# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3040000051260003*${_u_distance} variable latticeconst_converted equal 3.3040000051260003*1 lattice bcc ${latticeconst_converted} lattice bcc 3.304000005126 Lattice spacing in x,y,z = 3.304 3.304 3.304 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000303984 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36067.8386318726 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*${_u_distance}) variable V0_metal equal 36067.8386318726/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36067.8386318726*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36067.8386318726 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.253 -16124.253 -16200 -16200 293.15 293.15 36067.839 36067.839 2243.1815 2243.1815 1000 -16048.005 -16048.005 -16120.373 -16120.373 280.07354 280.07354 36093.645 36093.645 3316.9822 3316.9822 Loop time of 5.77903 on 1 procs for 1000 steps with 2000 atoms Performance: 14.951 ns/day, 1.605 hours/ns, 173.040 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5834 | 5.5834 | 5.5834 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 2.79 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176000 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16048.005 -16048.005 -16120.373 -16120.373 280.07354 280.07354 36093.645 36093.645 3316.9822 3316.9822 2000 -16044.723 -16044.723 -16128.986 -16128.986 326.10727 326.10727 36147.615 36147.615 682.3298 682.3298 Loop time of 6.30866 on 1 procs for 1000 steps with 2000 atoms Performance: 13.695 ns/day, 1.752 hours/ns, 158.512 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0312 | 6.0312 | 6.0312 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064104 | 0.064104 | 0.064104 | 0.0 | 1.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 3.21 Other | | 0.01071 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176882 ave 176882 max 176882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176882 Ave neighs/atom = 88.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16044.723 -16044.723 -16128.986 -16128.986 326.10727 326.10727 36147.615 36147.615 682.3298 682.3298 3000 -16049.202 -16049.202 -16123.799 -16123.799 288.70019 288.70019 36157.162 36157.162 -108.90919 -108.90919 Loop time of 6.28622 on 1 procs for 1000 steps with 2000 atoms Performance: 13.744 ns/day, 1.746 hours/ns, 159.078 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0095 | 6.0095 | 6.0095 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063862 | 0.063862 | 0.063862 | 0.0 | 1.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 2.58 Other | | 0.05079 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176048 ave 176048 max 176048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176048 Ave neighs/atom = 88.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16049.202 -16049.202 -16123.799 -16123.799 288.70019 288.70019 36157.162 36157.162 -108.90919 -108.90919 4000 -16046.981 -16046.981 -16123.686 -16123.686 296.85768 296.85768 36203.119 36203.119 -2501.7121 -2501.7121 Loop time of 6.31471 on 1 procs for 1000 steps with 2000 atoms Performance: 13.682 ns/day, 1.754 hours/ns, 158.360 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0573 | 6.0573 | 6.0573 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044118 | 0.044118 | 0.044118 | 0.0 | 0.70 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 3.21 Other | | 0.01071 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175468 ave 175468 max 175468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175468 Ave neighs/atom = 87.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16046.981 -16046.981 -16123.686 -16123.686 296.85768 296.85768 36203.119 36203.119 -2501.7121 -2501.7121 5000 -16048.754 -16048.754 -16125.203 -16125.203 295.86714 295.86714 36214.258 36214.258 -2995.4541 -2995.4541 Loop time of 6.25695 on 1 procs for 1000 steps with 2000 atoms Performance: 13.809 ns/day, 1.738 hours/ns, 159.822 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8778 | 5.8778 | 5.8778 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.99 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18408 | 0.18408 | 0.18408 | 0.0 | 2.94 Other | | 0.07082 | | | 1.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174890 ave 174890 max 174890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174890 Ave neighs/atom = 87.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.361084596507, Press = 242.971253022704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16048.754 -16048.754 -16125.203 -16125.203 295.86714 295.86714 36214.258 36214.258 -2995.4541 -2995.4541 6000 -16048.052 -16048.052 -16129.204 -16129.204 314.06359 314.06359 36181.523 36181.523 -1373.3297 -1373.3297 Loop time of 6.26428 on 1 procs for 1000 steps with 2000 atoms Performance: 13.792 ns/day, 1.740 hours/ns, 159.635 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0027 | 6.0027 | 6.0027 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064421 | 0.064421 | 0.064421 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18623 | 0.18623 | 0.18623 | 0.0 | 2.97 Other | | 0.01088 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174738 ave 174738 max 174738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174738 Ave neighs/atom = 87.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931282684872, Press = 13.7526651453778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16048.052 -16048.052 -16129.204 -16129.204 314.06359 314.06359 36181.523 36181.523 -1373.3297 -1373.3297 7000 -16050.348 -16050.348 -16131.363 -16131.363 313.53737 313.53737 36161.93 36161.93 -234.87728 -234.87728 Loop time of 6.31796 on 1 procs for 1000 steps with 2000 atoms Performance: 13.675 ns/day, 1.755 hours/ns, 158.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0561 | 6.0561 | 6.0561 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20713 | 0.20713 | 0.20713 | 0.0 | 3.28 Other | | 0.0106 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175282 ave 175282 max 175282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175282 Ave neighs/atom = 87.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.560353669299, Press = 14.7428639665592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16050.348 -16050.348 -16131.363 -16131.363 313.53737 313.53737 36161.93 36161.93 -234.87728 -234.87728 8000 -16048.154 -16048.154 -16121.962 -16121.962 285.64336 285.64336 36149.261 36149.261 465.82608 465.82608 Loop time of 6.26976 on 1 procs for 1000 steps with 2000 atoms Performance: 13.780 ns/day, 1.742 hours/ns, 159.496 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0292 | 6.0292 | 6.0292 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064061 | 0.064061 | 0.064061 | 0.0 | 1.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 2.64 Other | | 0.01066 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175678 ave 175678 max 175678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175678 Ave neighs/atom = 87.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.250992770286, Press = 16.117049604516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16048.154 -16048.154 -16121.962 -16121.962 285.64336 285.64336 36149.261 36149.261 465.82608 465.82608 9000 -16047.315 -16047.315 -16120.082 -16120.082 281.61586 281.61586 36119.049 36119.049 1987.1003 1987.1003 Loop time of 6.31901 on 1 procs for 1000 steps with 2000 atoms Performance: 13.673 ns/day, 1.755 hours/ns, 158.253 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0788 | 6.0788 | 6.0788 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064211 | 0.064211 | 0.064211 | 0.0 | 1.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14528 | 0.14528 | 0.14528 | 0.0 | 2.30 Other | | 0.03073 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175736 ave 175736 max 175736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175736 Ave neighs/atom = 87.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803222497461, Press = 16.1332982750845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16047.315 -16047.315 -16120.082 -16120.082 281.61586 281.61586 36119.049 36119.049 1987.1003 1987.1003 10000 -16046.689 -16046.689 -16122.948 -16122.948 295.13035 295.13035 36096.156 36096.156 3269.2287 3269.2287 Loop time of 6.21343 on 1 procs for 1000 steps with 2000 atoms Performance: 13.905 ns/day, 1.726 hours/ns, 160.942 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8345 | 5.8345 | 5.8345 | 0.0 | 93.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064003 | 0.064003 | 0.064003 | 0.0 | 1.03 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.30422 | 0.30422 | 0.30422 | 0.0 | 4.90 Other | | 0.01069 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176276 ave 176276 max 176276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176276 Ave neighs/atom = 88.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321109544869, Press = 22.4654509232704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16046.689 -16046.689 -16122.948 -16122.948 295.13035 295.13035 36096.156 36096.156 3269.2287 3269.2287 11000 -16046.452 -16046.452 -16125.74 -16125.74 306.85091 306.85091 36149.645 36149.645 494.4235 494.4235 Loop time of 6.23958 on 1 procs for 1000 steps with 2000 atoms Performance: 13.847 ns/day, 1.733 hours/ns, 160.267 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9597 | 5.9597 | 5.9597 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063833 | 0.063833 | 0.063833 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18538 | 0.18538 | 0.18538 | 0.0 | 2.97 Other | | 0.03063 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176900 ave 176900 max 176900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176900 Ave neighs/atom = 88.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.209312332889, Press = 17.2124087062846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16046.452 -16046.452 -16125.74 -16125.74 306.85091 306.85091 36149.645 36149.645 494.4235 494.4235 12000 -16046.459 -16046.459 -16121.661 -16121.661 291.03845 291.03845 36152.26 36152.26 300.34824 300.34824 Loop time of 6.31601 on 1 procs for 1000 steps with 2000 atoms Performance: 13.680 ns/day, 1.754 hours/ns, 158.328 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9139 | 5.9139 | 5.9139 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083798 | 0.083798 | 0.083798 | 0.0 | 1.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 4.55 Other | | 0.0307 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175720 ave 175720 max 175720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175720 Ave neighs/atom = 87.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364508924811, Press = 10.2465215824098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16046.459 -16046.459 -16121.661 -16121.661 291.03845 291.03845 36152.26 36152.26 300.34824 300.34824 13000 -16051.38 -16051.38 -16127.748 -16127.748 295.54919 295.54919 36164.689 36164.689 -651.8622 -651.8622 Loop time of 6.30941 on 1 procs for 1000 steps with 2000 atoms Performance: 13.694 ns/day, 1.753 hours/ns, 158.494 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0674 | 6.0674 | 6.0674 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18711 | 0.18711 | 0.18711 | 0.0 | 2.97 Other | | 0.0308 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175898 ave 175898 max 175898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175898 Ave neighs/atom = 87.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152999032244, Press = 9.06971716449511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16051.38 -16051.38 -16127.748 -16127.748 295.54919 295.54919 36164.689 36164.689 -651.8622 -651.8622 14000 -16046.222 -16046.222 -16123.489 -16123.489 299.0299 299.0299 36158.93 36158.93 -148.46331 -148.46331 Loop time of 6.22157 on 1 procs for 1000 steps with 2000 atoms Performance: 13.887 ns/day, 1.728 hours/ns, 160.731 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9605 | 5.9605 | 5.9605 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20693 | 0.20693 | 0.20693 | 0.0 | 3.33 Other | | 0.0305 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175446 ave 175446 max 175446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175446 Ave neighs/atom = 87.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148612410001, Press = 5.71121194657838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16046.222 -16046.222 -16123.489 -16123.489 299.0299 299.0299 36158.93 36158.93 -148.46331 -148.46331 15000 -16050.683 -16050.683 -16125.21 -16125.21 288.42786 288.42786 36155.746 36155.746 -34.150469 -34.150469 Loop time of 5.16947 on 1 procs for 1000 steps with 2000 atoms Performance: 16.714 ns/day, 1.436 hours/ns, 193.444 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9487 | 4.9487 | 4.9487 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023296 | 0.023296 | 0.023296 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18688 | 0.18688 | 0.18688 | 0.0 | 3.62 Other | | 0.01055 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175538 ave 175538 max 175538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175538 Ave neighs/atom = 87.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.286620894262, Press = 4.14078775871154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16050.683 -16050.683 -16125.21 -16125.21 288.42786 288.42786 36155.746 36155.746 -34.150469 -34.150469 16000 -16047.789 -16047.789 -16125.885 -16125.885 302.23924 302.23924 36142.22 36142.22 642.66461 642.66461 Loop time of 5.36705 on 1 procs for 1000 steps with 2000 atoms Performance: 16.098 ns/day, 1.491 hours/ns, 186.322 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1666 | 5.1666 | 5.1666 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043588 | 0.043588 | 0.043588 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14655 | 0.14655 | 0.14655 | 0.0 | 2.73 Other | | 0.01033 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175500 ave 175500 max 175500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175500 Ave neighs/atom = 87.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.261466438578, Press = 3.02643964128528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16047.789 -16047.789 -16125.885 -16125.885 302.23924 302.23924 36142.22 36142.22 642.66461 642.66461 17000 -16048.453 -16048.453 -16125.629 -16125.629 298.67599 298.67599 36139.727 36139.727 902.1178 902.1178 Loop time of 5.68585 on 1 procs for 1000 steps with 2000 atoms Performance: 15.196 ns/day, 1.579 hours/ns, 175.875 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4452 | 5.4452 | 5.4452 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16631 | 0.16631 | 0.16631 | 0.0 | 2.92 Other | | 0.05064 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176086 ave 176086 max 176086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176086 Ave neighs/atom = 88.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151984535886, Press = 3.24027632985631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16048.453 -16048.453 -16125.629 -16125.629 298.67599 298.67599 36139.727 36139.727 902.1178 902.1178 18000 -16048.48 -16048.48 -16126.069 -16126.069 300.27495 300.27495 36124.707 36124.707 1657.145 1657.145 Loop time of 5.23189 on 1 procs for 1000 steps with 2000 atoms Performance: 16.514 ns/day, 1.453 hours/ns, 191.135 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0109 | 5.0109 | 5.0109 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063706 | 0.063706 | 0.063706 | 0.0 | 1.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 2.81 Other | | 0.0104 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175840 ave 175840 max 175840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175840 Ave neighs/atom = 87.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.994321979924, Press = 2.44749216594131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16048.48 -16048.48 -16126.069 -16126.069 300.27495 300.27495 36124.707 36124.707 1657.145 1657.145 19000 -16045.917 -16045.917 -16121.852 -16121.852 293.87922 293.87922 36087.914 36087.914 3638.3846 3638.3846 Loop time of 4.85242 on 1 procs for 1000 steps with 2000 atoms Performance: 17.806 ns/day, 1.348 hours/ns, 206.083 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6515 | 4.6515 | 4.6515 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023566 | 0.023566 | 0.023566 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 3.44 Other | | 0.01056 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176226 ave 176226 max 176226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176226 Ave neighs/atom = 88.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.043326814227, Press = 2.59985671546679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16045.917 -16045.917 -16121.852 -16121.852 293.87922 293.87922 36087.914 36087.914 3638.3846 3638.3846 20000 -16050.577 -16050.577 -16126.989 -16126.989 295.72059 295.72059 36132.786 36132.786 1179.6022 1179.6022 Loop time of 5.04252 on 1 procs for 1000 steps with 2000 atoms Performance: 17.134 ns/day, 1.401 hours/ns, 198.314 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8608 | 4.8608 | 4.8608 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043944 | 0.043944 | 0.043944 | 0.0 | 0.87 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1271 | 0.1271 | 0.1271 | 0.0 | 2.52 Other | | 0.01069 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176748 ave 176748 max 176748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176748 Ave neighs/atom = 88.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002745369189, Press = 4.71797685976799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16050.577 -16050.577 -16126.989 -16126.989 295.72059 295.72059 36132.786 36132.786 1179.6022 1179.6022 21000 -16047.766 -16047.766 -16123.913 -16123.913 294.6976 294.6976 36154.73 36154.73 197.19743 197.19743 Loop time of 5.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 15.788 ns/day, 1.520 hours/ns, 182.735 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2904 | 5.2904 | 5.2904 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024068 | 0.024068 | 0.024068 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 2.69 Other | | 0.0109 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176180 ave 176180 max 176180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176180 Ave neighs/atom = 88.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.074847186744, Press = 5.40148993206581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16047.766 -16047.766 -16123.913 -16123.913 294.6976 294.6976 36154.73 36154.73 197.19743 197.19743 22000 -16047.669 -16047.669 -16124.947 -16124.947 299.0734 299.0734 36160.758 36160.758 -204.25306 -204.25306 Loop time of 5.57784 on 1 procs for 1000 steps with 2000 atoms Performance: 15.490 ns/day, 1.549 hours/ns, 179.281 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3125 | 5.3125 | 5.3125 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15077 | 0.15077 | 0.15077 | 0.0 | 2.70 Other | | 0.01062 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175794 ave 175794 max 175794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175794 Ave neighs/atom = 87.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.0819441872, Press = 5.43752411858649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16047.669 -16047.669 -16124.947 -16124.947 299.0734 299.0734 36160.758 36160.758 -204.25306 -204.25306 23000 -16046.074 -16046.074 -16120.817 -16120.817 289.26288 289.26288 36171.978 36171.978 -820.81896 -820.81896 Loop time of 6.21592 on 1 procs for 1000 steps with 2000 atoms Performance: 13.900 ns/day, 1.727 hours/ns, 160.877 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0533 | 6.0533 | 6.0533 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12876 | 0.12876 | 0.12876 | 0.0 | 2.07 Other | | 0.01033 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175632 ave 175632 max 175632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175632 Ave neighs/atom = 87.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180485813184, Press = 4.2608154324976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16046.074 -16046.074 -16120.817 -16120.817 289.26288 289.26288 36171.978 36171.978 -820.81896 -820.81896 24000 -16046.924 -16046.924 -16123.015 -16123.015 294.48215 294.48215 36195.951 36195.951 -2066.8778 -2066.8778 Loop time of 5.24038 on 1 procs for 1000 steps with 2000 atoms Performance: 16.487 ns/day, 1.456 hours/ns, 190.826 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1 | 5.1 | 5.1 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 2.03 Other | | 0.01057 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175638 ave 175638 max 175638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175638 Ave neighs/atom = 87.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.343692799047, Press = 5.33219482492962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16046.924 -16046.924 -16123.015 -16123.015 294.48215 294.48215 36195.951 36195.951 -2066.8778 -2066.8778 25000 -16048.036 -16048.036 -16123.422 -16123.422 291.75119 291.75119 36211.727 36211.727 -2957.8896 -2957.8896 Loop time of 4.54213 on 1 procs for 1000 steps with 2000 atoms Performance: 19.022 ns/day, 1.262 hours/ns, 220.161 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3916 | 4.3916 | 4.3916 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053573 | 0.053573 | 0.053573 | 0.0 | 1.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.086412 | 0.086412 | 0.086412 | 0.0 | 1.90 Other | | 0.01052 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175068 ave 175068 max 175068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175068 Ave neighs/atom = 87.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.414797763248, Press = 4.11019756208367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16048.036 -16048.036 -16123.422 -16123.422 291.75119 291.75119 36211.727 36211.727 -2957.8896 -2957.8896 26000 -16049.398 -16049.398 -16123.397 -16123.397 286.38594 286.38594 36196.419 36196.419 -2186.9518 -2186.9518 Loop time of 5.95334 on 1 procs for 1000 steps with 2000 atoms Performance: 14.513 ns/day, 1.654 hours/ns, 167.973 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8128 | 5.8128 | 5.8128 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 1.78 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174654 ave 174654 max 174654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174654 Ave neighs/atom = 87.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45384960584, Press = 2.5865933931733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16049.398 -16049.398 -16123.397 -16123.397 286.38594 286.38594 36196.419 36196.419 -2186.9518 -2186.9518 27000 -16046.479 -16046.479 -16124.209 -16124.209 300.82239 300.82239 36174.923 36174.923 -907.80659 -907.80659 Loop time of 5.41731 on 1 procs for 1000 steps with 2000 atoms Performance: 15.949 ns/day, 1.505 hours/ns, 184.593 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2353 | 5.2353 | 5.2353 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 2.72 Other | | 0.01067 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175176 ave 175176 max 175176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175176 Ave neighs/atom = 87.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452726066832, Press = 2.10528281168455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16046.479 -16046.479 -16124.209 -16124.209 300.82239 300.82239 36174.923 36174.923 -907.80659 -907.80659 28000 -16048.458 -16048.458 -16127.045 -16127.045 304.13991 304.13991 36169.334 36169.334 -712.46813 -712.46813 Loop time of 6.04502 on 1 procs for 1000 steps with 2000 atoms Performance: 14.293 ns/day, 1.679 hours/ns, 165.425 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7432 | 5.7432 | 5.7432 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083794 | 0.083794 | 0.083794 | 0.0 | 1.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 2.77 Other | | 0.05072 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175408 ave 175408 max 175408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175408 Ave neighs/atom = 87.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.555135758609, Press = 1.65345912987442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16048.458 -16048.458 -16127.045 -16127.045 304.13991 304.13991 36169.334 36169.334 -712.46813 -712.46813 29000 -16050.411 -16050.411 -16122.822 -16122.822 280.23728 280.23728 36140.077 36140.077 773.06026 773.06026 Loop time of 6.22057 on 1 procs for 1000 steps with 2000 atoms Performance: 13.889 ns/day, 1.728 hours/ns, 160.757 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0093 | 6.0093 | 6.0093 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043585 | 0.043585 | 0.043585 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15705 | 0.15705 | 0.15705 | 0.0 | 2.52 Other | | 0.01057 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175462 ave 175462 max 175462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175462 Ave neighs/atom = 87.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.568980332279, Press = 0.0547372022712837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16050.411 -16050.411 -16122.822 -16122.822 280.23728 280.23728 36140.077 36140.077 773.06026 773.06026 30000 -16047.508 -16047.508 -16122.752 -16122.752 291.20548 291.20548 36111.869 36111.869 2288.8714 2288.8714 Loop time of 5.24831 on 1 procs for 1000 steps with 2000 atoms Performance: 16.462 ns/day, 1.458 hours/ns, 190.537 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1057 | 5.1057 | 5.1057 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043822 | 0.043822 | 0.043822 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088126 | 0.088126 | 0.088126 | 0.0 | 1.68 Other | | 0.01061 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176016 ave 176016 max 176016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176016 Ave neighs/atom = 88.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.609647736961, Press = 0.237322547298467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16047.508 -16047.508 -16122.752 -16122.752 291.20548 291.20548 36111.869 36111.869 2288.8714 2288.8714 31000 -16047.579 -16047.579 -16120.531 -16120.531 282.3317 282.3317 36120.009 36120.009 1912.8836 1912.8836 Loop time of 4.86042 on 1 procs for 1000 steps with 2000 atoms Performance: 17.776 ns/day, 1.350 hours/ns, 205.744 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6419 | 4.6419 | 4.6419 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 3.37 Other | | 0.03069 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176480 ave 176480 max 176480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176480 Ave neighs/atom = 88.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534146312813, Press = 2.06319693395251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16047.579 -16047.579 -16120.531 -16120.531 282.3317 282.3317 36120.009 36120.009 1912.8836 1912.8836 32000 -16053.843 -16053.843 -16122.435 -16122.435 265.45753 265.45753 36119.915 36119.915 1752.4441 1752.4441 Loop time of 6.30688 on 1 procs for 1000 steps with 2000 atoms Performance: 13.699 ns/day, 1.752 hours/ns, 158.557 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.165 | 6.165 | 6.165 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10725 | 0.10725 | 0.10725 | 0.0 | 1.70 Other | | 0.01074 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176300 ave 176300 max 176300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176300 Ave neighs/atom = 88.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465834021184, Press = 2.65855388972664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16053.843 -16053.843 -16122.435 -16122.435 265.45753 265.45753 36119.915 36119.915 1752.4441 1752.4441 33000 -16047.501 -16047.501 -16125.918 -16125.918 303.48296 303.48296 36141.431 36141.431 857.82274 857.82274 Loop time of 5.18505 on 1 procs for 1000 steps with 2000 atoms Performance: 16.663 ns/day, 1.440 hours/ns, 192.862 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9332 | 4.9332 | 4.9332 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17757 | 0.17757 | 0.17757 | 0.0 | 3.42 Other | | 0.03052 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176518 ave 176518 max 176518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176518 Ave neighs/atom = 88.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.332287405987, Press = 2.93725398985056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16047.501 -16047.501 -16125.918 -16125.918 303.48296 303.48296 36141.431 36141.431 857.82274 857.82274 34000 -16049.823 -16049.823 -16124.139 -16124.139 287.61022 287.61022 36117.05 36117.05 1937.2153 1937.2153 Loop time of 4.19171 on 1 procs for 1000 steps with 2000 atoms Performance: 20.612 ns/day, 1.164 hours/ns, 238.566 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0323 | 4.0323 | 4.0323 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 2.52 Other | | 0.01046 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175980 ave 175980 max 175980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175980 Ave neighs/atom = 87.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.284588767417, Press = 3.63889442568575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16049.823 -16049.823 -16124.139 -16124.139 287.61022 287.61022 36117.05 36117.05 1937.2153 1937.2153 35000 -16047.03 -16047.03 -16124.345 -16124.345 299.21572 299.21572 36123.633 36123.633 1741.6882 1741.6882 Loop time of 5.26405 on 1 procs for 1000 steps with 2000 atoms Performance: 16.413 ns/day, 1.462 hours/ns, 189.968 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0093 | 5.0093 | 5.0093 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06382 | 0.06382 | 0.06382 | 0.0 | 1.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 3.05 Other | | 0.03053 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176372 ave 176372 max 176372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176372 Ave neighs/atom = 88.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.223437126971, Press = 5.20828761833061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16047.03 -16047.03 -16124.345 -16124.345 299.21572 299.21572 36123.633 36123.633 1741.6882 1741.6882 36000 -16050.918 -16050.918 -16123.961 -16123.961 282.68211 282.68211 36154.609 36154.609 -79.62065 -79.62065 Loop time of 5.82416 on 1 procs for 1000 steps with 2000 atoms Performance: 14.835 ns/day, 1.618 hours/ns, 171.699 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5817 | 5.5817 | 5.5817 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18814 | 0.18814 | 0.18814 | 0.0 | 3.23 Other | | 0.01061 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176290 ave 176290 max 176290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176290 Ave neighs/atom = 88.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.220853701324, Press = 3.62425087826092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16050.918 -16050.918 -16123.961 -16123.961 282.68211 282.68211 36154.609 36154.609 -79.62065 -79.62065 37000 -16046.379 -16046.379 -16121.004 -16121.004 288.80648 288.80648 36171.491 36171.491 -759.59557 -759.59557 Loop time of 4.70281 on 1 procs for 1000 steps with 2000 atoms Performance: 18.372 ns/day, 1.306 hours/ns, 212.639 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.541 | 4.541 | 4.541 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12753 | 0.12753 | 0.12753 | 0.0 | 2.71 Other | | 0.01061 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175824 ave 175824 max 175824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175824 Ave neighs/atom = 87.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180386897467, Press = 3.27001675958786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16046.379 -16046.379 -16121.004 -16121.004 288.80648 288.80648 36171.491 36171.491 -759.59557 -759.59557 38000 -16052.524 -16052.524 -16124.12 -16124.12 277.08375 277.08375 36185.523 36185.523 -1762.2837 -1762.2837 Loop time of 5.40894 on 1 procs for 1000 steps with 2000 atoms Performance: 15.974 ns/day, 1.502 hours/ns, 184.879 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2083 | 5.2083 | 5.2083 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023572 | 0.023572 | 0.023572 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 2.71 Other | | 0.0305 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175472 ave 175472 max 175472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175472 Ave neighs/atom = 87.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.141857214505, Press = 2.68325478837569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16052.524 -16052.524 -16124.12 -16124.12 277.08375 277.08375 36185.523 36185.523 -1762.2837 -1762.2837 39000 -16047.858 -16047.858 -16123.561 -16123.561 292.97855 292.97855 36191.567 36191.567 -1845.4079 -1845.4079 Loop time of 4.89908 on 1 procs for 1000 steps with 2000 atoms Performance: 17.636 ns/day, 1.361 hours/ns, 204.120 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6975 | 4.6975 | 4.6975 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 0.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 3.02 Other | | 0.03041 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175016 ave 175016 max 175016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175016 Ave neighs/atom = 87.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.090171155478, Press = 2.37769621182119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16047.858 -16047.858 -16123.561 -16123.561 292.97855 292.97855 36191.567 36191.567 -1845.4079 -1845.4079 40000 -16048.942 -16048.942 -16124.975 -16124.975 294.25424 294.25424 36189.962 36189.962 -1923.6831 -1923.6831 Loop time of 4.77855 on 1 procs for 1000 steps with 2000 atoms Performance: 18.081 ns/day, 1.327 hours/ns, 209.269 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5982 | 4.5982 | 4.5982 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 3.07 Other | | 0.01046 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175142 ave 175142 max 175142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175142 Ave neighs/atom = 87.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037877641233, Press = 1.86557444793502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16048.942 -16048.942 -16124.975 -16124.975 294.25424 294.25424 36189.962 36189.962 -1923.6831 -1923.6831 41000 -16047.137 -16047.137 -16127.275 -16127.275 310.14227 310.14227 36204.01 36204.01 -2518.5954 -2518.5954 Loop time of 4.42726 on 1 procs for 1000 steps with 2000 atoms Performance: 19.515 ns/day, 1.230 hours/ns, 225.873 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2864 | 4.2864 | 4.2864 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043541 | 0.043541 | 0.043541 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.086758 | 0.086758 | 0.086758 | 0.0 | 1.96 Other | | 0.01055 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175236 ave 175236 max 175236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175236 Ave neighs/atom = 87.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.081632891437, Press = 0.692893581475993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16047.137 -16047.137 -16127.275 -16127.275 310.14227 310.14227 36204.01 36204.01 -2518.5954 -2518.5954 42000 -16047.892 -16047.892 -16122.827 -16122.827 290.00711 290.00711 36168.254 36168.254 -679.02058 -679.02058 Loop time of 3.99697 on 1 procs for 1000 steps with 2000 atoms Performance: 21.616 ns/day, 1.110 hours/ns, 250.190 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8573 | 3.8573 | 3.8573 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10622 | 0.10622 | 0.10622 | 0.0 | 2.66 Other | | 0.01047 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175186 ave 175186 max 175186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175186 Ave neighs/atom = 87.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106280089715, Press = 0.348672016310672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16047.892 -16047.892 -16122.827 -16122.827 290.00711 290.00711 36168.254 36168.254 -679.02058 -679.02058 43000 -16049.104 -16049.104 -16123.612 -16123.612 288.35635 288.35635 36145.577 36145.577 474.53268 474.53268 Loop time of 4.49237 on 1 procs for 1000 steps with 2000 atoms Performance: 19.233 ns/day, 1.248 hours/ns, 222.600 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2689 | 4.2689 | 4.2689 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046118 | 0.046118 | 0.046118 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 3.27 Other | | 0.0304 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175460 ave 175460 max 175460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175460 Ave neighs/atom = 87.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.170400307471, Press = 1.16619180048461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16049.104 -16049.104 -16123.612 -16123.612 288.35635 288.35635 36145.577 36145.577 474.53268 474.53268 44000 -16048.698 -16048.698 -16124.518 -16124.518 293.43177 293.43177 36142.889 36142.889 608.47908 608.47908 Loop time of 4.89137 on 1 procs for 1000 steps with 2000 atoms Performance: 17.664 ns/day, 1.359 hours/ns, 204.442 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.73 | 4.73 | 4.73 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12747 | 0.12747 | 0.12747 | 0.0 | 2.61 Other | | 0.0104 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175826 ave 175826 max 175826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175826 Ave neighs/atom = 87.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.200797146243, Press = 1.36775893396841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16048.698 -16048.698 -16124.518 -16124.518 293.43177 293.43177 36142.889 36142.889 608.47908 608.47908 45000 -16044.655 -16044.655 -16121.154 -16121.154 296.05976 296.05976 36136.339 36136.339 1141.5943 1141.5943 Loop time of 4.88194 on 1 procs for 1000 steps with 2000 atoms Performance: 17.698 ns/day, 1.356 hours/ns, 204.837 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7403 | 4.7403 | 4.7403 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10786 | 0.10786 | 0.10786 | 0.0 | 2.21 Other | | 0.01035 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175906 ave 175906 max 175906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175906 Ave neighs/atom = 87.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.278311024923, Press = 1.04549239697585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16044.655 -16044.655 -16121.154 -16121.154 296.05976 296.05976 36136.339 36136.339 1141.5943 1141.5943 46000 -16047.638 -16047.638 -16125.059 -16125.059 299.63085 299.63085 36117.353 36117.353 2087.8433 2087.8433 Loop time of 5.60364 on 1 procs for 1000 steps with 2000 atoms Performance: 15.419 ns/day, 1.557 hours/ns, 178.455 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3022 | 5.3022 | 5.3022 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043046 | 0.043046 | 0.043046 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22789 | 0.22789 | 0.22789 | 0.0 | 4.07 Other | | 0.03046 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176064 ave 176064 max 176064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176064 Ave neighs/atom = 88.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28779429127, Press = 1.49334101989557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16047.638 -16047.638 -16125.059 -16125.059 299.63085 299.63085 36117.353 36117.353 2087.8433 2087.8433 47000 -16048.511 -16048.511 -16122.521 -16122.521 286.42594 286.42594 36133.981 36133.981 1088.8 1088.8 Loop time of 4.53122 on 1 procs for 1000 steps with 2000 atoms Performance: 19.068 ns/day, 1.259 hours/ns, 220.691 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3576 | 4.3576 | 4.3576 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1383 | 0.1383 | 0.1383 | 0.0 | 3.05 Other | | 0.0107 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176302 ave 176302 max 176302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176302 Ave neighs/atom = 88.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265075613093, Press = 1.84887021198321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16048.511 -16048.511 -16122.521 -16122.521 286.42594 286.42594 36133.981 36133.981 1088.8 1088.8 48000 -16046.574 -16046.574 -16123.533 -16123.533 297.83773 297.83773 36146.451 36146.451 519.71823 519.71823 Loop time of 4.32321 on 1 procs for 1000 steps with 2000 atoms Performance: 19.985 ns/day, 1.201 hours/ns, 231.310 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1416 | 4.1416 | 4.1416 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.55 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 3.41 Other | | 0.0106 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176104 ave 176104 max 176104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176104 Ave neighs/atom = 88.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218803208865, Press = 1.77890208560179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16046.574 -16046.574 -16123.533 -16123.533 297.83773 297.83773 36146.451 36146.451 519.71823 519.71823 49000 -16049.408 -16049.408 -16123.156 -16123.156 285.41045 285.41045 36147.816 36147.816 292.10181 292.10181 Loop time of 5.29061 on 1 procs for 1000 steps with 2000 atoms Performance: 16.331 ns/day, 1.470 hours/ns, 189.014 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1076 | 5.1076 | 5.1076 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043832 | 0.043832 | 0.043832 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12853 | 0.12853 | 0.12853 | 0.0 | 2.43 Other | | 0.01062 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175932 ave 175932 max 175932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175932 Ave neighs/atom = 87.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235314281713, Press = 1.65340870338139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16049.408 -16049.408 -16123.156 -16123.156 285.41045 285.41045 36147.816 36147.816 292.10181 292.10181 50000 -16045.704 -16045.704 -16121.559 -16121.559 293.56924 293.56924 36145.892 36145.892 584.62657 584.62657 Loop time of 4.2668 on 1 procs for 1000 steps with 2000 atoms Performance: 20.249 ns/day, 1.185 hours/ns, 234.368 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0954 | 4.0954 | 4.0954 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023382 | 0.023382 | 0.023382 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 2.52 Other | | 0.04048 | | | 0.95 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176248 ave 176248 max 176248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176248 Ave neighs/atom = 88.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237565423178, Press = 2.02145540630269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16045.704 -16045.704 -16121.559 -16121.559 293.56924 293.56924 36145.892 36145.892 584.62657 584.62657 51000 -16050.147 -16050.147 -16127.726 -16127.726 300.23744 300.23744 36153.335 36153.335 35.739968 35.739968 Loop time of 5.24135 on 1 procs for 1000 steps with 2000 atoms Performance: 16.484 ns/day, 1.456 hours/ns, 190.790 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1 | 5.1 | 5.1 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1071 | 0.1071 | 0.1071 | 0.0 | 2.04 Other | | 0.01057 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176070 ave 176070 max 176070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176070 Ave neighs/atom = 88.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.267321355135, Press = 2.34276960236081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16050.147 -16050.147 -16127.726 -16127.726 300.23744 300.23744 36153.335 36153.335 35.739968 35.739968 52000 -16046.916 -16046.916 -16121.939 -16121.939 290.3482 290.3482 36161.94 36161.94 -288.81425 -288.81425 Loop time of 5.92399 on 1 procs for 1000 steps with 2000 atoms Performance: 14.585 ns/day, 1.646 hours/ns, 168.805 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6918 | 5.6918 | 5.6918 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06349 | 0.06349 | 0.06349 | 0.0 | 1.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 2.33 Other | | 0.03058 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175598 ave 175598 max 175598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175598 Ave neighs/atom = 87.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245233117905, Press = 2.54352315962048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16046.916 -16046.916 -16121.939 -16121.939 290.3482 290.3482 36161.94 36161.94 -288.81425 -288.81425 53000 -16047.57 -16047.57 -16124.049 -16124.049 295.98251 295.98251 36177.977 36177.977 -1150.0032 -1150.0032 Loop time of 5.71494 on 1 procs for 1000 steps with 2000 atoms Performance: 15.118 ns/day, 1.587 hours/ns, 174.980 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4418 | 5.4418 | 5.4418 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.239 | 0.239 | 0.239 | 0.0 | 4.18 Other | | 0.0105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175642 ave 175642 max 175642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175642 Ave neighs/atom = 87.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253585019912, Press = 2.40432818169561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16047.57 -16047.57 -16124.049 -16124.049 295.98251 295.98251 36177.977 36177.977 -1150.0032 -1150.0032 54000 -16051.845 -16051.845 -16124.746 -16124.746 282.13525 282.13525 36185.334 36185.334 -1604.1085 -1604.1085 Loop time of 3.59933 on 1 procs for 1000 steps with 2000 atoms Performance: 24.004 ns/day, 1.000 hours/ns, 277.830 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4602 | 3.4602 | 3.4602 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 0.64 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.085941 | 0.085941 | 0.085941 | 0.0 | 2.39 Other | | 0.03014 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175288 ave 175288 max 175288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175288 Ave neighs/atom = 87.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202307234406, Press = 2.01072769326314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16051.845 -16051.845 -16124.746 -16124.746 282.13525 282.13525 36185.334 36185.334 -1604.1085 -1604.1085 55000 -16046.399 -16046.399 -16122.787 -16122.787 295.6295 295.6295 36182.326 36182.326 -1446.3913 -1446.3913 Loop time of 4.90374 on 1 procs for 1000 steps with 2000 atoms Performance: 17.619 ns/day, 1.362 hours/ns, 203.926 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7228 | 4.7228 | 4.7228 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 3.00 Other | | 0.01045 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175204 ave 175204 max 175204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175204 Ave neighs/atom = 87.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.180645262601, Press = 1.58619033802988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16046.399 -16046.399 -16122.787 -16122.787 295.6295 295.6295 36182.326 36182.326 -1446.3913 -1446.3913 56000 -16050.73 -16050.73 -16125.785 -16125.785 290.47098 290.47098 36169.401 36169.401 -880.15479 -880.15479 Loop time of 4.78818 on 1 procs for 1000 steps with 2000 atoms Performance: 18.044 ns/day, 1.330 hours/ns, 208.848 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043645 | 0.043645 | 0.043645 | 0.0 | 0.91 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.17307 | 0.17307 | 0.17307 | 0.0 | 3.61 Other | | 0.01071 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175282 ave 175282 max 175282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175282 Ave neighs/atom = 87.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161366338969, Press = 1.26457052813466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16050.73 -16050.73 -16125.785 -16125.785 290.47098 290.47098 36169.401 36169.401 -880.15479 -880.15479 57000 -16047.308 -16047.308 -16124.244 -16124.244 297.74858 297.74858 36159.996 36159.996 -171.5603 -171.5603 Loop time of 4.46369 on 1 procs for 1000 steps with 2000 atoms Performance: 19.356 ns/day, 1.240 hours/ns, 224.030 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3025 | 4.3025 | 4.3025 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 2.84 Other | | 0.01058 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175540 ave 175540 max 175540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175540 Ave neighs/atom = 87.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15746653257, Press = 0.9826811544223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16047.308 -16047.308 -16124.244 -16124.244 297.74858 297.74858 36159.996 36159.996 -171.5603 -171.5603 58000 -16046.872 -16046.872 -16121.534 -16121.534 288.95228 288.95228 36143.664 36143.664 687.27132 687.27132 Loop time of 4.97358 on 1 procs for 1000 steps with 2000 atoms Performance: 17.372 ns/day, 1.382 hours/ns, 201.062 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7985 | 4.7985 | 4.7985 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 2.83 Other | | 0.01056 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175490 ave 175490 max 175490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175490 Ave neighs/atom = 87.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155770916586, Press = 1.21431819951646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16046.872 -16046.872 -16121.534 -16121.534 288.95228 288.95228 36143.664 36143.664 687.27132 687.27132 59000 -16050.454 -16050.454 -16124.556 -16124.556 286.78201 286.78201 36129.145 36129.145 1319.536 1319.536 Loop time of 5.05546 on 1 procs for 1000 steps with 2000 atoms Performance: 17.090 ns/day, 1.404 hours/ns, 197.806 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8734 | 4.8734 | 4.8734 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14767 | 0.14767 | 0.14767 | 0.0 | 2.92 Other | | 0.01062 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175832 ave 175832 max 175832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175832 Ave neighs/atom = 87.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151155007969, Press = 0.984955741076384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16050.454 -16050.454 -16124.556 -16124.556 286.78201 286.78201 36129.145 36129.145 1319.536 1319.536 60000 -16047.823 -16047.823 -16123.088 -16123.088 291.28224 291.28224 36104.496 36104.496 2721.3029 2721.3029 Loop time of 5.03039 on 1 procs for 1000 steps with 2000 atoms Performance: 17.176 ns/day, 1.397 hours/ns, 198.792 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8093 | 4.8093 | 4.8093 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.87 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14688 | 0.14688 | 0.14688 | 0.0 | 2.92 Other | | 0.03066 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176132 ave 176132 max 176132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176132 Ave neighs/atom = 88.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13102723781, Press = 1.05036894128329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16047.823 -16047.823 -16123.088 -16123.088 291.28224 291.28224 36104.496 36104.496 2721.3029 2721.3029 61000 -16046.879 -16046.879 -16122.055 -16122.055 290.9397 290.9397 36112.784 36112.784 2270.8902 2270.8902 Loop time of 4.75429 on 1 procs for 1000 steps with 2000 atoms Performance: 18.173 ns/day, 1.321 hours/ns, 210.337 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5307 | 4.5307 | 4.5307 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043748 | 0.043748 | 0.043748 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 3.14 Other | | 0.03066 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176650 ave 176650 max 176650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176650 Ave neighs/atom = 88.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.119417341889, Press = 1.60094832107632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16046.879 -16046.879 -16122.055 -16122.055 290.9397 290.9397 36112.784 36112.784 2270.8902 2270.8902 62000 -16047.928 -16047.928 -16125.796 -16125.796 301.35695 301.35695 36131.604 36131.604 1379.2755 1379.2755 Loop time of 5.61495 on 1 procs for 1000 steps with 2000 atoms Performance: 15.387 ns/day, 1.560 hours/ns, 178.096 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4132 | 5.4132 | 5.4132 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043876 | 0.043876 | 0.043876 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14735 | 0.14735 | 0.14735 | 0.0 | 2.62 Other | | 0.01049 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176352 ave 176352 max 176352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176352 Ave neighs/atom = 88.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161317067469, Press = 1.70369317277085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16047.928 -16047.928 -16125.796 -16125.796 301.35695 301.35695 36131.604 36131.604 1379.2755 1379.2755 63000 -16046.567 -16046.567 -16121.844 -16121.844 291.32831 291.32831 36146.479 36146.479 556.69669 556.69669 Loop time of 4.80212 on 1 procs for 1000 steps with 2000 atoms Performance: 17.992 ns/day, 1.334 hours/ns, 208.241 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.621 | 4.621 | 4.621 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023502 | 0.023502 | 0.023502 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 3.07 Other | | 0.01036 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176052 ave 176052 max 176052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176052 Ave neighs/atom = 88.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161330703345, Press = 1.61592737029657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16046.567 -16046.567 -16121.844 -16121.844 291.32831 291.32831 36146.479 36146.479 556.69669 556.69669 64000 -16048.836 -16048.836 -16123.406 -16123.406 288.59041 288.59041 36155.778 36155.778 48.883043 48.883043 Loop time of 3.93949 on 1 procs for 1000 steps with 2000 atoms Performance: 21.932 ns/day, 1.094 hours/ns, 253.840 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.779 | 3.779 | 3.779 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043187 | 0.043187 | 0.043187 | 0.0 | 1.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10691 | 0.10691 | 0.10691 | 0.0 | 2.71 Other | | 0.01037 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175876 ave 175876 max 175876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175876 Ave neighs/atom = 87.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167007649397, Press = 1.54997698917921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16048.836 -16048.836 -16123.406 -16123.406 288.59041 288.59041 36155.778 36155.778 48.883043 48.883043 65000 -16045.972 -16045.972 -16122.074 -16122.074 294.52265 294.52265 36159.042 36159.042 -123.96524 -123.96524 Loop time of 5.21173 on 1 procs for 1000 steps with 2000 atoms Performance: 16.578 ns/day, 1.448 hours/ns, 191.875 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0217 | 5.0217 | 5.0217 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053158 | 0.053158 | 0.053158 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10653 | 0.10653 | 0.10653 | 0.0 | 2.04 Other | | 0.03034 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175656 ave 175656 max 175656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175656 Ave neighs/atom = 87.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169093557293, Press = 1.47495636359018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16045.972 -16045.972 -16122.074 -16122.074 294.52265 294.52265 36159.042 36159.042 -123.96524 -123.96524 66000 -16049.511 -16049.511 -16125.507 -16125.507 294.1107 294.1107 36174.088 36174.088 -945.76879 -945.76879 Loop time of 5.85333 on 1 procs for 1000 steps with 2000 atoms Performance: 14.761 ns/day, 1.626 hours/ns, 170.843 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6697 | 5.6697 | 5.6697 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.41 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 2.55 Other | | 0.01063 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175628 ave 175628 max 175628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175628 Ave neighs/atom = 87.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.17914489439, Press = 1.54545648792375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16049.511 -16049.511 -16125.507 -16125.507 294.1107 294.1107 36174.088 36174.088 -945.76879 -945.76879 67000 -16047.645 -16047.645 -16123.278 -16123.278 292.7064 292.7064 36218.458 36218.458 -3238.2556 -3238.2556 Loop time of 5.54872 on 1 procs for 1000 steps with 2000 atoms Performance: 15.571 ns/day, 1.541 hours/ns, 180.222 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3477 | 5.3477 | 5.3477 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063456 | 0.063456 | 0.063456 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 2.29 Other | | 0.01039 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175562 ave 175562 max 175562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175562 Ave neighs/atom = 87.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183087505324, Press = 1.92748079991218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16047.645 -16047.645 -16123.278 -16123.278 292.7064 292.7064 36218.458 36218.458 -3238.2556 -3238.2556 68000 -16050.007 -16050.007 -16124.667 -16124.667 288.94146 288.94146 36206.799 36206.799 -2724.5785 -2724.5785 Loop time of 5.41598 on 1 procs for 1000 steps with 2000 atoms Performance: 15.953 ns/day, 1.504 hours/ns, 184.639 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2129 | 5.2129 | 5.2129 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14891 | 0.14891 | 0.14891 | 0.0 | 2.75 Other | | 0.03062 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174512 ave 174512 max 174512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174512 Ave neighs/atom = 87.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183181081451, Press = 1.48362955875354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16050.007 -16050.007 -16124.667 -16124.667 288.94146 288.94146 36206.799 36206.799 -2724.5785 -2724.5785 69000 -16048.052 -16048.052 -16123.937 -16123.937 293.68415 293.68415 36183.762 36183.762 -1410.7693 -1410.7693 Loop time of 4.79489 on 1 procs for 1000 steps with 2000 atoms Performance: 18.019 ns/day, 1.332 hours/ns, 208.555 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5936 | 4.5936 | 4.5936 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14788 | 0.14788 | 0.14788 | 0.0 | 3.08 Other | | 0.02993 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 174644 ave 174644 max 174644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174644 Ave neighs/atom = 87.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199963733947, Press = 1.07536947192311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16048.052 -16048.052 -16123.937 -16123.937 293.68415 293.68415 36183.762 36183.762 -1410.7693 -1410.7693 70000 -16049.44 -16049.44 -16124.222 -16124.222 289.41468 289.41468 36175.792 36175.792 -1076.0552 -1076.0552 Loop time of 5.55663 on 1 procs for 1000 steps with 2000 atoms Performance: 15.549 ns/day, 1.544 hours/ns, 179.965 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3155 | 5.3155 | 5.3155 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023429 | 0.023429 | 0.023429 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20713 | 0.20713 | 0.20713 | 0.0 | 3.73 Other | | 0.0105 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175276 ave 175276 max 175276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175276 Ave neighs/atom = 87.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225988101427, Press = 0.931871654884705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16049.44 -16049.44 -16124.222 -16124.222 289.41468 289.41468 36175.792 36175.792 -1076.0552 -1076.0552 71000 -16048.764 -16048.764 -16123.233 -16123.233 288.20122 288.20122 36161.157 36161.157 -293.02895 -293.02895 Loop time of 5.69383 on 1 procs for 1000 steps with 2000 atoms Performance: 15.174 ns/day, 1.582 hours/ns, 175.629 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5236 | 5.5236 | 5.5236 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13608 | 0.13608 | 0.13608 | 0.0 | 2.39 Other | | 0.0106 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175316 ave 175316 max 175316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175316 Ave neighs/atom = 87.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245010790471, Press = 0.732974564235603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16048.764 -16048.764 -16123.233 -16123.233 288.20122 288.20122 36161.157 36161.157 -293.02895 -293.02895 72000 -16048.301 -16048.301 -16124.347 -16124.347 294.30594 294.30594 36153.699 36153.699 191.98792 191.98792 Loop time of 4.22514 on 1 procs for 1000 steps with 2000 atoms Performance: 20.449 ns/day, 1.174 hours/ns, 236.679 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0008 | 4.0008 | 4.0008 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043783 | 0.043783 | 0.043783 | 0.0 | 1.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17007 | 0.17007 | 0.17007 | 0.0 | 4.03 Other | | 0.01048 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175706 ave 175706 max 175706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175706 Ave neighs/atom = 87.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194773105799, Press = 0.434931855462728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16048.301 -16048.301 -16124.347 -16124.347 294.30594 294.30594 36153.699 36153.699 191.98792 191.98792 73000 -16048.7 -16048.7 -16123.533 -16123.533 289.61205 289.61205 36121.952 36121.952 1829.2001 1829.2001 Loop time of 6.03043 on 1 procs for 1000 steps with 2000 atoms Performance: 14.327 ns/day, 1.675 hours/ns, 165.826 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7395 | 5.7395 | 5.7395 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063704 | 0.063704 | 0.063704 | 0.0 | 1.06 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21665 | 0.21665 | 0.21665 | 0.0 | 3.59 Other | | 0.0105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175806 ave 175806 max 175806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175806 Ave neighs/atom = 87.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.191979633999, Press = 0.358271341658494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16048.7 -16048.7 -16123.533 -16123.533 289.61205 289.61205 36121.952 36121.952 1829.2001 1829.2001 74000 -16045.066 -16045.066 -16124.018 -16124.018 305.55064 305.55064 36127.784 36127.784 1578.5219 1578.5219 Loop time of 4.80624 on 1 procs for 1000 steps with 2000 atoms Performance: 17.977 ns/day, 1.335 hours/ns, 208.063 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6441 | 4.6441 | 4.6441 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043754 | 0.043754 | 0.043754 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10722 | 0.10722 | 0.10722 | 0.0 | 2.23 Other | | 0.0111 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176228 ave 176228 max 176228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176228 Ave neighs/atom = 88.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182896621904, Press = 0.841117594806888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16045.066 -16045.066 -16124.018 -16124.018 305.55064 305.55064 36127.784 36127.784 1578.5219 1578.5219 75000 -16049.31 -16049.31 -16123.571 -16123.571 287.39441 287.39441 36124.003 36124.003 1681.5213 1681.5213 Loop time of 5.55593 on 1 procs for 1000 steps with 2000 atoms Performance: 15.551 ns/day, 1.543 hours/ns, 179.988 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3545 | 5.3545 | 5.3545 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023597 | 0.023597 | 0.023597 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12727 | 0.12727 | 0.12727 | 0.0 | 2.29 Other | | 0.05055 | | | 0.91 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176090 ave 176090 max 176090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176090 Ave neighs/atom = 88.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.211709820361, Press = 0.89470248797526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16049.31 -16049.31 -16123.571 -16123.571 287.39441 287.39441 36124.003 36124.003 1681.5213 1681.5213 76000 -16044.302 -16044.302 -16121.839 -16121.839 300.07857 300.07857 36140.152 36140.152 960.46806 960.46806 Loop time of 5.38177 on 1 procs for 1000 steps with 2000 atoms Performance: 16.054 ns/day, 1.495 hours/ns, 185.812 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1591 | 5.1591 | 5.1591 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 3.47 Other | | 0.0121 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176068 ave 176068 max 176068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176068 Ave neighs/atom = 88.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.243161591129, Press = 1.03331868682178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16044.302 -16044.302 -16121.839 -16121.839 300.07857 300.07857 36140.152 36140.152 960.46806 960.46806 77000 -16047.578 -16047.578 -16123.337 -16123.337 293.19633 293.19633 36154.073 36154.073 80.247234 80.247234 Loop time of 5.31119 on 1 procs for 1000 steps with 2000 atoms Performance: 16.268 ns/day, 1.475 hours/ns, 188.282 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1495 | 5.1495 | 5.1495 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10761 | 0.10761 | 0.10761 | 0.0 | 2.03 Other | | 0.01054 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176030 ave 176030 max 176030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176030 Ave neighs/atom = 88.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.239103590183, Press = 0.945017440647416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16047.578 -16047.578 -16123.337 -16123.337 293.19633 293.19633 36154.073 36154.073 80.247234 80.247234 78000 -16049.4 -16049.4 -16125.55 -16125.55 294.70629 294.70629 36155.207 36155.207 80.281105 80.281105 Loop time of 5.20935 on 1 procs for 1000 steps with 2000 atoms Performance: 16.586 ns/day, 1.447 hours/ns, 191.963 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0268 | 5.0268 | 5.0268 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.129 | 0.129 | 0.129 | 0.0 | 2.48 Other | | 0.01022 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175580 ave 175580 max 175580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175580 Ave neighs/atom = 87.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232478418984, Press = 0.944289953898042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16049.4 -16049.4 -16125.55 -16125.55 294.70629 294.70629 36155.207 36155.207 80.281105 80.281105 79000 -16049.003 -16049.003 -16123.671 -16123.671 288.9741 288.9741 36159.875 36159.875 -189.15384 -189.15384 Loop time of 4.84173 on 1 procs for 1000 steps with 2000 atoms Performance: 17.845 ns/day, 1.345 hours/ns, 206.538 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6195 | 4.6195 | 4.6195 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 3.48 Other | | 0.03035 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175754 ave 175754 max 175754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175754 Ave neighs/atom = 87.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225238724548, Press = 0.921881288602376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16049.003 -16049.003 -16123.671 -16123.671 288.9741 288.9741 36159.875 36159.875 -189.15384 -189.15384 80000 -16045.648 -16045.648 -16123.781 -16123.781 302.38216 302.38216 36180.642 36180.642 -1166.4999 -1166.4999 Loop time of 4.88401 on 1 procs for 1000 steps with 2000 atoms Performance: 17.690 ns/day, 1.357 hours/ns, 204.750 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7222 | 4.7222 | 4.7222 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043309 | 0.043309 | 0.043309 | 0.0 | 0.89 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10788 | 0.10788 | 0.10788 | 0.0 | 2.21 Other | | 0.0106 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175480 ave 175480 max 175480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175480 Ave neighs/atom = 87.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.241752169993, Press = 0.874792821266571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16045.648 -16045.648 -16123.781 -16123.781 302.38216 302.38216 36180.642 36180.642 -1166.4999 -1166.4999 81000 -16049.264 -16049.264 -16124.439 -16124.439 290.93551 290.93551 36184.295 36184.295 -1597.0789 -1597.0789 Loop time of 6.27628 on 1 procs for 1000 steps with 2000 atoms Performance: 13.766 ns/day, 1.743 hours/ns, 159.330 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0828 | 6.0828 | 6.0828 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13883 | 0.13883 | 0.13883 | 0.0 | 2.21 Other | | 0.03071 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175108 ave 175108 max 175108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175108 Ave neighs/atom = 87.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.25859503575, Press = 0.568695392985238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16049.264 -16049.264 -16124.439 -16124.439 290.93551 290.93551 36184.295 36184.295 -1597.0789 -1597.0789 82000 -16047.489 -16047.489 -16123.188 -16123.188 292.96314 292.96314 36179.612 36179.612 -1219.4195 -1219.4195 Loop time of 5.5969 on 1 procs for 1000 steps with 2000 atoms Performance: 15.437 ns/day, 1.555 hours/ns, 178.670 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3532 | 5.3532 | 5.3532 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20926 | 0.20926 | 0.20926 | 0.0 | 3.74 Other | | 0.01062 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175240 ave 175240 max 175240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175240 Ave neighs/atom = 87.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.234001347276, Press = 0.324310667610979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16047.489 -16047.489 -16123.188 -16123.188 292.96314 292.96314 36179.612 36179.612 -1219.4195 -1219.4195 83000 -16049.751 -16049.751 -16125.109 -16125.109 291.64184 291.64184 36166.388 36166.388 -642.24414 -642.24414 Loop time of 5.02603 on 1 procs for 1000 steps with 2000 atoms Performance: 17.190 ns/day, 1.396 hours/ns, 198.964 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.884 | 4.884 | 4.884 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10828 | 0.10828 | 0.10828 | 0.0 | 2.15 Other | | 0.01036 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175372 ave 175372 max 175372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175372 Ave neighs/atom = 87.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208457601415, Press = 0.257283201777679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16049.751 -16049.751 -16125.109 -16125.109 291.64184 291.64184 36166.388 36166.388 -642.24414 -642.24414 84000 -16050.726 -16050.726 -16124.966 -16124.966 287.31669 287.31669 36139.587 36139.587 811.16284 811.16284 Loop time of 4.86409 on 1 procs for 1000 steps with 2000 atoms Performance: 17.763 ns/day, 1.351 hours/ns, 205.588 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5221 | 4.5221 | 4.5221 | 0.0 | 92.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083027 | 0.083027 | 0.083027 | 0.0 | 1.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22862 | 0.22862 | 0.22862 | 0.0 | 4.70 Other | | 0.03036 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175530 ave 175530 max 175530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175530 Ave neighs/atom = 87.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36156.1564590492 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0