# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1435002833604813*${_u_distance} variable latticeconst_converted equal 3.1435002833604813*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14350028336048 Lattice spacing in x,y,z = 3.1435 3.1435 3.1435 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000286102 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31062.7936380339 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*${_u_distance}) variable V0_metal equal 31062.7936380339/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31062.7936380339*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31062.7936380339 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13311.679 -13311.679 -13387.426 -13387.426 293.15 293.15 31062.794 31062.794 2604.5988 2604.5988 1000 -13236.582 -13236.582 -13312.391 -13312.391 293.39085 293.39085 31168.194 31168.194 3512.0004 3512.0004 Loop time of 15.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.899 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041111 | 0.041111 | 0.041111 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.78 Other | | 0.01284 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13236.582 -13236.582 -13312.391 -13312.391 293.39085 293.39085 31168.194 31168.194 3512.0004 3512.0004 2000 -13240.711 -13240.711 -13318.148 -13318.148 299.6895 299.6895 31199.156 31199.156 1176.9455 1176.9455 Loop time of 18.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 4.688 ns/day, 5.120 hours/ns, 54.257 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 1.10 Other | | 0.01301 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 547308 ave 547308 max 547308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547308 Ave neighs/atom = 273.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13240.711 -13240.711 -13318.148 -13318.148 299.6895 299.6895 31199.156 31199.156 1176.9455 1176.9455 3000 -13266.58 -13266.58 -13342.969 -13342.969 295.63113 295.63113 31230.481 31230.481 1095.8362 1095.8362 Loop time of 17.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.438 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.852 | 16.852 | 16.852 | 0.0 | 98.48 Neigh | 0.03872 | 0.03872 | 0.03872 | 0.0 | 0.23 Comm | 0.08138 | 0.08138 | 0.08138 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.74 Other | | 0.01298 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6875 ave 6875 max 6875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550794 ave 550794 max 550794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550794 Ave neighs/atom = 275.397 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13266.58 -13266.58 -13342.969 -13342.969 295.63113 295.63113 31230.481 31230.481 1095.8362 1095.8362 4000 -13274.342 -13274.342 -13344.262 -13344.262 270.59976 270.59976 31239.054 31239.054 192.608 192.608 Loop time of 14.1816 on 1 procs for 1000 steps with 2000 atoms Performance: 6.092 ns/day, 3.939 hours/ns, 70.514 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.026 | 14.026 | 14.026 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.72 Other | | 0.01293 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551732 ave 551732 max 551732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551732 Ave neighs/atom = 275.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13274.342 -13274.342 -13344.262 -13344.262 270.59976 270.59976 31239.054 31239.054 192.608 192.608 5000 -13270.464 -13270.464 -13347.216 -13347.216 297.03581 297.03581 31270.609 31270.609 -2384.0534 -2384.0534 Loop time of 15.6528 on 1 procs for 1000 steps with 2000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.886 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.389 | 15.389 | 15.389 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090033 | 0.090033 | 0.090033 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 1.03 Other | | 0.01283 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551926 ave 551926 max 551926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551926 Ave neighs/atom = 275.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.643869757214, Press = 305.270167754369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13270.464 -13270.464 -13347.216 -13347.216 297.03581 297.03581 31270.609 31270.609 -2384.0534 -2384.0534 6000 -13268.407 -13268.407 -13343.002 -13343.002 288.68861 288.68861 31277.606 31277.606 -3172.051 -3172.051 Loop time of 14.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 5.879 ns/day, 4.082 hours/ns, 68.048 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060072 | 0.060072 | 0.060072 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18316 | 0.18316 | 0.18316 | 0.0 | 1.25 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6808 ave 6808 max 6808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552298 ave 552298 max 552298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552298 Ave neighs/atom = 276.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.005611432916, Press = -2.44201551170079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13268.407 -13268.407 -13343.002 -13343.002 288.68861 288.68861 31277.606 31277.606 -3172.051 -3172.051 7000 -13272.247 -13272.247 -13345.561 -13345.561 283.73549 283.73549 31263.304 31263.304 -1423.045 -1423.045 Loop time of 14.3788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.547 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080103 | 0.080103 | 0.080103 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1434 | 0.1434 | 0.1434 | 0.0 | 1.00 Other | | 0.01264 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6813 ave 6813 max 6813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550702 ave 550702 max 550702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550702 Ave neighs/atom = 275.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.642810599242, Press = -16.3893645633917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13272.247 -13272.247 -13345.561 -13345.561 283.73549 283.73549 31263.304 31263.304 -1423.045 -1423.045 8000 -13267.054 -13267.054 -13343.752 -13343.752 296.83207 296.83207 31255.147 31255.147 -1059.465 -1059.465 Loop time of 15.246 on 1 procs for 1000 steps with 2000 atoms Performance: 5.667 ns/day, 4.235 hours/ns, 65.591 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.069 | 15.069 | 15.069 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.81 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552638 ave 552638 max 552638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552638 Ave neighs/atom = 276.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937358526627, Press = -14.3066749856338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13267.054 -13267.054 -13343.752 -13343.752 296.83207 296.83207 31255.147 31255.147 -1059.465 -1059.465 9000 -13269.692 -13269.692 -13345.035 -13345.035 291.58362 291.58362 31235.376 31235.376 856.97398 856.97398 Loop time of 16.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.804 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.98 Other | | 0.01286 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 551626 ave 551626 max 551626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551626 Ave neighs/atom = 275.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.672702983619, Press = -13.6378713546389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13269.692 -13269.692 -13345.035 -13345.035 291.58362 291.58362 31235.376 31235.376 856.97398 856.97398 10000 -13271.156 -13271.156 -13345.86 -13345.86 289.11171 289.11171 31223.036 31223.036 2137.6157 2137.6157 Loop time of 14.5313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.946 ns/day, 4.036 hours/ns, 68.817 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.86 Other | | 0.01273 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552248 ave 552248 max 552248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552248 Ave neighs/atom = 276.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755448597101, Press = -10.4291026352821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13271.156 -13271.156 -13345.86 -13345.86 289.11171 289.11171 31223.036 31223.036 2137.6157 2137.6157 11000 -13268.587 -13268.587 -13345.347 -13345.347 297.07204 297.07204 31181.297 31181.297 5767.7232 5767.7232 Loop time of 14.2306 on 1 procs for 1000 steps with 2000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.271 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.034 | 14.034 | 14.034 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079884 | 0.079884 | 0.079884 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.73 Other | | 0.01277 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553128 ave 553128 max 553128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553128 Ave neighs/atom = 276.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.296653152037, Press = 1.25161866351691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13268.587 -13268.587 -13345.347 -13345.347 297.07204 297.07204 31181.297 31181.297 5767.7232 5767.7232 12000 -13270.103 -13270.103 -13343.913 -13343.913 285.65157 285.65157 31231.715 31231.715 1570.3685 1570.3685 Loop time of 13.2151 on 1 procs for 1000 steps with 2000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.671 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041565 | 0.041565 | 0.041565 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.78 Other | | 0.01274 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552976 ave 552976 max 552976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552976 Ave neighs/atom = 276.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.4581792291, Press = 3.24374105635409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13270.103 -13270.103 -13343.913 -13343.913 285.65157 285.65157 31231.715 31231.715 1570.3685 1570.3685 13000 -13271.272 -13271.272 -13346.035 -13346.035 289.33806 289.33806 31246.106 31246.106 -101.90799 -101.90799 Loop time of 12.4253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.954 ns/day, 3.451 hours/ns, 80.481 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040242 | 0.040242 | 0.040242 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.83 Other | | 0.01269 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553090 ave 553090 max 553090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553090 Ave neighs/atom = 276.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.620263943318, Press = 1.26046330182816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13271.272 -13271.272 -13346.035 -13346.035 289.33806 289.33806 31246.106 31246.106 -101.90799 -101.90799 14000 -13269.132 -13269.132 -13344.424 -13344.424 291.38723 291.38723 31265.001 31265.001 -1539.4141 -1539.4141 Loop time of 14.5183 on 1 procs for 1000 steps with 2000 atoms Performance: 5.951 ns/day, 4.033 hours/ns, 68.879 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041318 | 0.041318 | 0.041318 | 0.0 | 0.28 Output | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.01 Modify | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.74 Other | | 0.01344 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6803 ave 6803 max 6803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553550 ave 553550 max 553550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553550 Ave neighs/atom = 276.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.554151629101, Press = -0.0793404961457343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13269.132 -13269.132 -13344.424 -13344.424 291.38723 291.38723 31265.001 31265.001 -1539.4141 -1539.4141 15000 -13268.857 -13268.857 -13344.193 -13344.193 291.56151 291.56151 31276.642 31276.642 -2377.7834 -2377.7834 Loop time of 10.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 8.033 ns/day, 2.988 hours/ns, 92.975 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.97 Other | | 0.0128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552460 ave 552460 max 552460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552460 Ave neighs/atom = 276.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.481316084876, Press = -6.54502827413448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13268.857 -13268.857 -13344.193 -13344.193 291.56151 291.56151 31276.642 31276.642 -2377.7834 -2377.7834 16000 -13269.941 -13269.941 -13345.924 -13345.924 294.06086 294.06086 31244.798 31244.798 142.55957 142.55957 Loop time of 10.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 8.247 ns/day, 2.910 hours/ns, 95.449 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.282 | 10.282 | 10.282 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14216 | 0.14216 | 0.14216 | 0.0 | 1.36 Other | | 0.0127 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552612 ave 552612 max 552612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552612 Ave neighs/atom = 276.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.593052949861, Press = -9.96338806143919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13269.941 -13269.941 -13345.924 -13345.924 294.06086 294.06086 31244.798 31244.798 142.55957 142.55957 17000 -13270.269 -13270.269 -13346.207 -13346.207 293.88803 293.88803 31235.965 31235.965 816.73754 816.73754 Loop time of 15.0368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.746 ns/day, 4.177 hours/ns, 66.504 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.82 | 14.82 | 14.82 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060214 | 0.060214 | 0.060214 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.95 Other | | 0.01278 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6803 ave 6803 max 6803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552924 ave 552924 max 552924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552924 Ave neighs/atom = 276.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.613802644552, Press = -4.54068128461346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13270.269 -13270.269 -13346.207 -13346.207 293.88803 293.88803 31235.965 31235.965 816.73754 816.73754 18000 -13266.44 -13266.44 -13342.744 -13342.744 295.30379 295.30379 31233.246 31233.246 1697.1371 1697.1371 Loop time of 16.2769 on 1 procs for 1000 steps with 2000 atoms Performance: 5.308 ns/day, 4.521 hours/ns, 61.437 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.034 | 16.034 | 16.034 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042329 | 0.042329 | 0.042329 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.91 Other | | 0.05312 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6816 ave 6816 max 6816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552858 ave 552858 max 552858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552858 Ave neighs/atom = 276.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844316409927, Press = -0.483331567749822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13266.44 -13266.44 -13342.744 -13342.744 295.30379 295.30379 31233.246 31233.246 1697.1371 1697.1371 19000 -13269.952 -13269.952 -13344.282 -13344.282 287.66731 287.66731 31246.082 31246.082 124.3381 124.3381 Loop time of 12.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.905 ns/day, 3.476 hours/ns, 79.914 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080096 | 0.080096 | 0.080096 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.090274 | 0.090274 | 0.090274 | 0.0 | 0.72 Other | | 0.01265 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552960 ave 552960 max 552960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552960 Ave neighs/atom = 276.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772749058724, Press = 0.14390391811103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13269.952 -13269.952 -13344.282 -13344.282 287.66731 287.66731 31246.082 31246.082 124.3381 124.3381 20000 -13269.172 -13269.172 -13345.442 -13345.442 295.17391 295.17391 31264.376 31264.376 -1539.8209 -1539.8209 Loop time of 15.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.223 hours/ns, 65.783 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060876 | 0.060876 | 0.060876 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20134 | 0.20134 | 0.20134 | 0.0 | 1.32 Other | | 0.01278 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552786 ave 552786 max 552786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552786 Ave neighs/atom = 276.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851659182528, Press = 0.280977124600483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13269.172 -13269.172 -13345.442 -13345.442 295.17391 295.17391 31264.376 31264.376 -1539.8209 -1539.8209 21000 -13265.238 -13265.238 -13342.662 -13342.662 299.64104 299.64104 31274.667 31274.667 -1962.7741 -1962.7741 Loop time of 16.5442 on 1 procs for 1000 steps with 2000 atoms Performance: 5.222 ns/day, 4.596 hours/ns, 60.444 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080088 | 0.080088 | 0.080088 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.75 Other | | 0.05289 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552648 ave 552648 max 552648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552648 Ave neighs/atom = 276.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948008479684, Press = -1.72965716423034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13265.238 -13265.238 -13342.662 -13342.662 299.64104 299.64104 31274.667 31274.667 -1962.7741 -1962.7741 22000 -13268.101 -13268.101 -13342.72 -13342.72 288.78456 288.78456 31265.412 31265.412 -1295.4785 -1295.4785 Loop time of 16.2323 on 1 procs for 1000 steps with 2000 atoms Performance: 5.323 ns/day, 4.509 hours/ns, 61.606 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.976 | 15.976 | 15.976 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099973 | 0.099973 | 0.099973 | 0.0 | 0.62 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14323 | 0.14323 | 0.14323 | 0.0 | 0.88 Other | | 0.01269 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552602 ave 552602 max 552602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552602 Ave neighs/atom = 276.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948715506752, Press = -3.88048962327969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13268.101 -13268.101 -13342.72 -13342.72 288.78456 288.78456 31265.412 31265.412 -1295.4785 -1295.4785 23000 -13269.774 -13269.774 -13345.32 -13345.32 292.37169 292.37169 31241.339 31241.339 442.38625 442.38625 Loop time of 16.7627 on 1 procs for 1000 steps with 2000 atoms Performance: 5.154 ns/day, 4.656 hours/ns, 59.656 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 1.09 Other | | 0.03268 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552778 ave 552778 max 552778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552778 Ave neighs/atom = 276.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785147793433, Press = -4.09742510135674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13269.774 -13269.774 -13345.32 -13345.32 292.37169 292.37169 31241.339 31241.339 442.38625 442.38625 24000 -13269.862 -13269.862 -13346.163 -13346.163 295.29195 295.29195 31225.875 31225.875 1969.4706 1969.4706 Loop time of 12.9901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.651 ns/day, 3.608 hours/ns, 76.982 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.835 | 12.835 | 12.835 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059867 | 0.059867 | 0.059867 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082702 | 0.082702 | 0.082702 | 0.0 | 0.64 Other | | 0.0126 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553282 ave 553282 max 553282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553282 Ave neighs/atom = 276.641 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.76538380343, Press = -2.46081496833606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13269.862 -13269.862 -13346.163 -13346.163 295.29195 295.29195 31225.875 31225.875 1969.4706 1969.4706 25000 -13265.808 -13265.808 -13342.111 -13342.111 295.30152 295.30152 31231.701 31231.701 1938.2624 1938.2624 Loop time of 13.4025 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.613 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060216 | 0.060216 | 0.060216 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.64 Other | | 0.0127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553460 ave 553460 max 553460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553460 Ave neighs/atom = 276.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.819280454383, Press = -0.874817182029755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13265.808 -13265.808 -13342.111 -13342.111 295.30152 295.30152 31231.701 31231.701 1938.2624 1938.2624 26000 -13267.632 -13267.632 -13342.395 -13342.395 289.33771 289.33771 31251.186 31251.186 12.254172 12.254172 Loop time of 16.5226 on 1 procs for 1000 steps with 2000 atoms Performance: 5.229 ns/day, 4.590 hours/ns, 60.523 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.327 | 16.327 | 16.327 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059814 | 0.059814 | 0.059814 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.75 Other | | 0.01288 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553240 ave 553240 max 553240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553240 Ave neighs/atom = 276.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.839091974405, Press = 0.143993114740358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13267.632 -13267.632 -13342.395 -13342.395 289.33771 289.33771 31251.186 31251.186 12.254172 12.254172 27000 -13271.631 -13271.631 -13347.397 -13347.397 293.22136 293.22136 31252.514 31252.514 -790.36176 -790.36176 Loop time of 16.1705 on 1 procs for 1000 steps with 2000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.841 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.93 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.83 Other | | 0.01284 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552952 ave 552952 max 552952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552952 Ave neighs/atom = 276.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789539392032, Press = -0.579853825891972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13271.631 -13271.631 -13347.397 -13347.397 293.22136 293.22136 31252.514 31252.514 -790.36176 -790.36176 28000 -13268.594 -13268.594 -13344.233 -13344.233 292.73078 292.73078 31271.419 31271.419 -2020.853 -2020.853 Loop time of 14.3593 on 1 procs for 1000 steps with 2000 atoms Performance: 6.017 ns/day, 3.989 hours/ns, 69.641 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060095 | 0.060095 | 0.060095 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.72 Other | | 0.01272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553204 ave 553204 max 553204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553204 Ave neighs/atom = 276.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.759649625713, Press = -1.88224593082559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13268.594 -13268.594 -13344.233 -13344.233 292.73078 292.73078 31271.419 31271.419 -2020.853 -2020.853 29000 -13266.523 -13266.523 -13343.429 -13343.429 297.63549 297.63549 31263.524 31263.524 -1235.6912 -1235.6912 Loop time of 13.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.193 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.475 | 13.475 | 13.475 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.98 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552336 ave 552336 max 552336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552336 Ave neighs/atom = 276.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683454656787, Press = -3.27563591911099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13266.523 -13266.523 -13343.429 -13343.429 297.63549 297.63549 31263.524 31263.524 -1235.6912 -1235.6912 30000 -13269.822 -13269.822 -13345.047 -13345.047 291.12617 291.12617 31242.282 31242.282 449.32003 449.32003 Loop time of 14.5256 on 1 procs for 1000 steps with 2000 atoms Performance: 5.948 ns/day, 4.035 hours/ns, 68.844 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.359 | 14.359 | 14.359 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061172 | 0.061172 | 0.061172 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.092631 | 0.092631 | 0.092631 | 0.0 | 0.64 Other | | 0.01272 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552506 ave 552506 max 552506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552506 Ave neighs/atom = 276.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754074906997, Press = -3.06742377733884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13269.822 -13269.822 -13345.047 -13345.047 291.12617 291.12617 31242.282 31242.282 449.32003 449.32003 31000 -13266.779 -13266.779 -13341.203 -13341.203 288.03013 288.03013 31223.971 31223.971 2566.4625 2566.4625 Loop time of 17.1249 on 1 procs for 1000 steps with 2000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.394 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070085 | 0.070085 | 0.070085 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10368 | 0.10368 | 0.10368 | 0.0 | 0.61 Other | | 0.01276 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553018 ave 553018 max 553018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553018 Ave neighs/atom = 276.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807114268472, Press = -0.631532580583007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13266.779 -13266.779 -13341.203 -13341.203 288.03013 288.03013 31223.971 31223.971 2566.4625 2566.4625 32000 -13269.003 -13269.003 -13343.15 -13343.15 286.95342 286.95342 31244.434 31244.434 500.45585 500.45585 Loop time of 14.7784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.846 ns/day, 4.105 hours/ns, 67.666 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.84 Other | | 0.03295 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6813 ave 6813 max 6813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552860 ave 552860 max 552860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552860 Ave neighs/atom = 276.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822327489351, Press = -0.141956727938637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13269.003 -13269.003 -13343.15 -13343.15 286.95342 286.95342 31244.434 31244.434 500.45585 500.45585 33000 -13267.094 -13267.094 -13342.967 -13342.967 293.63574 293.63574 31255.726 31255.726 -397.08932 -397.08932 Loop time of 14.5758 on 1 procs for 1000 steps with 2000 atoms Performance: 5.928 ns/day, 4.049 hours/ns, 68.607 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.398 | 14.398 | 14.398 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040998 | 0.040998 | 0.040998 | 0.0 | 0.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.12405 | 0.12405 | 0.12405 | 0.0 | 0.85 Other | | 0.01276 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810 ave 6810 max 6810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552978 ave 552978 max 552978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552978 Ave neighs/atom = 276.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82225684639, Press = -0.716510841445614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13267.094 -13267.094 -13342.967 -13342.967 293.63574 293.63574 31255.726 31255.726 -397.08932 -397.08932 34000 -13269.798 -13269.798 -13344.19 -13344.19 287.90472 287.90472 31261.069 31261.069 -1202.1042 -1202.1042 Loop time of 15.539 on 1 procs for 1000 steps with 2000 atoms Performance: 5.560 ns/day, 4.316 hours/ns, 64.354 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.323 | 15.323 | 15.323 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059968 | 0.059968 | 0.059968 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.79 Other | | 0.0328 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552980 ave 552980 max 552980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552980 Ave neighs/atom = 276.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802288293219, Press = -0.948929747857084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13269.798 -13269.798 -13344.19 -13344.19 287.90472 287.90472 31261.069 31261.069 -1202.1042 -1202.1042 35000 -13265.758 -13265.758 -13343.738 -13343.738 301.7915 301.7915 31265.295 31265.295 -1257.5375 -1257.5375 Loop time of 13.1106 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.274 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.964 | 12.964 | 12.964 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094027 | 0.094027 | 0.094027 | 0.0 | 0.72 Other | | 0.01271 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6816 ave 6816 max 6816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552674 ave 552674 max 552674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552674 Ave neighs/atom = 276.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.832148881148, Press = -1.27211859403523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13265.758 -13265.758 -13343.738 -13343.738 301.7915 301.7915 31265.295 31265.295 -1257.5375 -1257.5375 36000 -13268.555 -13268.555 -13345.354 -13345.354 297.21876 297.21876 31250.7 31250.7 -302.63066 -302.63066 Loop time of 16.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 5.320 ns/day, 4.511 hours/ns, 61.572 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.995 | 15.995 | 15.995 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080099 | 0.080099 | 0.080099 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15336 | 0.15336 | 0.15336 | 0.0 | 0.94 Other | | 0.01292 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552934 ave 552934 max 552934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552934 Ave neighs/atom = 276.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869682117612, Press = -1.26471655061194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13268.555 -13268.555 -13345.354 -13345.354 297.21876 297.21876 31250.7 31250.7 -302.63066 -302.63066 37000 -13268.924 -13268.924 -13344.356 -13344.356 291.92922 291.92922 31243.816 31243.816 510.32383 510.32383 Loop time of 19.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.304 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.255 | 19.255 | 19.255 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060366 | 0.060366 | 0.060366 | 0.0 | 0.31 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.84 Other | | 0.01273 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553226 ave 553226 max 553226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553226 Ave neighs/atom = 276.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927911075387, Press = -0.669150946087409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13268.924 -13268.924 -13344.356 -13344.356 291.92922 291.92922 31243.816 31243.816 510.32383 510.32383 38000 -13264.628 -13264.628 -13342.594 -13342.594 301.7328 301.7328 31251.575 31251.575 91.688556 91.688556 Loop time of 19.5135 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.247 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.177 | 19.177 | 19.177 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.72 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 0.94 Other | | 0.01271 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6817 ave 6817 max 6817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553276 ave 553276 max 553276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553276 Ave neighs/atom = 276.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.989210703492, Press = -1.09451606722465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13264.628 -13264.628 -13342.594 -13342.594 301.7328 301.7328 31251.575 31251.575 91.688556 91.688556 39000 -13266.914 -13266.914 -13343.352 -13343.352 295.82394 295.82394 31248.577 31248.577 95.840754 95.840754 Loop time of 16.7706 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.658 hours/ns, 59.628 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.48 | 16.48 | 16.48 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074622 | 0.074622 | 0.074622 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18338 | 0.18338 | 0.18338 | 0.0 | 1.09 Other | | 0.03292 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553084 ave 553084 max 553084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553084 Ave neighs/atom = 276.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.032639966989, Press = -1.25253067835921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13266.914 -13266.914 -13343.352 -13343.352 295.82394 295.82394 31248.577 31248.577 95.840754 95.840754 40000 -13269.391 -13269.391 -13345.169 -13345.169 293.2695 293.2695 31220.82 31220.82 2377.8687 2377.8687 Loop time of 19.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.322 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.91 Other | | 0.03294 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553104 ave 553104 max 553104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553104 Ave neighs/atom = 276.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.022354006046, Press = -1.00968882020405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13269.391 -13269.391 -13345.169 -13345.169 293.2695 293.2695 31220.82 31220.82 2377.8687 2377.8687 41000 -13269.216 -13269.216 -13345.633 -13345.633 295.741 295.741 31212.395 31212.395 3233.5274 3233.5274 Loop time of 19.0434 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.512 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.778 | 18.778 | 18.778 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099936 | 0.099936 | 0.099936 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 0.80 Other | | 0.01279 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553454 ave 553454 max 553454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553454 Ave neighs/atom = 276.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.03188305475, Press = 0.582698521468987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13269.216 -13269.216 -13345.633 -13345.633 295.741 295.741 31212.395 31212.395 3233.5274 3233.5274 42000 -13268.652 -13268.652 -13345.451 -13345.451 297.22082 297.22082 31233.725 31233.725 1159.8418 1159.8418 Loop time of 17.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.767 hours/ns, 58.266 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.947 | 16.947 | 16.947 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.84 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553792 ave 553792 max 553792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553792 Ave neighs/atom = 276.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.992327358148, Press = 1.12975903421841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13268.652 -13268.652 -13345.451 -13345.451 297.22082 297.22082 31233.725 31233.725 1159.8418 1159.8418 43000 -13273.749 -13273.749 -13346.358 -13346.358 281.00196 281.00196 31250.381 31250.381 -489.72761 -489.72761 Loop time of 19.1586 on 1 procs for 1000 steps with 2000 atoms Performance: 4.510 ns/day, 5.322 hours/ns, 52.196 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.902 | 18.902 | 18.902 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080094 | 0.080094 | 0.080094 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14401 | 0.14401 | 0.14401 | 0.0 | 0.75 Other | | 0.03267 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553030 ave 553030 max 553030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553030 Ave neighs/atom = 276.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.971971401286, Press = 0.266248431641032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13273.749 -13273.749 -13346.358 -13346.358 281.00196 281.00196 31250.381 31250.381 -489.72761 -489.72761 44000 -13267.944 -13267.944 -13345.78 -13345.78 301.23532 301.23532 31262.507 31262.507 -1286.7836 -1286.7836 Loop time of 18.923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.846 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.606 | 18.606 | 18.606 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14361 | 0.14361 | 0.14361 | 0.0 | 0.76 Other | | 0.05282 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553014 ave 553014 max 553014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553014 Ave neighs/atom = 276.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929072273335, Press = -0.0610044015879164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13267.944 -13267.944 -13345.78 -13345.78 301.23532 301.23532 31262.507 31262.507 -1286.7836 -1286.7836 45000 -13271.042 -13271.042 -13345.527 -13345.527 288.26454 288.26454 31263.756 31263.756 -1506.7606 -1506.7606 Loop time of 18.1018 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.243 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.664 | 17.664 | 17.664 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25432 | 0.25432 | 0.25432 | 0.0 | 1.40 Other | | 0.08293 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552772 ave 552772 max 552772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552772 Ave neighs/atom = 276.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962439798024, Press = -0.957237340915459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13271.042 -13271.042 -13345.527 -13345.527 288.26454 288.26454 31263.756 31263.756 -1506.7606 -1506.7606 46000 -13265.726 -13265.726 -13342.643 -13342.643 297.67652 297.67652 31267.267 31267.267 -1266.1523 -1266.1523 Loop time of 18.971 on 1 procs for 1000 steps with 2000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.712 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.604 | 18.604 | 18.604 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14054 | 0.14054 | 0.14054 | 0.0 | 0.74 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21362 | 0.21362 | 0.21362 | 0.0 | 1.13 Other | | 0.01278 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552880 ave 552880 max 552880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552880 Ave neighs/atom = 276.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996669828694, Press = -1.01539586727682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13265.726 -13265.726 -13342.643 -13342.643 297.67652 297.67652 31267.267 31267.267 -1266.1523 -1266.1523 47000 -13271.285 -13271.285 -13347.363 -13347.363 294.43004 294.43004 31271.761 31271.761 -2437.7211 -2437.7211 Loop time of 17.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.623 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050089 | 0.050089 | 0.050089 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08428 | 0.08428 | 0.08428 | 0.0 | 0.47 Other | | 0.01285 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552890 ave 552890 max 552890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552890 Ave neighs/atom = 276.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010847678592, Press = -1.65524286596256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13271.285 -13271.285 -13347.363 -13347.363 294.43004 294.43004 31271.761 31271.761 -2437.7211 -2437.7211 48000 -13268.399 -13268.399 -13346.126 -13346.126 300.81224 300.81224 31254.198 31254.198 -662.11868 -662.11868 Loop time of 15.5046 on 1 procs for 1000 steps with 2000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.497 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.289 | 15.289 | 15.289 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079708 | 0.079708 | 0.079708 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.79 Other | | 0.01275 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6805 ave 6805 max 6805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552792 ave 552792 max 552792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552792 Ave neighs/atom = 276.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.971438527319, Press = -1.83252308215531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13268.399 -13268.399 -13346.126 -13346.126 300.81224 300.81224 31254.198 31254.198 -662.11868 -662.11868 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 Loop time of 15.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.915 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.975 | 14.975 | 14.975 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079794 | 0.079794 | 0.079794 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.68 Other | | 0.01286 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553102 ave 553102 max 553102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553102 Ave neighs/atom = 276.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.951537639049, Press = -1.27296005742753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 Loop time of 14.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.289 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.427 | 14.427 | 14.427 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080578 | 0.080578 | 0.080578 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.70 Other | | 0.03279 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553396 ave 553396 max 553396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553396 Ave neighs/atom = 276.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.010888231308, Press = -0.27523326604064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 Loop time of 15.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.395 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.095 | 15.095 | 15.095 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060225 | 0.060225 | 0.060225 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.81 Other | | 0.01267 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553430 ave 553430 max 553430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553430 Ave neighs/atom = 276.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024479566238, Press = 0.469597227762223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 Loop time of 14.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.100 ns/day, 3.935 hours/ns, 70.596 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060016 | 0.060016 | 0.060016 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 1.09 Other | | 0.01299 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553120 ave 553120 max 553120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553120 Ave neighs/atom = 276.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003023907404, Press = 0.308845142118933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 Loop time of 13.4054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.597 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.229 | 13.229 | 13.229 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060202 | 0.060202 | 0.060202 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.77 Other | | 0.01278 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552848 ave 552848 max 552848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552848 Ave neighs/atom = 276.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983729333309, Press = -0.265695682416185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 Loop time of 14.7501 on 1 procs for 1000 steps with 2000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.796 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 1.04 Other | | 0.01283 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552986 ave 552986 max 552986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552986 Ave neighs/atom = 276.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.990339549127, Press = -0.505044510118412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 Loop time of 15.1838 on 1 procs for 1000 steps with 2000 atoms Performance: 5.690 ns/day, 4.218 hours/ns, 65.860 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.987 | 14.987 | 14.987 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05975 | 0.05975 | 0.05975 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12449 | 0.12449 | 0.12449 | 0.0 | 0.82 Other | | 0.01288 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553000 ave 553000 max 553000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553000 Ave neighs/atom = 276.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.000314822981, Press = -0.718922604275217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 Loop time of 14.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 6.096 ns/day, 3.937 hours/ns, 70.555 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.937 | 13.937 | 13.937 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059955 | 0.059955 | 0.059955 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 1.15 Other | | 0.01285 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553136 ave 553136 max 553136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553136 Ave neighs/atom = 276.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989808992255, Press = -0.944620043423439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 Loop time of 14.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 6.098 ns/day, 3.935 hours/ns, 70.583 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040157 | 0.040157 | 0.040157 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.094444 | 0.094444 | 0.094444 | 0.0 | 0.67 Other | | 0.03289 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553076 ave 553076 max 553076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553076 Ave neighs/atom = 276.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.965019811454, Press = -1.62483203221735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 Loop time of 14.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.100 ns/day, 3.934 hours/ns, 70.605 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039725 | 0.039725 | 0.039725 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.59 Other | | 0.01287 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553254 ave 553254 max 553254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553254 Ave neighs/atom = 276.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944507199939, Press = -0.904270742085474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 Loop time of 13.7233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.869 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039899 | 0.039899 | 0.039899 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15338 | 0.15338 | 0.15338 | 0.0 | 1.12 Other | | 0.03328 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553492 ave 553492 max 553492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553492 Ave neighs/atom = 276.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941636742398, Press = -0.109031278163656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 Loop time of 13.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.909 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.134 | 13.134 | 13.134 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.92 Other | | 0.03314 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553498 ave 553498 max 553498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553498 Ave neighs/atom = 276.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.965758995403, Press = -0.441072706334126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 Loop time of 14.0745 on 1 procs for 1000 steps with 2000 atoms Performance: 6.139 ns/day, 3.910 hours/ns, 71.050 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20323 | 0.20323 | 0.20323 | 0.0 | 1.44 Other | | 0.01271 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553030 ave 553030 max 553030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553030 Ave neighs/atom = 276.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.98999711411, Press = -0.445745020359835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 Loop time of 13.73 on 1 procs for 1000 steps with 2000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.833 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.472 | 13.472 | 13.472 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059865 | 0.059865 | 0.059865 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 1.35 Other | | 0.01295 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553036 ave 553036 max 553036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553036 Ave neighs/atom = 276.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.005421629682, Press = -0.381041918096429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 Loop time of 13.7619 on 1 procs for 1000 steps with 2000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.664 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.565 | 13.565 | 13.565 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039904 | 0.039904 | 0.039904 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12445 | 0.12445 | 0.12445 | 0.0 | 0.90 Other | | 0.03289 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553070 ave 553070 max 553070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553070 Ave neighs/atom = 276.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.985503985719, Press = -0.396908763857212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 64000 -13272.789 -13272.789 -13345.929 -13345.929 283.05939 283.05939 31242.603 31242.603 133.89043 133.89043 Loop time of 12.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 6.655 ns/day, 3.606 hours/ns, 77.028 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.786 | 12.786 | 12.786 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059976 | 0.059976 | 0.059976 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.95 Other | | 0.01272 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553096 ave 553096 max 553096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553096 Ave neighs/atom = 276.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 31248.1599333927 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0