# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.427092581987381*${_u_distance} variable latticeconst_converted equal 5.427092581987381*1 lattice diamond ${latticeconst_converted} lattice diamond 5.42709258198738 Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 159845.969888008 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 159845.969888008/(1*1*${_u_distance}) variable V0_metal equal 159845.969888008/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 159845.969888008*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 159845.969888008 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 159845.97 159845.97 2301.7287 2301.7287 1000 -36320.484 -36320.484 -36679.808 -36679.808 347.52554 347.52554 160698.15 160698.15 -464.16869 -464.16869 Loop time of 41.4989 on 1 procs for 1000 steps with 8000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.097 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.926 | 40.926 | 40.926 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090016 | 0.090016 | 0.090016 | 0.0 | 0.22 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.42796 | 0.42796 | 0.42796 | 0.0 | 1.03 Other | | 0.05495 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 368000.0 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36320.484 -36320.484 -36679.808 -36679.808 347.52554 347.52554 160698.15 160698.15 -464.16869 -464.16869 2000 -36357.451 -36357.451 -36689.332 -36689.332 320.9827 320.9827 160588.78 160588.78 32.771097 32.771097 Loop time of 49.9123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.865 hours/ns, 20.035 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.156 | 49.156 | 49.156 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092196 | 0.092196 | 0.092196 | 0.0 | 0.18 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.60788 | 0.60788 | 0.60788 | 0.0 | 1.22 Other | | 0.0565 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350478.0 ave 350478 max 350478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350478 Ave neighs/atom = 43.809750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36357.451 -36357.451 -36689.332 -36689.332 320.9827 320.9827 160588.78 160588.78 32.771097 32.771097 3000 -36338.686 -36338.686 -36693.582 -36693.582 343.24217 343.24217 160507.43 160507.43 613.77263 613.77263 Loop time of 49.0872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.361 | 48.361 | 48.361 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049835 | 0.049835 | 0.049835 | 0.0 | 0.10 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.58219 | 0.58219 | 0.58219 | 0.0 | 1.19 Other | | 0.09404 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350852.0 ave 350852 max 350852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350852 Ave neighs/atom = 43.856500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36338.686 -36338.686 -36693.582 -36693.582 343.24217 343.24217 160507.43 160507.43 613.77263 613.77263 4000 -36348.139 -36348.139 -36692.422 -36692.422 332.97785 332.97785 160716.19 160716.19 -659.91237 -659.91237 Loop time of 50.7226 on 1 procs for 1000 steps with 8000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.08 | 50.08 | 50.08 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 0.15 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.53442 | 0.53442 | 0.53442 | 0.0 | 1.05 Other | | 0.03381 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351482.0 ave 351482 max 351482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351482 Ave neighs/atom = 43.935250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36348.139 -36348.139 -36692.422 -36692.422 332.97785 332.97785 160716.19 160716.19 -659.91237 -659.91237 5000 -36346.762 -36346.762 -36688.511 -36688.511 330.52686 330.52686 160511.39 160511.39 500.18506 500.18506 Loop time of 41.7592 on 1 procs for 1000 steps with 8000 atoms Performance: 2.069 ns/day, 11.600 hours/ns, 23.947 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.215 | 41.215 | 41.215 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079855 | 0.079855 | 0.079855 | 0.0 | 0.19 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.42996 | 0.42996 | 0.42996 | 0.0 | 1.03 Other | | 0.03397 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350714.0 ave 350714 max 350714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350714 Ave neighs/atom = 43.839250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.376449578922, Press = 726.692849319502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36346.762 -36346.762 -36688.511 -36688.511 330.52686 330.52686 160511.39 160511.39 500.18506 500.18506 6000 -36341.974 -36341.974 -36680.962 -36680.962 327.85664 327.85664 160532.42 160532.42 261.64411 261.64411 Loop time of 47.9855 on 1 procs for 1000 steps with 8000 atoms Performance: 1.801 ns/day, 13.329 hours/ns, 20.840 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.243 | 47.243 | 47.243 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089998 | 0.089998 | 0.089998 | 0.0 | 0.19 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.49875 | 0.49875 | 0.49875 | 0.0 | 1.04 Other | | 0.1538 | | | 0.32 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351376.0 ave 351376 max 351376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351376 Ave neighs/atom = 43.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.70333205709, Press = 14.0520102690475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.974 -36341.974 -36680.962 -36680.962 327.85664 327.85664 160532.42 160532.42 261.64411 261.64411 7000 -36349.93 -36349.93 -36686.622 -36686.622 325.63523 325.63523 160648.69 160648.69 -423.28688 -423.28688 Loop time of 44.2775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.585 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.697 | 43.697 | 43.697 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05025 | 0.05025 | 0.05025 | 0.0 | 0.11 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.49676 | 0.49676 | 0.49676 | 0.0 | 1.12 Other | | 0.03372 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350494.0 ave 350494 max 350494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350494 Ave neighs/atom = 43.811750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117155304764, Press = 18.3346439559622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36349.93 -36349.93 -36686.622 -36686.622 325.63523 325.63523 160648.69 160648.69 -423.28688 -423.28688 8000 -36338.914 -36338.914 -36686.872 -36686.872 336.53182 336.53182 160533.97 160533.97 394.18751 394.18751 Loop time of 46.6292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.446 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.876 | 45.876 | 45.876 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070127 | 0.070127 | 0.070127 | 0.0 | 0.15 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.55973 | 0.55973 | 0.55973 | 0.0 | 1.20 Other | | 0.1237 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350446.0 ave 350446 max 350446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350446 Ave neighs/atom = 43.805750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070943864308, Press = 11.8236082381446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36338.914 -36338.914 -36686.872 -36686.872 336.53182 336.53182 160533.97 160533.97 394.18751 394.18751 9000 -36350.058 -36350.058 -36689.209 -36689.209 328.01429 328.01429 160633.56 160633.56 -237.13764 -237.13764 Loop time of 44.4408 on 1 procs for 1000 steps with 8000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.502 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.918 | 43.918 | 43.918 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069781 | 0.069781 | 0.069781 | 0.0 | 0.16 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.41972 | 0.41972 | 0.41972 | 0.0 | 0.94 Other | | 0.03373 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351180.0 ave 351180 max 351180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351180 Ave neighs/atom = 43.897500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035697781605, Press = 3.35262399110095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.058 -36350.058 -36689.209 -36689.209 328.01429 328.01429 160633.56 160633.56 -237.13764 -237.13764 10000 -36341.698 -36341.698 -36690.28 -36690.28 337.13588 337.13588 160656.71 160656.71 -238.75356 -238.75356 Loop time of 46.1938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.870 ns/day, 12.832 hours/ns, 21.648 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.484 | 45.484 | 45.484 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06985 | 0.06985 | 0.06985 | 0.0 | 0.15 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.60648 | 0.60648 | 0.60648 | 0.0 | 1.31 Other | | 0.03382 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350560.0 ave 350560 max 350560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350560 Ave neighs/atom = 43.820000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156312499641, Press = 12.7018295878764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.698 -36341.698 -36690.28 -36690.28 337.13588 337.13588 160656.71 160656.71 -238.75356 -238.75356 11000 -36344.822 -36344.822 -36688.341 -36688.341 332.23867 332.23867 160428.52 160428.52 1005.3834 1005.3834 Loop time of 49.4853 on 1 procs for 1000 steps with 8000 atoms Performance: 1.746 ns/day, 13.746 hours/ns, 20.208 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.86 | 48.86 | 48.86 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090957 | 0.090957 | 0.090957 | 0.0 | 0.18 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.45933 | 0.45933 | 0.45933 | 0.0 | 0.93 Other | | 0.07508 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350948.0 ave 350948 max 350948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350948 Ave neighs/atom = 43.868500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.205027743881, Press = 3.35285178493078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36344.822 -36344.822 -36688.341 -36688.341 332.23867 332.23867 160428.52 160428.52 1005.3834 1005.3834 12000 -36339.417 -36339.417 -36697.465 -36697.465 346.29055 346.29055 160707.33 160707.33 -525.06049 -525.06049 Loop time of 43.286 on 1 procs for 1000 steps with 8000 atoms Performance: 1.996 ns/day, 12.024 hours/ns, 23.102 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.614 | 42.614 | 42.614 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069752 | 0.069752 | 0.069752 | 0.0 | 0.16 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.54904 | 0.54904 | 0.54904 | 0.0 | 1.27 Other | | 0.05361 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351658.0 ave 351658 max 351658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351658 Ave neighs/atom = 43.957250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.469394760585, Press = 3.26621668710573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36339.417 -36339.417 -36697.465 -36697.465 346.29055 346.29055 160707.33 160707.33 -525.06049 -525.06049 13000 -36344.812 -36344.812 -36694.283 -36694.283 337.9952 337.9952 160555.47 160555.47 308.26562 308.26562 Loop time of 44.5976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.423 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.886 | 43.886 | 43.886 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 0.36 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.51823 | 0.51823 | 0.51823 | 0.0 | 1.16 Other | | 0.03348 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350934.0 ave 350934 max 350934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350934 Ave neighs/atom = 43.866750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446846220656, Press = 6.45397751772517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36344.812 -36344.812 -36694.283 -36694.283 337.9952 337.9952 160555.47 160555.47 308.26562 308.26562 14000 -36351.599 -36351.599 -36694.278 -36694.278 331.42677 331.42677 160540.47 160540.47 369.10329 369.10329 Loop time of 50.2054 on 1 procs for 1000 steps with 8000 atoms Performance: 1.721 ns/day, 13.946 hours/ns, 19.918 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.547 | 49.547 | 49.547 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089981 | 0.089981 | 0.089981 | 0.0 | 0.18 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.51434 | 0.51434 | 0.51434 | 0.0 | 1.02 Other | | 0.05454 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351126.0 ave 351126 max 351126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351126 Ave neighs/atom = 43.890750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.474732691561, Press = 2.27620774191542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36351.599 -36351.599 -36694.278 -36694.278 331.42677 331.42677 160540.47 160540.47 369.10329 369.10329 15000 -36340.693 -36340.693 -36690.864 -36690.864 338.67262 338.67262 160635.93 160635.93 -184.34933 -184.34933 Loop time of 42.0945 on 1 procs for 1000 steps with 8000 atoms Performance: 2.053 ns/day, 11.693 hours/ns, 23.756 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.521 | 41.521 | 41.521 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070016 | 0.070016 | 0.070016 | 0.0 | 0.17 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.44939 | 0.44939 | 0.44939 | 0.0 | 1.07 Other | | 0.05376 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351142.0 ave 351142 max 351142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351142 Ave neighs/atom = 43.892750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45822701438, Press = 3.24697848712956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.693 -36340.693 -36690.864 -36690.864 338.67262 338.67262 160635.93 160635.93 -184.34933 -184.34933 16000 -36348.814 -36348.814 -36688.476 -36688.476 328.50765 328.50765 160589.67 160589.67 8.2998426 8.2998426 Loop time of 47.6725 on 1 procs for 1000 steps with 8000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.976 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.065 | 47.065 | 47.065 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.23 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.46307 | 0.46307 | 0.46307 | 0.0 | 0.97 Other | | 0.03455 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350906.0 ave 350906 max 350906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350906 Ave neighs/atom = 43.863250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529248717126, Press = 3.07603041383552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36348.814 -36348.814 -36688.476 -36688.476 328.50765 328.50765 160589.67 160589.67 8.2998426 8.2998426 17000 -36343.923 -36343.923 -36689.289 -36689.289 334.02505 334.02505 160613.95 160613.95 -94.312313 -94.312313 Loop time of 50.6941 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.082 hours/ns, 19.726 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.037 | 50.037 | 50.037 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.28 Output | 4.72e-05 | 4.72e-05 | 4.72e-05 | 0.0 | 0.00 Modify | 0.48327 | 0.48327 | 0.48327 | 0.0 | 0.95 Other | | 0.03367 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350890.0 ave 350890 max 350890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350890 Ave neighs/atom = 43.861250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.533681586853, Press = 2.20705481655147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36343.923 -36343.923 -36689.289 -36689.289 334.02505 334.02505 160613.95 160613.95 -94.312313 -94.312313 18000 -36343.998 -36343.998 -36690.304 -36690.304 334.9342 334.9342 160657.3 160657.3 -398.21424 -398.21424 Loop time of 47.7132 on 1 procs for 1000 steps with 8000 atoms Performance: 1.811 ns/day, 13.254 hours/ns, 20.959 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.777 | 46.777 | 46.777 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.30 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.74065 | 0.74065 | 0.74065 | 0.0 | 1.55 Other | | 0.05335 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351092.0 ave 351092 max 351092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351092 Ave neighs/atom = 43.886500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.509541991728, Press = 2.78540060602416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36343.998 -36343.998 -36690.304 -36690.304 334.9342 334.9342 160657.3 160657.3 -398.21424 -398.21424 19000 -36346.643 -36346.643 -36689.019 -36689.019 331.1337 331.1337 160416.35 160416.35 1091.4462 1091.4462 Loop time of 47.3404 on 1 procs for 1000 steps with 8000 atoms Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.683 | 46.683 | 46.683 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.32 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.43559 | 0.43559 | 0.43559 | 0.0 | 0.92 Other | | 0.07199 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350596.0 ave 350596 max 350596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350596 Ave neighs/atom = 43.824500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.459240231531, Press = 2.80382623364917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.643 -36346.643 -36689.019 -36689.019 331.1337 331.1337 160416.35 160416.35 1091.4462 1091.4462 20000 -36348.935 -36348.935 -36693.88 -36693.88 333.61773 333.61773 160653.97 160653.97 -327.32322 -327.32322 Loop time of 44.8159 on 1 procs for 1000 steps with 8000 atoms Performance: 1.928 ns/day, 12.449 hours/ns, 22.313 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.134 | 44.134 | 44.134 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069603 | 0.069603 | 0.069603 | 0.0 | 0.16 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.53822 | 0.53822 | 0.53822 | 0.0 | 1.20 Other | | 0.07371 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351634.0 ave 351634 max 351634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351634 Ave neighs/atom = 43.954250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442290293057, Press = 0.850185506106494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36348.935 -36348.935 -36693.88 -36693.88 333.61773 333.61773 160653.97 160653.97 -327.32322 -327.32322 21000 -36344.219 -36344.219 -36689.176 -36689.176 333.62977 333.62977 160604.09 160604.09 -57.753865 -57.753865 Loop time of 47.1142 on 1 procs for 1000 steps with 8000 atoms Performance: 1.834 ns/day, 13.087 hours/ns, 21.225 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.509 | 46.509 | 46.509 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050072 | 0.050072 | 0.050072 | 0.0 | 0.11 Output | 8.51e-05 | 8.51e-05 | 8.51e-05 | 0.0 | 0.00 Modify | 0.50057 | 0.50057 | 0.50057 | 0.0 | 1.06 Other | | 0.05395 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350548.0 ave 350548 max 350548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350548 Ave neighs/atom = 43.818500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.471851188054, Press = 2.87558228955099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36344.219 -36344.219 -36689.176 -36689.176 333.62977 333.62977 160604.09 160604.09 -57.753865 -57.753865 22000 -36350.52 -36350.52 -36692.763 -36692.763 331.00494 331.00494 160502.53 160502.53 517.31044 517.31044 Loop time of 49.8399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.844 hours/ns, 20.064 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.054 | 49.054 | 49.054 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069718 | 0.069718 | 0.069718 | 0.0 | 0.14 Output | 6.39e-05 | 6.39e-05 | 6.39e-05 | 0.0 | 0.00 Modify | 0.62215 | 0.62215 | 0.62215 | 0.0 | 1.25 Other | | 0.09376 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350574.0 ave 350574 max 350574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350574 Ave neighs/atom = 43.821750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424990305828, Press = 1.06712317771708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36350.52 -36350.52 -36692.763 -36692.763 331.00494 331.00494 160502.53 160502.53 517.31044 517.31044 23000 -36341.56 -36341.56 -36693.634 -36693.634 340.51342 340.51342 160738.54 160738.54 -805.34716 -805.34716 Loop time of 44.9126 on 1 procs for 1000 steps with 8000 atoms Performance: 1.924 ns/day, 12.476 hours/ns, 22.265 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.342 | 44.342 | 44.342 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073145 | 0.073145 | 0.073145 | 0.0 | 0.16 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.46308 | 0.46308 | 0.46308 | 0.0 | 1.03 Other | | 0.03383 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351496.0 ave 351496 max 351496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351496 Ave neighs/atom = 43.937000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405201169963, Press = 1.25873241792705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36341.56 -36341.56 -36693.634 -36693.634 340.51342 340.51342 160738.54 160738.54 -805.34716 -805.34716 24000 -36346.146 -36346.146 -36687.384 -36687.384 330.03302 330.03302 160529.1 160529.1 392.32763 392.32763 Loop time of 42.3291 on 1 procs for 1000 steps with 8000 atoms Performance: 2.041 ns/day, 11.758 hours/ns, 23.624 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.67 | 41.67 | 41.67 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.26 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.49517 | 0.49517 | 0.49517 | 0.0 | 1.17 Other | | 0.0537 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350594.0 ave 350594 max 350594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350594 Ave neighs/atom = 43.824250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405673685677, Press = 2.88245967776377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36346.146 -36346.146 -36687.384 -36687.384 330.03302 330.03302 160529.1 160529.1 392.32763 392.32763 25000 -36345.786 -36345.786 -36690.514 -36690.514 333.40805 333.40805 160528.11 160528.11 365.36663 365.36663 Loop time of 43.2678 on 1 procs for 1000 steps with 8000 atoms Performance: 1.997 ns/day, 12.019 hours/ns, 23.112 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.638 | 42.638 | 42.638 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080329 | 0.080329 | 0.080329 | 0.0 | 0.19 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.49611 | 0.49611 | 0.49611 | 0.0 | 1.15 Other | | 0.05342 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351348.0 ave 351348 max 351348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351348 Ave neighs/atom = 43.918500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472480473923, Press = 0.113913218589111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36345.786 -36345.786 -36690.514 -36690.514 333.40805 333.40805 160528.11 160528.11 365.36663 365.36663 26000 -36339.899 -36339.899 -36689.31 -36689.31 337.93747 337.93747 160706.08 160706.08 -562.33121 -562.33121 Loop time of 40.8356 on 1 procs for 1000 steps with 8000 atoms Performance: 2.116 ns/day, 11.343 hours/ns, 24.488 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.201 | 40.201 | 40.201 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.25 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.49712 | 0.49712 | 0.49712 | 0.0 | 1.22 Other | | 0.03338 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351418.0 ave 351418 max 351418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351418 Ave neighs/atom = 43.927250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.501481315718, Press = 1.99773722982911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36339.899 -36339.899 -36689.31 -36689.31 337.93747 337.93747 160706.08 160706.08 -562.33121 -562.33121 27000 -36345.62 -36345.62 -36690.882 -36690.882 333.92462 333.92462 160525.55 160525.55 423.47884 423.47884 Loop time of 43.45 on 1 procs for 1000 steps with 8000 atoms Performance: 1.988 ns/day, 12.069 hours/ns, 23.015 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.908 | 42.908 | 42.908 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070151 | 0.070151 | 0.070151 | 0.0 | 0.16 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.43857 | 0.43857 | 0.43857 | 0.0 | 1.01 Other | | 0.03364 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350696.0 ave 350696 max 350696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350696 Ave neighs/atom = 43.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.553387877563, Press = 1.76508556480652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36345.62 -36345.62 -36690.882 -36690.882 333.92462 333.92462 160525.55 160525.55 423.47884 423.47884 28000 -36337.806 -36337.806 -36687.062 -36687.062 337.78745 337.78745 160615.31 160615.31 -39.083396 -39.083396 Loop time of 41.5871 on 1 procs for 1000 steps with 8000 atoms Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.952 | 40.952 | 40.952 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.26 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.47119 | 0.47119 | 0.47119 | 0.0 | 1.13 Other | | 0.05376 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351290.0 ave 351290 max 351290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351290 Ave neighs/atom = 43.911250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.547848154523, Press = 0.832357114352958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36337.806 -36337.806 -36687.062 -36687.062 337.78745 337.78745 160615.31 160615.31 -39.083396 -39.083396 29000 -36342.728 -36342.728 -36683.863 -36683.863 329.93321 329.93321 160688.45 160688.45 -475.20091 -475.20091 Loop time of 39.7221 on 1 procs for 1000 steps with 8000 atoms Performance: 2.175 ns/day, 11.034 hours/ns, 25.175 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.195 | 39.195 | 39.195 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051352 | 0.051352 | 0.051352 | 0.0 | 0.13 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.44254 | 0.44254 | 0.44254 | 0.0 | 1.11 Other | | 0.03336 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350622.0 ave 350622 max 350622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350622 Ave neighs/atom = 43.827750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.630426674862, Press = 1.86956223397582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36342.728 -36342.728 -36683.863 -36683.863 329.93321 329.93321 160688.45 160688.45 -475.20091 -475.20091 30000 -36350.15 -36350.15 -36691.102 -36691.102 329.75624 329.75624 160361.42 160361.42 1398.2673 1398.2673 Loop time of 39.3468 on 1 procs for 1000 steps with 8000 atoms Performance: 2.196 ns/day, 10.930 hours/ns, 25.415 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.862 | 38.862 | 38.862 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048833 | 0.048833 | 0.048833 | 0.0 | 0.12 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.38214 | 0.38214 | 0.38214 | 0.0 | 0.97 Other | | 0.05393 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350496.0 ave 350496 max 350496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350496 Ave neighs/atom = 43.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.589036531037, Press = 1.96623185578792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36350.15 -36350.15 -36691.102 -36691.102 329.75624 329.75624 160361.42 160361.42 1398.2673 1398.2673 31000 -36343.874 -36343.874 -36688.121 -36688.121 332.94351 332.94351 160700.33 160700.33 -613.52716 -613.52716 Loop time of 41.1906 on 1 procs for 1000 steps with 8000 atoms Performance: 2.098 ns/day, 11.442 hours/ns, 24.277 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.594 | 40.594 | 40.594 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071001 | 0.071001 | 0.071001 | 0.0 | 0.17 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.49187 | 0.49187 | 0.49187 | 0.0 | 1.19 Other | | 0.03403 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351890.0 ave 351890 max 351890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351890 Ave neighs/atom = 43.986250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.571352692505, Press = -0.0291185341965035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36343.874 -36343.874 -36688.121 -36688.121 332.94351 332.94351 160700.33 160700.33 -613.52716 -613.52716 32000 -36343.487 -36343.487 -36692.649 -36692.649 337.696 337.696 160641.9 160641.9 -180.83362 -180.83362 Loop time of 38.9844 on 1 procs for 1000 steps with 8000 atoms Performance: 2.216 ns/day, 10.829 hours/ns, 25.651 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.469 | 38.469 | 38.469 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048963 | 0.048963 | 0.048963 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.43255 | 0.43255 | 0.43255 | 0.0 | 1.11 Other | | 0.0337 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350460.0 ave 350460 max 350460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350460 Ave neighs/atom = 43.807500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.57907392141, Press = 2.15701494227462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36343.487 -36343.487 -36692.649 -36692.649 337.696 337.696 160641.9 160641.9 -180.83362 -180.83362 33000 -36348.253 -36348.253 -36691.566 -36691.566 332.03918 332.03918 160526.15 160526.15 497.60212 497.60212 Loop time of 38.8955 on 1 procs for 1000 steps with 8000 atoms Performance: 2.221 ns/day, 10.804 hours/ns, 25.710 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.253 | 38.253 | 38.253 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088865 | 0.088865 | 0.088865 | 0.0 | 0.23 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.5201 | 0.5201 | 0.5201 | 0.0 | 1.34 Other | | 0.03302 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350844.0 ave 350844 max 350844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350844 Ave neighs/atom = 43.855500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.618193931541, Press = 1.22182243720538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36348.253 -36348.253 -36691.566 -36691.566 332.03918 332.03918 160526.15 160526.15 497.60212 497.60212 34000 -36343.801 -36343.801 -36688.956 -36688.956 333.82112 333.82112 160648.64 160648.64 -306.71255 -306.71255 Loop time of 37.9644 on 1 procs for 1000 steps with 8000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.340 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.464 | 37.464 | 37.464 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048551 | 0.048551 | 0.048551 | 0.0 | 0.13 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.41823 | 0.41823 | 0.41823 | 0.0 | 1.10 Other | | 0.03337 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351358.0 ave 351358 max 351358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351358 Ave neighs/atom = 43.919750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.608742768538, Press = 0.954744623976716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36343.801 -36343.801 -36688.956 -36688.956 333.82112 333.82112 160648.64 160648.64 -306.71255 -306.71255 35000 -36345.628 -36345.628 -36688.239 -36688.239 331.36078 331.36078 160594.49 160594.49 41.292803 41.292803 Loop time of 37.3151 on 1 procs for 1000 steps with 8000 atoms Performance: 2.315 ns/day, 10.365 hours/ns, 26.799 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.727 | 36.727 | 36.727 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053775 | 0.053775 | 0.053775 | 0.0 | 0.14 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.50033 | 0.50033 | 0.50033 | 0.0 | 1.34 Other | | 0.03384 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350828.0 ave 350828 max 350828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350828 Ave neighs/atom = 43.853500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.546807671764, Press = 1.63511908109744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36345.628 -36345.628 -36688.239 -36688.239 331.36078 331.36078 160594.49 160594.49 41.292803 41.292803 36000 -36352.348 -36352.348 -36689.325 -36689.325 325.91148 325.91148 160487.11 160487.11 588.84679 588.84679 Loop time of 35.3047 on 1 procs for 1000 steps with 8000 atoms Performance: 2.447 ns/day, 9.807 hours/ns, 28.325 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.771 | 34.771 | 34.771 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049439 | 0.049439 | 0.049439 | 0.0 | 0.14 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.45095 | 0.45095 | 0.45095 | 0.0 | 1.28 Other | | 0.03342 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350854.0 ave 350854 max 350854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350854 Ave neighs/atom = 43.856750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.505612447501, Press = 0.385790322083637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36352.348 -36352.348 -36689.325 -36689.325 325.91148 325.91148 160487.11 160487.11 588.84679 588.84679 37000 -36339.738 -36339.738 -36685.128 -36685.128 334.04835 334.04835 160827.84 160827.84 -1418.193 -1418.193 Loop time of 35.4547 on 1 procs for 1000 steps with 8000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.205 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.969 | 34.969 | 34.969 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04894 | 0.04894 | 0.04894 | 0.0 | 0.14 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.40284 | 0.40284 | 0.40284 | 0.0 | 1.14 Other | | 0.0343 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351092.0 ave 351092 max 351092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351092 Ave neighs/atom = 43.886500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461954119864, Press = 1.04380030040576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36339.738 -36339.738 -36685.128 -36685.128 334.04835 334.04835 160827.84 160827.84 -1418.193 -1418.193 38000 -36346.458 -36346.458 -36691.476 -36691.476 333.68876 333.68876 160551.08 160551.08 308.48661 308.48661 Loop time of 35.5975 on 1 procs for 1000 steps with 8000 atoms Performance: 2.427 ns/day, 9.888 hours/ns, 28.092 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.035 | 35.035 | 35.035 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10974 | 0.10974 | 0.10974 | 0.0 | 0.31 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.39977 | 0.39977 | 0.39977 | 0.0 | 1.12 Other | | 0.05305 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349876.0 ave 349876 max 349876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349876 Ave neighs/atom = 43.734500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.487479566747, Press = 1.63560050061541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36346.458 -36346.458 -36691.476 -36691.476 333.68876 333.68876 160551.08 160551.08 308.48661 308.48661 39000 -36338.58 -36338.58 -36688.228 -36688.228 338.16648 338.16648 160606.04 160606.04 5.5614999 5.5614999 Loop time of 36.0588 on 1 procs for 1000 steps with 8000 atoms Performance: 2.396 ns/day, 10.016 hours/ns, 27.733 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.555 | 35.555 | 35.555 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049211 | 0.049211 | 0.049211 | 0.0 | 0.14 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.40008 | 0.40008 | 0.40008 | 0.0 | 1.11 Other | | 0.05461 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351052.0 ave 351052 max 351052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351052 Ave neighs/atom = 43.881500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486132221164, Press = 0.701440065865733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36338.58 -36338.58 -36688.228 -36688.228 338.16648 338.16648 160606.04 160606.04 5.5614999 5.5614999 40000 -36347.802 -36347.802 -36692.455 -36692.455 333.33514 333.33514 160702.55 160702.55 -594.71005 -594.71005 Loop time of 36.3995 on 1 procs for 1000 steps with 8000 atoms Performance: 2.374 ns/day, 10.111 hours/ns, 27.473 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.783 | 35.783 | 35.783 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048229 | 0.048229 | 0.048229 | 0.0 | 0.13 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.49526 | 0.49526 | 0.49526 | 0.0 | 1.36 Other | | 0.0734 | | | 0.20 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350974.0 ave 350974 max 350974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350974 Ave neighs/atom = 43.871750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529844483092, Press = 1.29940474608488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36347.802 -36347.802 -36692.455 -36692.455 333.33514 333.33514 160702.55 160702.55 -594.71005 -594.71005 41000 -36340.578 -36340.578 -36689.116 -36689.116 337.09308 337.09308 160441.82 160441.82 1025.3978 1025.3978 Loop time of 35.4545 on 1 procs for 1000 steps with 8000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.205 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.024 | 35.024 | 35.024 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049052 | 0.049052 | 0.049052 | 0.0 | 0.14 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.32804 | 0.32804 | 0.32804 | 0.0 | 0.93 Other | | 0.05331 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350776.0 ave 350776 max 350776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350776 Ave neighs/atom = 43.847000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529490541806, Press = 1.11911572846317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36340.578 -36340.578 -36689.116 -36689.116 337.09308 337.09308 160441.82 160441.82 1025.3978 1025.3978 42000 -36339.033 -36339.033 -36690.466 -36690.466 339.89278 339.89278 160692.44 160692.44 -562.68094 -562.68094 Loop time of 36.2308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.064 hours/ns, 27.601 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.671 | 35.671 | 35.671 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048847 | 0.048847 | 0.048847 | 0.0 | 0.13 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.45718 | 0.45718 | 0.45718 | 0.0 | 1.26 Other | | 0.05388 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351418.0 ave 351418 max 351418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351418 Ave neighs/atom = 43.927250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.533653822775, Press = 0.437256551404447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36339.033 -36339.033 -36690.466 -36690.466 339.89278 339.89278 160692.44 160692.44 -562.68094 -562.68094 43000 -36346.932 -36346.932 -36691.548 -36691.548 333.29982 333.29982 160618.92 160618.92 -126.73964 -126.73964 Loop time of 34.6846 on 1 procs for 1000 steps with 8000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.831 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.175 | 34.175 | 34.175 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048577 | 0.048577 | 0.048577 | 0.0 | 0.14 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.37787 | 0.37787 | 0.37787 | 0.0 | 1.09 Other | | 0.08305 | | | 0.24 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350506.0 ave 350506 max 350506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350506 Ave neighs/atom = 43.813250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.496158617357, Press = 1.42379716791149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36346.932 -36346.932 -36691.548 -36691.548 333.29982 333.29982 160618.92 160618.92 -126.73964 -126.73964 44000 -36347.611 -36347.611 -36691.918 -36691.918 333.00109 333.00109 160525.02 160525.02 387.66295 387.66295 Loop time of 34.7438 on 1 procs for 1000 steps with 8000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.782 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.273 | 34.273 | 34.273 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075261 | 0.075261 | 0.075261 | 0.0 | 0.22 Output | 8.52e-05 | 8.52e-05 | 8.52e-05 | 0.0 | 0.00 Modify | 0.34157 | 0.34157 | 0.34157 | 0.0 | 0.98 Other | | 0.05362 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350744.0 ave 350744 max 350744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350744 Ave neighs/atom = 43.843000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473088637378, Press = 0.808415336791838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36347.611 -36347.611 -36691.918 -36691.918 333.00109 333.00109 160525.02 160525.02 387.66295 387.66295 45000 -36342.189 -36342.189 -36686.769 -36686.769 333.26427 333.26427 160701.88 160701.88 -707.59282 -707.59282 Loop time of 35.1706 on 1 procs for 1000 steps with 8000 atoms Performance: 2.457 ns/day, 9.770 hours/ns, 28.433 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.523 | 34.523 | 34.523 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091911 | 0.091911 | 0.091911 | 0.0 | 0.26 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.52199 | 0.52199 | 0.52199 | 0.0 | 1.48 Other | | 0.03322 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351468.0 ave 351468 max 351468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351468 Ave neighs/atom = 43.933500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.424912431855, Press = 0.790797588674084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36342.189 -36342.189 -36686.769 -36686.769 333.26427 333.26427 160701.88 160701.88 -707.59282 -707.59282 46000 -36349.394 -36349.394 -36695.236 -36695.236 334.48502 334.48502 160523.82 160523.82 374.52413 374.52413 Loop time of 37.2387 on 1 procs for 1000 steps with 8000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.854 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.715 | 36.715 | 36.715 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 0.32 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.36939 | 0.36939 | 0.36939 | 0.0 | 0.99 Other | | 0.0357 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350074.0 ave 350074 max 350074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350074 Ave neighs/atom = 43.759250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401857804357, Press = 1.3785980306049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36349.394 -36349.394 -36695.236 -36695.236 334.48502 334.48502 160523.82 160523.82 374.52413 374.52413 47000 -36342.555 -36342.555 -36686.737 -36686.737 332.88032 332.88032 160533.51 160533.51 450.96689 450.96689 Loop time of 35.2308 on 1 procs for 1000 steps with 8000 atoms Performance: 2.452 ns/day, 9.786 hours/ns, 28.384 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 0.19 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.34986 | 0.34986 | 0.34986 | 0.0 | 0.99 Other | | 0.03325 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351284.0 ave 351284 max 351284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351284 Ave neighs/atom = 43.910500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428806126392, Press = 0.213127033460484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36342.555 -36342.555 -36686.737 -36686.737 332.88032 332.88032 160533.51 160533.51 450.96689 450.96689 48000 -36341.102 -36341.102 -36687.79 -36687.79 335.30363 335.30363 160739.48 160739.48 -780.25043 -780.25043 Loop time of 37.0631 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.295 hours/ns, 26.981 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.553 | 36.553 | 36.553 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.24 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.38831 | 0.38831 | 0.38831 | 0.0 | 1.05 Other | | 0.03318 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351112.0 ave 351112 max 351112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351112 Ave neighs/atom = 43.889000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428917913845, Press = 1.06345665518925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36341.102 -36341.102 -36687.79 -36687.79 335.30363 335.30363 160739.48 160739.48 -780.25043 -780.25043 49000 -36349.957 -36349.957 -36698.289 -36698.289 336.89406 336.89406 160504.17 160504.17 531.0358 531.0358 Loop time of 34.5391 on 1 procs for 1000 steps with 8000 atoms Performance: 2.502 ns/day, 9.594 hours/ns, 28.953 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068846 | 0.068846 | 0.068846 | 0.0 | 0.20 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.39756 | 0.39756 | 0.39756 | 0.0 | 1.15 Other | | 0.03333 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350370.0 ave 350370 max 350370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350370 Ave neighs/atom = 43.796250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.433091712218, Press = 0.942016983346632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36349.957 -36349.957 -36698.289 -36698.289 336.89406 336.89406 160504.17 160504.17 531.0358 531.0358 50000 -36346.888 -36346.888 -36690.43 -36690.43 332.26098 332.26098 160611.67 160611.67 -44.22382 -44.22382 Loop time of 35.1143 on 1 procs for 1000 steps with 8000 atoms Performance: 2.461 ns/day, 9.754 hours/ns, 28.478 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.653 | 34.653 | 34.653 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048486 | 0.048486 | 0.048486 | 0.0 | 0.14 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.37948 | 0.37948 | 0.37948 | 0.0 | 1.08 Other | | 0.03341 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351580.0 ave 351580 max 351580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351580 Ave neighs/atom = 43.947500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422543493568, Press = 0.485032345067766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36346.888 -36346.888 -36690.43 -36690.43 332.26098 332.26098 160611.67 160611.67 -44.22382 -44.22382 51000 -36345.31 -36345.31 -36688.612 -36688.612 332.02889 332.02889 160628.3 160628.3 -133.50762 -133.50762 Loop time of 34.1379 on 1 procs for 1000 steps with 8000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.293 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.713 | 33.713 | 33.713 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 0.20 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.95 Other | | 0.03327 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350828.0 ave 350828 max 350828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350828 Ave neighs/atom = 43.853500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377690098368, Press = 1.00358559370971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36345.31 -36345.31 -36688.612 -36688.612 332.02889 332.02889 160628.3 160628.3 -133.50762 -133.50762 52000 -36349.311 -36349.311 -36693.578 -36693.578 332.96258 332.96258 160455.7 160455.7 878.69346 878.69346 Loop time of 34.1644 on 1 procs for 1000 steps with 8000 atoms Performance: 2.529 ns/day, 9.490 hours/ns, 29.270 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.746 | 33.746 | 33.746 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048143 | 0.048143 | 0.048143 | 0.0 | 0.14 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 0.99 Other | | 0.03304 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350686.0 ave 350686 max 350686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350686 Ave neighs/atom = 43.835750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35738562288, Press = 0.749042617305349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36349.311 -36349.311 -36693.578 -36693.578 332.96258 332.96258 160455.7 160455.7 878.69346 878.69346 53000 -36340.72 -36340.72 -36690.187 -36690.187 337.99197 337.99197 160758.22 160758.22 -854.72521 -854.72521 Loop time of 35.6635 on 1 procs for 1000 steps with 8000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.040 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.166 | 35.166 | 35.166 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048985 | 0.048985 | 0.048985 | 0.0 | 0.14 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 1.16 Other | | 0.03341 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351418.0 ave 351418 max 351418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351418 Ave neighs/atom = 43.927250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 160597.889435177 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0