.803 45677.803 4203.1246 4203.1246 30000 -58422.234 -58422.234 -58683.753 -58683.753 252.93157 252.93157 45718.675 45718.675 203.49074 203.49074 Loop time of 76.8487 on 1 procs for 1000 steps with 8000 atoms Performance: 1.124 ns/day, 21.347 hours/ns, 13.013 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.477 | 76.477 | 76.477 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064422 | 0.064422 | 0.064422 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 0.36 Other | | 0.03034 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.112096637277, Press = 1.27978627913198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58422.234 -58422.234 -58683.753 -58683.753 252.93157 252.93157 45718.675 45718.675 203.49074 203.49074 31000 -58424.635 -58424.635 -58686.485 -58686.485 253.25193 253.25193 45735.226 45735.226 -1585.4974 -1585.4974 Loop time of 75.6325 on 1 procs for 1000 steps with 8000 atoms Performance: 1.142 ns/day, 21.009 hours/ns, 13.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.263 | 75.263 | 75.263 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063427 | 0.063427 | 0.063427 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.27551 | 0.27551 | 0.27551 | 0.0 | 0.36 Other | | 0.03008 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134826734563, Press = -1.66799617638161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58424.635 -58424.635 -58686.485 -58686.485 253.25193 253.25193 45735.226 45735.226 -1585.4974 -1585.4974 32000 -58426.28 -58426.28 -58688.045 -58688.045 253.16871 253.16871 45696.64 45696.64 2030.2375 2030.2375 Loop time of 75.518 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.149 | 75.149 | 75.149 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063562 | 0.063562 | 0.063562 | 0.0 | 0.08 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.27515 | 0.27515 | 0.27515 | 0.0 | 0.36 Other | | 0.02996 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.168537552955, Press = -0.568084996272073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58426.28 -58426.28 -58688.045 -58688.045 253.16871 253.16871 45696.64 45696.64 2030.2375 2030.2375 33000 -58426.117 -58426.117 -58685.997 -58685.997 251.34559 251.34559 45742.593 45742.593 -2280.2927 -2280.2927 Loop time of 75.8999 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.083 hours/ns, 13.175 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.53 | 75.53 | 75.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063752 | 0.063752 | 0.063752 | 0.0 | 0.08 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.27622 | 0.27622 | 0.27622 | 0.0 | 0.36 Other | | 0.03018 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.160955127031, Press = 0.939878009977057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58426.117 -58426.117 -58685.997 -58685.997 251.34559 251.34559 45742.593 45742.593 -2280.2927 -2280.2927 34000 -58429.303 -58429.303 -58688.425 -58688.425 250.61304 250.61304 45720.094 45720.094 -324.06463 -324.06463 Loop time of 75.9292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.091 hours/ns, 13.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.559 | 75.559 | 75.559 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06378 | 0.06378 | 0.06378 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.27634 | 0.27634 | 0.27634 | 0.0 | 0.36 Other | | 0.03027 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.159937523979, Press = -4.30089847036882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58429.303 -58429.303 -58688.425 -58688.425 250.61304 250.61304 45720.094 45720.094 -324.06463 -324.06463 35000 -58422.334 -58422.334 -58684.562 -58684.562 253.61717 253.61717 45703.406 45703.406 1657.7503 1657.7503 Loop time of 74.3862 on 1 procs for 1000 steps with 8000 atoms Performance: 1.162 ns/day, 20.663 hours/ns, 13.443 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.021 | 74.021 | 74.021 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062911 | 0.062911 | 0.062911 | 0.0 | 0.08 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 0.37 Other | | 0.0295 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.121294306132, Press = 0.434650488239414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58422.334 -58422.334 -58684.562 -58684.562 253.61717 253.61717 45703.406 45703.406 1657.7503 1657.7503 36000 -58430.276 -58430.276 -58687.256 -58687.256 248.54166 248.54166 45728.728 45728.728 -1181.0036 -1181.0036 Loop time of 70.8714 on 1 procs for 1000 steps with 8000 atoms Performance: 1.219 ns/day, 19.687 hours/ns, 14.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.515 | 70.515 | 70.515 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061481 | 0.061481 | 0.061481 | 0.0 | 0.09 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.26601 | 0.26601 | 0.26601 | 0.0 | 0.38 Other | | 0.02862 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.093571174895, Press = -0.905520728021129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58430.276 -58430.276 -58687.256 -58687.256 248.54166 248.54166 45728.728 45728.728 -1181.0036 -1181.0036 37000 -58425.997 -58425.997 -58688.927 -58688.927 254.29533 254.29533 45709.868 45709.868 713.39054 713.39054 Loop time of 70.6521 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.626 hours/ns, 14.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.296 | 70.296 | 70.296 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061173 | 0.061173 | 0.061173 | 0.0 | 0.09 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.2663 | 0.2663 | 0.2663 | 0.0 | 0.38 Other | | 0.02871 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.096971604106, Press = -1.57744131996361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58425.997 -58425.997 -58688.927 -58688.927 254.29533 254.29533 45709.868 45709.868 713.39054 713.39054 38000 -58418.058 -58418.058 -58682.396 -58682.396 255.65851 255.65851 45719.742 45719.742 381.83404 381.83404 Loop time of 69.9031 on 1 procs for 1000 steps with 8000 atoms Performance: 1.236 ns/day, 19.418 hours/ns, 14.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.55 | 69.55 | 69.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060397 | 0.060397 | 0.060397 | 0.0 | 0.09 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.26391 | 0.26391 | 0.26391 | 0.0 | 0.38 Other | | 0.0285 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125001639724, Press = 0.559245151577138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58418.058 -58418.058 -58682.396 -58682.396 255.65851 255.65851 45719.742 45719.742 381.83404 381.83404 39000 -58422.875 -58422.875 -58680.251 -58680.251 248.92409 248.92409 45756.88 45756.88 -3126.0397 -3126.0397 Loop time of 71.408 on 1 procs for 1000 steps with 8000 atoms Performance: 1.210 ns/day, 19.836 hours/ns, 14.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.051 | 71.051 | 71.051 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061082 | 0.061082 | 0.061082 | 0.0 | 0.09 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.26685 | 0.26685 | 0.26685 | 0.0 | 0.37 Other | | 0.02896 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.140875993659, Press = -2.57371544292625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58422.875 -58422.875 -58680.251 -58680.251 248.92409 248.92409 45756.88 45756.88 -3126.0397 -3126.0397 40000 -58427.38 -58427.38 -58686.577 -58686.577 250.68529 250.68529 45677.78 45677.78 3935.2626 3935.2626 Loop time of 70.6314 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.620 hours/ns, 14.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.276 | 70.276 | 70.276 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061028 | 0.061028 | 0.061028 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.26519 | 0.26519 | 0.26519 | 0.0 | 0.38 Other | | 0.02873 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.166230118443, Press = -0.814841923581477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58427.38 -58427.38 -58686.577 -58686.577 250.68529 250.68529 45677.78 45677.78 3935.2626 3935.2626 41000 -58421.422 -58421.422 -58681.501 -58681.501 251.53907 251.53907 45737.753 45737.753 -1366.9492 -1366.9492 Loop time of 68.044 on 1 procs for 1000 steps with 8000 atoms Performance: 1.270 ns/day, 18.901 hours/ns, 14.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.694 | 67.694 | 67.694 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059989 | 0.059989 | 0.059989 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.26142 | 0.26142 | 0.26142 | 0.0 | 0.38 Other | | 0.02857 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 157.99975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.155843473692, Press = 0.63416206707896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58421.422 -58421.422 -58681.501 -58681.501 251.53907 251.53907 45737.753 45737.753 -1366.9492 -1366.9492 42000 -58425.405 -58425.405 -58682.507 -58682.507 248.65956 248.65956 45722.183 45722.183 -87.70919 -87.70919 Loop time of 67.9173 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.866 hours/ns, 14.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.569 | 67.569 | 67.569 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059583 | 0.059583 | 0.059583 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.26056 | 0.26056 | 0.26056 | 0.0 | 0.38 Other | | 0.02799 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12905731693, Press = -1.73358785019002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58425.405 -58425.405 -58682.507 -58682.507 248.65956 248.65956 45722.183 45722.183 -87.70919 -87.70919 43000 -58419.709 -58419.709 -58682.165 -58682.165 253.83765 253.83765 45706.756 45706.756 1522.7531 1522.7531 Loop time of 67.4651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.740 hours/ns, 14.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.119 | 67.119 | 67.119 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059104 | 0.059104 | 0.059104 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.38 Other | | 0.02772 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 45720.1675123955 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0