# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.147199973464012*${_u_distance} variable latticeconst_converted equal 3.147199973464012*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14719997346401 Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 31172.5992775416 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*${_u_distance}) variable V0_metal equal 31172.5992775416/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31172.5992775416*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31172.5992775416 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13559.085 -13559.085 -13640 -13640 313.15 313.15 31172.599 31172.599 2772.5201 2772.5201 1000 -13482.102 -13482.102 -13559.904 -13559.904 301.09826 301.09826 31153.992 31153.992 -875.71694 -875.71694 Loop time of 8.21358 on 1 procs for 1000 steps with 2000 atoms Performance: 10.519 ns/day, 2.282 hours/ns, 121.750 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8486 | 7.8486 | 7.8486 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29555 | 0.29555 | 0.29555 | 0.0 | 3.60 Other | | 0.05068 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.102 -13482.102 -13559.904 -13559.904 301.09826 301.09826 31153.992 31153.992 -875.71694 -875.71694 2000 -13477.31 -13477.31 -13560.889 -13560.889 323.46307 323.46307 31144.641 31144.641 368.36068 368.36068 Loop time of 9.16299 on 1 procs for 1000 steps with 2000 atoms Performance: 9.429 ns/day, 2.545 hours/ns, 109.135 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7736 | 8.7736 | 8.7736 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 1.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23454 | 0.23454 | 0.23454 | 0.0 | 2.56 Other | | 0.05057 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118522 ave 118522 max 118522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118522 Ave neighs/atom = 59.261 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13477.31 -13477.31 -13560.889 -13560.889 323.46307 323.46307 31144.641 31144.641 368.36068 368.36068 3000 -13482.544 -13482.544 -13563.709 -13563.709 314.11612 314.11612 31178.991 31178.991 -2515.5356 -2515.5356 Loop time of 9.08142 on 1 procs for 1000 steps with 2000 atoms Performance: 9.514 ns/day, 2.523 hours/ns, 110.115 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7527 | 8.7527 | 8.7527 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 2.34 Other | | 0.07646 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118616 ave 118616 max 118616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118616 Ave neighs/atom = 59.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13482.544 -13482.544 -13563.709 -13563.709 314.11612 314.11612 31178.991 31178.991 -2515.5356 -2515.5356 4000 -13477.153 -13477.153 -13558.981 -13558.981 316.68111 316.68111 31136.894 31136.894 967.53575 967.53575 Loop time of 9.05591 on 1 procs for 1000 steps with 2000 atoms Performance: 9.541 ns/day, 2.516 hours/ns, 110.425 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6726 | 8.6726 | 8.6726 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25934 | 0.25934 | 0.25934 | 0.0 | 2.86 Other | | 0.01046 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118464 ave 118464 max 118464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118464 Ave neighs/atom = 59.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13477.153 -13477.153 -13558.981 -13558.981 316.68111 316.68111 31136.894 31136.894 967.53575 967.53575 5000 -13481.978 -13481.978 -13563.444 -13563.444 315.27905 315.27905 31153.192 31153.192 -40.858017 -40.858017 Loop time of 9.10207 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.528 hours/ns, 109.865 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8911 | 8.8911 | 8.8911 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 1.66 Other | | 0.01022 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118696 ave 118696 max 118696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118696 Ave neighs/atom = 59.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 306.087651746879, Press = 252.956297521296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13481.978 -13481.978 -13563.444 -13563.444 315.27905 315.27905 31153.192 31153.192 -40.858017 -40.858017 6000 -13478.04 -13478.04 -13559.443 -13559.443 315.03605 315.03605 31112.165 31112.165 3573.9353 3573.9353 Loop time of 9.07858 on 1 procs for 1000 steps with 2000 atoms Performance: 9.517 ns/day, 2.522 hours/ns, 110.149 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7757 | 8.7757 | 8.7757 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 1.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 1.98 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118560 ave 118560 max 118560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118560 Ave neighs/atom = 59.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.090982806559, Press = -8.52523828201979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13478.04 -13478.04 -13559.443 -13559.443 315.03605 315.03605 31112.165 31112.165 3573.9353 3573.9353 7000 -13483.752 -13483.752 -13563.98 -13563.98 310.4917 310.4917 31155.461 31155.461 -565.11232 -565.11232 Loop time of 9.08073 on 1 procs for 1000 steps with 2000 atoms Performance: 9.515 ns/day, 2.522 hours/ns, 110.123 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6957 | 8.6957 | 8.6957 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.84 Other | | 0.05039 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118714 ave 118714 max 118714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118714 Ave neighs/atom = 59.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.848670502627, Press = 29.6241824501224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13483.752 -13483.752 -13563.98 -13563.98 310.4917 310.4917 31155.461 31155.461 -565.11232 -565.11232 8000 -13479.561 -13479.561 -13560.433 -13560.433 312.98187 312.98187 31165.896 31165.896 -2312.6612 -2312.6612 Loop time of 9.06439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.532 ns/day, 2.518 hours/ns, 110.322 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8678 | 8.8678 | 8.8678 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 1.39 Other | | 0.03027 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118508 ave 118508 max 118508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118508 Ave neighs/atom = 59.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.425794419775, Press = 1.07436925257319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13479.561 -13479.561 -13560.433 -13560.433 312.98187 312.98187 31165.896 31165.896 -2312.6612 -2312.6612 9000 -13481.933 -13481.933 -13562.279 -13562.279 310.94641 310.94641 31140.819 31140.819 1059.9205 1059.9205 Loop time of 9.08232 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.104 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7473 | 8.7473 | 8.7473 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24502 | 0.24502 | 0.24502 | 0.0 | 2.70 Other | | 0.05025 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118458 ave 118458 max 118458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118458 Ave neighs/atom = 59.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.788030839551, Press = 9.48812244221373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13481.933 -13481.933 -13562.279 -13562.279 310.94641 310.94641 31140.819 31140.819 1059.9205 1059.9205 10000 -13476.586 -13476.586 -13557.541 -13557.541 313.30303 313.30303 31138.417 31138.417 49.371305 49.371305 Loop time of 9.12326 on 1 procs for 1000 steps with 2000 atoms Performance: 9.470 ns/day, 2.534 hours/ns, 109.610 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8992 | 8.8992 | 8.8992 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04034 | 0.04034 | 0.04034 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 1.90 Other | | 0.01039 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118644 ave 118644 max 118644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118644 Ave neighs/atom = 59.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.446999437839, Press = 13.1629150517876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13476.586 -13476.586 -13557.541 -13557.541 313.30303 313.30303 31138.417 31138.417 49.371305 49.371305 11000 -13479.349 -13479.349 -13559.939 -13559.939 311.89128 311.89128 31117.917 31117.917 3435.4045 3435.4045 Loop time of 8.77719 on 1 procs for 1000 steps with 2000 atoms Performance: 9.844 ns/day, 2.438 hours/ns, 113.932 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4398 | 8.4398 | 8.4398 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 1.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 2.32 Other | | 0.01022 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118750 ave 118750 max 118750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118750 Ave neighs/atom = 59.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787287803801, Press = -7.21211511769255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13479.349 -13479.349 -13559.939 -13559.939 311.89128 311.89128 31117.917 31117.917 3435.4045 3435.4045 12000 -13481.752 -13481.752 -13559.863 -13559.863 302.29748 302.29748 31192.887 31192.887 -4650.59 -4650.59 Loop time of 8.94529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.659 ns/day, 2.485 hours/ns, 111.791 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7206 | 8.7206 | 8.7206 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17461 | 0.17461 | 0.17461 | 0.0 | 1.95 Other | | 0.03027 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.148245205157, Press = -5.62083730981347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13481.752 -13481.752 -13559.863 -13559.863 302.29748 302.29748 31192.887 31192.887 -4650.59 -4650.59 13000 -13478.654 -13478.654 -13561.625 -13561.625 321.1074 321.1074 31114.499 31114.499 3638.0535 3638.0535 Loop time of 9.05797 on 1 procs for 1000 steps with 2000 atoms Performance: 9.539 ns/day, 2.516 hours/ns, 110.400 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.802 | 8.802 | 8.802 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059675 | 0.059675 | 0.059675 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 1.39 Other | | 0.07045 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118426 ave 118426 max 118426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118426 Ave neighs/atom = 59.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929416601959, Press = 2.65584971357202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13478.654 -13478.654 -13561.625 -13561.625 321.1074 321.1074 31114.499 31114.499 3638.0535 3638.0535 14000 -13484.351 -13484.351 -13562.666 -13562.666 303.08532 303.08532 31169.707 31169.707 -2194.7845 -2194.7845 Loop time of 8.68181 on 1 procs for 1000 steps with 2000 atoms Performance: 9.952 ns/day, 2.412 hours/ns, 115.183 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4073 | 8.4073 | 8.4073 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059604 | 0.059604 | 0.059604 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16464 | 0.16464 | 0.16464 | 0.0 | 1.90 Other | | 0.05025 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118746 ave 118746 max 118746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118746 Ave neighs/atom = 59.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894091854319, Press = 2.68003048265745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13484.351 -13484.351 -13562.666 -13562.666 303.08532 303.08532 31169.707 31169.707 -2194.7845 -2194.7845 15000 -13478.196 -13478.196 -13559.709 -13559.709 315.46481 315.46481 31120.735 31120.735 2300.6635 2300.6635 Loop time of 8.07486 on 1 procs for 1000 steps with 2000 atoms Performance: 10.700 ns/day, 2.243 hours/ns, 123.841 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7853 | 7.7853 | 7.7853 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.49 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23979 | 0.23979 | 0.23979 | 0.0 | 2.97 Other | | 0.01029 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118476 ave 118476 max 118476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118476 Ave neighs/atom = 59.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644995404686, Press = -3.49158605531581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13478.196 -13478.196 -13559.709 -13559.709 315.46481 315.46481 31120.735 31120.735 2300.6635 2300.6635 16000 -13478.712 -13478.712 -13560.139 -13560.139 315.12965 315.12965 31124.277 31124.277 2769.2407 2769.2407 Loop time of 8.05588 on 1 procs for 1000 steps with 2000 atoms Performance: 10.725 ns/day, 2.238 hours/ns, 124.133 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6998 | 7.6998 | 7.6998 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099577 | 0.099577 | 0.099577 | 0.0 | 1.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24636 | 0.24636 | 0.24636 | 0.0 | 3.06 Other | | 0.01013 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3053 ave 3053 max 3053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118646 ave 118646 max 118646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118646 Ave neighs/atom = 59.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.763316928151, Press = 4.82817859710024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13478.712 -13478.712 -13560.139 -13560.139 315.12965 315.12965 31124.277 31124.277 2769.2407 2769.2407 17000 -13481.343 -13481.343 -13561.797 -13561.797 311.36636 311.36636 31187.488 31187.488 -4299.6474 -4299.6474 Loop time of 7.88632 on 1 procs for 1000 steps with 2000 atoms Performance: 10.956 ns/day, 2.191 hours/ns, 126.802 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5785 | 7.5785 | 7.5785 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079538 | 0.079538 | 0.079538 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19792 | 0.19792 | 0.19792 | 0.0 | 2.51 Other | | 0.03033 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118766 ave 118766 max 118766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118766 Ave neighs/atom = 59.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.047094022666, Press = -2.4341093829222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13481.343 -13481.343 -13561.797 -13561.797 311.36636 311.36636 31187.488 31187.488 -4299.6474 -4299.6474 18000 -13480.227 -13480.227 -13560.247 -13560.247 309.68526 309.68526 31127.898 31127.898 1732.6811 1732.6811 Loop time of 7.58441 on 1 procs for 1000 steps with 2000 atoms Performance: 11.392 ns/day, 2.107 hours/ns, 131.849 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3501 | 7.3501 | 7.3501 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019329 | 0.019329 | 0.019329 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20487 | 0.20487 | 0.20487 | 0.0 | 2.70 Other | | 0.01005 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118462 ave 118462 max 118462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118462 Ave neighs/atom = 59.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116316549691, Press = 1.91477588676321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13480.227 -13480.227 -13560.247 -13560.247 309.68526 309.68526 31127.898 31127.898 1732.6811 1732.6811 19000 -13479.385 -13479.385 -13561.703 -13561.703 318.57664 318.57664 31164.93 31164.93 -1273.0359 -1273.0359 Loop time of 8.09027 on 1 procs for 1000 steps with 2000 atoms Performance: 10.679 ns/day, 2.247 hours/ns, 123.605 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7749 | 7.7749 | 7.7749 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.225 | 0.225 | 0.225 | 0.0 | 2.78 Other | | 0.05037 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118720 ave 118720 max 118720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118720 Ave neighs/atom = 59.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933564904529, Press = 0.739735977395811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13479.385 -13479.385 -13561.703 -13561.703 318.57664 318.57664 31164.93 31164.93 -1273.0359 -1273.0359 20000 -13484.264 -13484.264 -13563.846 -13563.846 307.98912 307.98912 31137.494 31137.494 1836.6858 1836.6858 Loop time of 7.09883 on 1 procs for 1000 steps with 2000 atoms Performance: 12.171 ns/day, 1.972 hours/ns, 140.868 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7683 | 6.7683 | 6.7683 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24535 | 0.24535 | 0.24535 | 0.0 | 3.46 Other | | 0.02561 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118508 ave 118508 max 118508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118508 Ave neighs/atom = 59.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870307565413, Press = 1.26554388182284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13484.264 -13484.264 -13563.846 -13563.846 307.98912 307.98912 31137.494 31137.494 1836.6858 1836.6858 21000 -13478.446 -13478.446 -13559.055 -13559.055 311.96424 311.96424 31138.509 31138.509 483.51039 483.51039 Loop time of 7.66822 on 1 procs for 1000 steps with 2000 atoms Performance: 11.267 ns/day, 2.130 hours/ns, 130.408 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3339 | 7.3339 | 7.3339 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059558 | 0.059558 | 0.059558 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20439 | 0.20439 | 0.20439 | 0.0 | 2.67 Other | | 0.0704 | | | 0.92 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118570 ave 118570 max 118570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118570 Ave neighs/atom = 59.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738250475203, Press = 1.5354030632194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13478.446 -13478.446 -13559.055 -13559.055 311.96424 311.96424 31138.509 31138.509 483.51039 483.51039 22000 -13479.718 -13479.718 -13561.025 -13561.025 314.66788 314.66788 31140.985 31140.985 730.3058 730.3058 Loop time of 8.10403 on 1 procs for 1000 steps with 2000 atoms Performance: 10.661 ns/day, 2.251 hours/ns, 123.395 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6996 | 7.6996 | 7.6996 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059851 | 0.059851 | 0.059851 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33435 | 0.33435 | 0.33435 | 0.0 | 4.13 Other | | 0.01021 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118752 ave 118752 max 118752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118752 Ave neighs/atom = 59.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.634885191069, Press = 2.10416523314286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13479.718 -13479.718 -13561.025 -13561.025 314.66788 314.66788 31140.985 31140.985 730.3058 730.3058 23000 -13477.368 -13477.368 -13559.524 -13559.524 317.95104 317.95104 31165.947 31165.947 -2696.3934 -2696.3934 Loop time of 7.91883 on 1 procs for 1000 steps with 2000 atoms Performance: 10.911 ns/day, 2.200 hours/ns, 126.281 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6234 | 7.6234 | 7.6234 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24516 | 0.24516 | 0.24516 | 0.0 | 3.10 Other | | 0.01036 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118584 ave 118584 max 118584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118584 Ave neighs/atom = 59.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.574974039373, Press = 3.75404229285299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13477.368 -13477.368 -13559.524 -13559.524 317.95104 317.95104 31165.947 31165.947 -2696.3934 -2696.3934 24000 -13480.46 -13480.46 -13559.466 -13559.466 305.76159 305.76159 31134.597 31134.597 1038.2997 1038.2997 Loop time of 7.89192 on 1 procs for 1000 steps with 2000 atoms Performance: 10.948 ns/day, 2.192 hours/ns, 126.712 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6166 | 7.6166 | 7.6166 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20531 | 0.20531 | 0.20531 | 0.0 | 2.60 Other | | 0.03023 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118576 ave 118576 max 118576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118576 Ave neighs/atom = 59.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.6374768767, Press = -3.93668258166897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13480.46 -13480.46 -13559.466 -13559.466 305.76159 305.76159 31134.597 31134.597 1038.2997 1038.2997 25000 -13478.66 -13478.66 -13560.064 -13560.064 315.04207 315.04207 31143.973 31143.973 -64.155649 -64.155649 Loop time of 7.77006 on 1 procs for 1000 steps with 2000 atoms Performance: 11.120 ns/day, 2.158 hours/ns, 128.699 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5157 | 7.5157 | 7.5157 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19445 | 0.19445 | 0.19445 | 0.0 | 2.50 Other | | 0.04026 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821444408592, Press = 2.28656318269864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13478.66 -13478.66 -13560.064 -13560.064 315.04207 315.04207 31143.973 31143.973 -64.155649 -64.155649 26000 -13480.507 -13480.507 -13561.204 -13561.204 312.30576 312.30576 31148.34 31148.34 -364.33441 -364.33441 Loop time of 7.17548 on 1 procs for 1000 steps with 2000 atoms Performance: 12.041 ns/day, 1.993 hours/ns, 139.364 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9419 | 6.9419 | 6.9419 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079224 | 0.079224 | 0.079224 | 0.0 | 1.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 2.01 Other | | 0.01048 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118604 ave 118604 max 118604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118604 Ave neighs/atom = 59.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896389772128, Press = -2.14889576054244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13480.507 -13480.507 -13561.204 -13561.204 312.30576 312.30576 31148.34 31148.34 -364.33441 -364.33441 27000 -13478.936 -13478.936 -13561.426 -13561.426 319.24274 319.24274 31127.343 31127.343 2346.3696 2346.3696 Loop time of 7.33894 on 1 procs for 1000 steps with 2000 atoms Performance: 11.773 ns/day, 2.039 hours/ns, 136.260 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0542 | 7.0542 | 7.0542 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079755 | 0.079755 | 0.079755 | 0.0 | 1.09 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17478 | 0.17478 | 0.17478 | 0.0 | 2.38 Other | | 0.03019 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118584 ave 118584 max 118584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118584 Ave neighs/atom = 59.292 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.972213974002, Press = 1.13601720919345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13478.936 -13478.936 -13561.426 -13561.426 319.24274 319.24274 31127.343 31127.343 2346.3696 2346.3696 28000 -13483.105 -13483.105 -13561.637 -13561.637 303.92803 303.92803 31182.483 31182.483 -3394.9577 -3394.9577 Loop time of 7.33845 on 1 procs for 1000 steps with 2000 atoms Performance: 11.774 ns/day, 2.038 hours/ns, 136.268 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.072 | 7.072 | 7.072 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23683 | 0.23683 | 0.23683 | 0.0 | 3.23 Other | | 0.01018 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118680 ave 118680 max 118680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118680 Ave neighs/atom = 59.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91314340668, Press = -0.424389745063283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13483.105 -13483.105 -13561.637 -13561.637 303.92803 303.92803 31182.483 31182.483 -3394.9577 -3394.9577 29000 -13478.266 -13478.266 -13560.298 -13560.298 317.47314 317.47314 31161.682 31161.682 -1143.5081 -1143.5081 Loop time of 8.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 10.640 ns/day, 2.256 hours/ns, 123.150 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8112 | 7.8112 | 7.8112 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039592 | 0.039592 | 0.039592 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21919 | 0.21919 | 0.21919 | 0.0 | 2.70 Other | | 0.05019 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118530 ave 118530 max 118530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118530 Ave neighs/atom = 59.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893298604681, Press = -1.96887739527587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13478.266 -13478.266 -13560.298 -13560.298 317.47314 317.47314 31161.682 31161.682 -1143.5081 -1143.5081 30000 -13481.7 -13481.7 -13561.593 -13561.593 309.19525 309.19525 31141.257 31141.257 280.88364 280.88364 Loop time of 6.73686 on 1 procs for 1000 steps with 2000 atoms Performance: 12.825 ns/day, 1.871 hours/ns, 148.437 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4284 | 6.4284 | 6.4284 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019359 | 0.019359 | 0.019359 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27877 | 0.27877 | 0.27877 | 0.0 | 4.14 Other | | 0.01031 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118586 ave 118586 max 118586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118586 Ave neighs/atom = 59.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869960225595, Press = -0.587479250226516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13481.7 -13481.7 -13561.593 -13561.593 309.19525 309.19525 31141.257 31141.257 280.88364 280.88364 31000 -13480.805 -13480.805 -13560.286 -13560.286 307.60117 307.60117 31128.574 31128.574 1937.5346 1937.5346 Loop time of 7.31983 on 1 procs for 1000 steps with 2000 atoms Performance: 11.804 ns/day, 2.033 hours/ns, 136.615 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0211 | 7.0211 | 7.0211 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18879 | 0.18879 | 0.18879 | 0.0 | 2.58 Other | | 0.05035 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118588 ave 118588 max 118588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118588 Ave neighs/atom = 59.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864882478618, Press = 0.207604601171794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13480.805 -13480.805 -13560.286 -13560.286 307.60117 307.60117 31128.574 31128.574 1937.5346 1937.5346 32000 -13481.248 -13481.248 -13558.873 -13558.873 300.41977 300.41977 31136.375 31136.375 831.80957 831.80957 Loop time of 7.54847 on 1 procs for 1000 steps with 2000 atoms Performance: 11.446 ns/day, 2.097 hours/ns, 132.477 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2534 | 7.2534 | 7.2534 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21526 | 0.21526 | 0.21526 | 0.0 | 2.85 Other | | 0.04026 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118682 ave 118682 max 118682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118682 Ave neighs/atom = 59.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749651214914, Press = -2.33830769081685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13481.248 -13481.248 -13558.873 -13558.873 300.41977 300.41977 31136.375 31136.375 831.80957 831.80957 33000 -13479.773 -13479.773 -13560.164 -13560.164 311.12021 311.12021 31164.564 31164.564 -2019.0586 -2019.0586 Loop time of 7.02181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.305 ns/day, 1.951 hours/ns, 142.413 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6978 | 6.6978 | 6.6978 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059521 | 0.059521 | 0.059521 | 0.0 | 0.85 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25431 | 0.25431 | 0.25431 | 0.0 | 3.62 Other | | 0.01013 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118612 ave 118612 max 118612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118612 Ave neighs/atom = 59.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.713556528871, Press = 0.969039468308694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13479.773 -13479.773 -13560.164 -13560.164 311.12021 311.12021 31164.564 31164.564 -2019.0586 -2019.0586 34000 -13477.347 -13477.347 -13559.008 -13559.008 316.03692 316.03692 31129.301 31129.301 1455.7622 1455.7622 Loop time of 6.97791 on 1 procs for 1000 steps with 2000 atoms Performance: 12.382 ns/day, 1.938 hours/ns, 143.309 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7207 | 6.7207 | 6.7207 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20506 | 0.20506 | 0.20506 | 0.0 | 2.94 Other | | 0.01011 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118514 ave 118514 max 118514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118514 Ave neighs/atom = 59.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.678066887261, Press = 1.08461380536877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13477.347 -13477.347 -13559.008 -13559.008 316.03692 316.03692 31129.301 31129.301 1455.7622 1455.7622 35000 -13481.16 -13481.16 -13558.554 -13558.554 299.52177 299.52177 31145.698 31145.698 -517.48196 -517.48196 Loop time of 7.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 11.540 ns/day, 2.080 hours/ns, 133.570 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2325 | 7.2325 | 7.2325 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079431 | 0.079431 | 0.079431 | 0.0 | 1.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 2.20 Other | | 0.01016 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.730427042666, Press = -0.900744331647868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13481.16 -13481.16 -13558.554 -13558.554 299.52177 299.52177 31145.698 31145.698 -517.48196 -517.48196 36000 -13480.226 -13480.226 -13561.007 -13561.007 312.6277 312.6277 31141.819 31141.819 636.78342 636.78342 Loop time of 7.43183 on 1 procs for 1000 steps with 2000 atoms Performance: 11.626 ns/day, 2.064 hours/ns, 134.556 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1281 | 7.1281 | 7.1281 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 1.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 2.61 Other | | 0.03022 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118592 ave 118592 max 118592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118592 Ave neighs/atom = 59.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832635167724, Press = 1.97547749567274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13480.226 -13480.226 -13561.007 -13561.007 312.6277 312.6277 31141.819 31141.819 636.78342 636.78342 37000 -13477.184 -13477.184 -13560.703 -13560.703 323.22678 323.22678 31131.321 31131.321 1763.8533 1763.8533 Loop time of 7.40397 on 1 procs for 1000 steps with 2000 atoms Performance: 11.669 ns/day, 2.057 hours/ns, 135.063 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1478 | 7.1478 | 7.1478 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.206 | 0.206 | 0.206 | 0.0 | 2.78 Other | | 0.03032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118638 ave 118638 max 118638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118638 Ave neighs/atom = 59.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.858313474871, Press = -2.5079452899217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13477.184 -13477.184 -13560.703 -13560.703 323.22678 323.22678 31131.321 31131.321 1763.8533 1763.8533 38000 -13482.331 -13482.331 -13561.897 -13561.897 307.92681 307.92681 31136.763 31136.763 924.66107 924.66107 Loop time of 6.85736 on 1 procs for 1000 steps with 2000 atoms Performance: 12.600 ns/day, 1.905 hours/ns, 145.829 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6835 | 6.6835 | 6.6835 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14398 | 0.14398 | 0.14398 | 0.0 | 2.10 Other | | 0.0104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861312790233, Press = 1.95352408579131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13482.331 -13482.331 -13561.897 -13561.897 307.92681 307.92681 31136.763 31136.763 924.66107 924.66107 39000 -13477.538 -13477.538 -13559.592 -13559.592 317.55502 317.55502 31172.639 31172.639 -2634.0799 -2634.0799 Loop time of 7.22078 on 1 procs for 1000 steps with 2000 atoms Performance: 11.965 ns/day, 2.006 hours/ns, 138.489 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.867 | 6.867 | 6.867 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26426 | 0.26426 | 0.26426 | 0.0 | 3.66 Other | | 0.05015 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118744 ave 118744 max 118744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118744 Ave neighs/atom = 59.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819842176188, Press = 0.505059195063684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13477.538 -13477.538 -13559.592 -13559.592 317.55502 317.55502 31172.639 31172.639 -2634.0799 -2634.0799 40000 -13481.81 -13481.81 -13563.412 -13563.412 315.80706 315.80706 31135.155 31135.155 1554.0716 1554.0716 Loop time of 7.09517 on 1 procs for 1000 steps with 2000 atoms Performance: 12.177 ns/day, 1.971 hours/ns, 140.941 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7812 | 6.7812 | 6.7812 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.56 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.24412 | 0.24412 | 0.24412 | 0.0 | 3.44 Other | | 0.03026 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118574 ave 118574 max 118574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118574 Ave neighs/atom = 59.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79930352581, Press = -0.656732009243654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13481.81 -13481.81 -13563.412 -13563.412 315.80706 315.80706 31135.155 31135.155 1554.0716 1554.0716 41000 -13480.793 -13480.793 -13561.966 -13561.966 314.15015 314.15015 31130.652 31130.652 1958.2485 1958.2485 Loop time of 7.05098 on 1 procs for 1000 steps with 2000 atoms Performance: 12.254 ns/day, 1.959 hours/ns, 141.824 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7952 | 6.7952 | 6.7952 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059796 | 0.059796 | 0.059796 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18555 | 0.18555 | 0.18555 | 0.0 | 2.63 Other | | 0.01044 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118608 ave 118608 max 118608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118608 Ave neighs/atom = 59.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781901525994, Press = 0.272785963531584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13480.793 -13480.793 -13561.966 -13561.966 314.15015 314.15015 31130.652 31130.652 1958.2485 1958.2485 42000 -13480.488 -13480.488 -13560.773 -13560.773 310.71325 310.71325 31153.91 31153.91 -293.80023 -293.80023 Loop time of 7.54191 on 1 procs for 1000 steps with 2000 atoms Performance: 11.456 ns/day, 2.095 hours/ns, 132.592 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2067 | 7.2067 | 7.2067 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069303 | 0.069303 | 0.069303 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25572 | 0.25572 | 0.25572 | 0.0 | 3.39 Other | | 0.01018 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118622 ave 118622 max 118622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118622 Ave neighs/atom = 59.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710474754739, Press = 0.687426941150875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13480.488 -13480.488 -13560.773 -13560.773 310.71325 310.71325 31153.91 31153.91 -293.80023 -293.80023 43000 -13481.884 -13481.884 -13562.753 -13562.753 312.97124 312.97124 31124.477 31124.477 2654.3527 2654.3527 Loop time of 7.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 12.023 ns/day, 1.996 hours/ns, 139.156 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9012 | 6.9012 | 6.9012 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059713 | 0.059713 | 0.059713 | 0.0 | 0.83 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19512 | 0.19512 | 0.19512 | 0.0 | 2.72 Other | | 0.03016 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118648 ave 118648 max 118648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118648 Ave neighs/atom = 59.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708487011499, Press = -0.600127148729482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13481.884 -13481.884 -13562.753 -13562.753 312.97124 312.97124 31124.477 31124.477 2654.3527 2654.3527 44000 -13480.338 -13480.338 -13561.873 -13561.873 315.55091 315.55091 31175.911 31175.911 -2678.0405 -2678.0405 Loop time of 6.9628 on 1 procs for 1000 steps with 2000 atoms Performance: 12.409 ns/day, 1.934 hours/ns, 143.620 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6564 | 6.6564 | 6.6564 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069936 | 0.069936 | 0.069936 | 0.0 | 1.00 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.22601 | 0.22601 | 0.22601 | 0.0 | 3.25 Other | | 0.01037 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118710 ave 118710 max 118710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118710 Ave neighs/atom = 59.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.720958576131, Press = 1.53607016937739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13480.338 -13480.338 -13561.873 -13561.873 315.55091 315.55091 31175.911 31175.911 -2678.0405 -2678.0405 45000 -13480.501 -13480.501 -13561.876 -13561.876 314.92862 314.92862 31144.669 31144.669 162.70731 162.70731 Loop time of 7.13868 on 1 procs for 1000 steps with 2000 atoms Performance: 12.103 ns/day, 1.983 hours/ns, 140.082 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8043 | 6.8043 | 6.8043 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039459 | 0.039459 | 0.039459 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28469 | 0.28469 | 0.28469 | 0.0 | 3.99 Other | | 0.0102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118454 ave 118454 max 118454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118454 Ave neighs/atom = 59.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.655467085659, Press = -0.783029892708597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13480.501 -13480.501 -13561.876 -13561.876 314.92862 314.92862 31144.669 31144.669 162.70731 162.70731 46000 -13482.467 -13482.467 -13562.994 -13562.994 311.64931 311.64931 31143.509 31143.509 135.18335 135.18335 Loop time of 7.39948 on 1 procs for 1000 steps with 2000 atoms Performance: 11.676 ns/day, 2.055 hours/ns, 135.145 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0829 | 7.0829 | 7.0829 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080498 | 0.080498 | 0.080498 | 0.0 | 1.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20589 | 0.20589 | 0.20589 | 0.0 | 2.78 Other | | 0.03019 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118652 ave 118652 max 118652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118652 Ave neighs/atom = 59.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647218733266, Press = -0.178986840083132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13482.467 -13482.467 -13562.994 -13562.994 311.64931 311.64931 31143.509 31143.509 135.18335 135.18335 47000 -13477.492 -13477.492 -13560.006 -13560.006 319.34069 319.34069 31154.738 31154.738 -706.35518 -706.35518 Loop time of 6.97366 on 1 procs for 1000 steps with 2000 atoms Performance: 12.389 ns/day, 1.937 hours/ns, 143.397 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7182 | 6.7182 | 6.7182 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059588 | 0.059588 | 0.059588 | 0.0 | 0.85 Output | 0.020049 | 0.020049 | 0.020049 | 0.0 | 0.29 Modify | 0.16531 | 0.16531 | 0.16531 | 0.0 | 2.37 Other | | 0.01048 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612528389242, Press = 1.62978751092062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13477.492 -13477.492 -13560.006 -13560.006 319.34069 319.34069 31154.738 31154.738 -706.35518 -706.35518 48000 -13478.951 -13478.951 -13560.314 -13560.314 314.88216 314.88216 31131.516 31131.516 1545.9085 1545.9085 Loop time of 6.86454 on 1 procs for 1000 steps with 2000 atoms Performance: 12.586 ns/day, 1.907 hours/ns, 145.676 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6102 | 6.6102 | 6.6102 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059491 | 0.059491 | 0.059491 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18463 | 0.18463 | 0.18463 | 0.0 | 2.69 Other | | 0.01014 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118552 ave 118552 max 118552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118552 Ave neighs/atom = 59.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.646205451788, Press = 0.791005911854051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13478.951 -13478.951 -13560.314 -13560.314 314.88216 314.88216 31131.516 31131.516 1545.9085 1545.9085 49000 -13477.674 -13477.674 -13560.066 -13560.066 318.86455 318.86455 31147.821 31147.821 -545.98557 -545.98557 Loop time of 5.75468 on 1 procs for 1000 steps with 2000 atoms Performance: 15.014 ns/day, 1.599 hours/ns, 173.772 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4798 | 5.4798 | 5.4798 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019706 | 0.019706 | 0.019706 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24508 | 0.24508 | 0.24508 | 0.0 | 4.26 Other | | 0.01007 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118690 ave 118690 max 118690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118690 Ave neighs/atom = 59.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.703701043594, Press = -0.885992775342939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13477.674 -13477.674 -13560.066 -13560.066 318.86455 318.86455 31147.821 31147.821 -545.98557 -545.98557 50000 -13485.096 -13485.096 -13562.999 -13562.999 301.49449 301.49449 31152.043 31152.043 -213.7558 -213.7558 Loop time of 6.84651 on 1 procs for 1000 steps with 2000 atoms Performance: 12.620 ns/day, 1.902 hours/ns, 146.060 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6522 | 6.6522 | 6.6522 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059174 | 0.059174 | 0.059174 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 1.83 Other | | 0.01013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118616 ave 118616 max 118616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118616 Ave neighs/atom = 59.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.656065672113, Press = -0.034346061522121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13485.096 -13485.096 -13562.999 -13562.999 301.49449 301.49449 31152.043 31152.043 -213.7558 -213.7558 51000 -13478.928 -13478.928 -13559.985 -13559.985 313.69848 313.69848 31157.171 31157.171 -1276.5008 -1276.5008 Loop time of 6.76593 on 1 procs for 1000 steps with 2000 atoms Performance: 12.770 ns/day, 1.879 hours/ns, 147.799 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5302 | 6.5302 | 6.5302 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019389 | 0.019389 | 0.019389 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18617 | 0.18617 | 0.18617 | 0.0 | 2.75 Other | | 0.03013 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118610 ave 118610 max 118610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118610 Ave neighs/atom = 59.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.648539438376, Press = -0.432314056615517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13478.928 -13478.928 -13559.985 -13559.985 313.69848 313.69848 31157.171 31157.171 -1276.5008 -1276.5008 52000 -13480.242 -13480.242 -13561.233 -13561.233 313.44327 313.44327 31108.729 31108.729 4452.9756 4452.9756 Loop time of 6.88181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.555 ns/day, 1.912 hours/ns, 145.311 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6283 | 6.6283 | 6.6283 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07931 | 0.07931 | 0.07931 | 0.0 | 1.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14401 | 0.14401 | 0.14401 | 0.0 | 2.09 Other | | 0.03015 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118552 ave 118552 max 118552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118552 Ave neighs/atom = 59.276 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.621643867563, Press = -0.527169653824091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13480.242 -13480.242 -13561.233 -13561.233 313.44327 313.44327 31108.729 31108.729 4452.9756 4452.9756 53000 -13478.131 -13478.131 -13560.598 -13560.598 319.15649 319.15649 31157.725 31157.725 -1670.0512 -1670.0512 Loop time of 6.7903 on 1 procs for 1000 steps with 2000 atoms Performance: 12.724 ns/day, 1.886 hours/ns, 147.269 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5354 | 6.5354 | 6.5354 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039562 | 0.039562 | 0.039562 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18507 | 0.18507 | 0.18507 | 0.0 | 2.73 Other | | 0.03027 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118814 ave 118814 max 118814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118814 Ave neighs/atom = 59.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.608699821735, Press = 0.39368664778487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13478.131 -13478.131 -13560.598 -13560.598 319.15649 319.15649 31157.725 31157.725 -1670.0512 -1670.0512 54000 -13480.644 -13480.644 -13561.679 -13561.679 313.6127 313.6127 31133.473 31133.473 1267.5494 1267.5494 Loop time of 6.94487 on 1 procs for 1000 steps with 2000 atoms Performance: 12.441 ns/day, 1.929 hours/ns, 143.991 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6905 | 6.6905 | 6.6905 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059312 | 0.059312 | 0.059312 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18483 | 0.18483 | 0.18483 | 0.0 | 2.66 Other | | 0.01019 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118602 ave 118602 max 118602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118602 Ave neighs/atom = 59.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.627230795142, Press = -0.535356820409038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13480.644 -13480.644 -13561.679 -13561.679 313.6127 313.6127 31133.473 31133.473 1267.5494 1267.5494 55000 -13477.949 -13477.949 -13560.013 -13560.013 317.59743 317.59743 31156.265 31156.265 -1172.5533 -1172.5533 Loop time of 7.18269 on 1 procs for 1000 steps with 2000 atoms Performance: 12.029 ns/day, 1.995 hours/ns, 139.224 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8848 | 6.8848 | 6.8848 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039716 | 0.039716 | 0.039716 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20718 | 0.20718 | 0.20718 | 0.0 | 2.88 Other | | 0.05095 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118694 ave 118694 max 118694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118694 Ave neighs/atom = 59.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.645784133252, Press = -0.605690296314947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13477.949 -13477.949 -13560.013 -13560.013 317.59743 317.59743 31156.265 31156.265 -1172.5533 -1172.5533 56000 -13481.31 -13481.31 -13560.363 -13560.363 305.94627 305.94627 31127.163 31127.163 2344.7394 2344.7394 Loop time of 6.93608 on 1 procs for 1000 steps with 2000 atoms Performance: 12.457 ns/day, 1.927 hours/ns, 144.174 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7306 | 6.7306 | 6.7306 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 2.25 Other | | 0.03037 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088 ave 3088 max 3088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118618 ave 118618 max 118618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118618 Ave neighs/atom = 59.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722429301568, Press = -0.461193113379749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13481.31 -13481.31 -13560.363 -13560.363 305.94627 305.94627 31127.163 31127.163 2344.7394 2344.7394 57000 -13480.167 -13480.167 -13558.015 -13558.015 301.27784 301.27784 31148.701 31148.701 -761.16642 -761.16642 Loop time of 6.90491 on 1 procs for 1000 steps with 2000 atoms Performance: 12.513 ns/day, 1.918 hours/ns, 144.824 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6906 | 6.6906 | 6.6906 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16486 | 0.16486 | 0.16486 | 0.0 | 2.39 Other | | 0.01009 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118752 ave 118752 max 118752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118752 Ave neighs/atom = 59.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732919161344, Press = 0.561259966050019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13480.167 -13480.167 -13558.015 -13558.015 301.27784 301.27784 31148.701 31148.701 -761.16642 -761.16642 58000 -13480.266 -13480.266 -13559.496 -13559.496 306.62516 306.62516 31153.982 31153.982 -1111.8386 -1111.8386 Loop time of 6.54545 on 1 procs for 1000 steps with 2000 atoms Performance: 13.200 ns/day, 1.818 hours/ns, 152.778 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3916 | 6.3916 | 6.3916 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1043 | 0.1043 | 0.1043 | 0.0 | 1.59 Other | | 0.01018 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118664 ave 118664 max 118664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118664 Ave neighs/atom = 59.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.681819178521, Press = -0.851621640483026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13480.266 -13480.266 -13559.496 -13559.496 306.62516 306.62516 31153.982 31153.982 -1111.8386 -1111.8386 59000 -13479.346 -13479.346 -13560.555 -13560.555 314.28727 314.28727 31141.548 31141.548 622.56046 622.56046 Loop time of 6.86057 on 1 procs for 1000 steps with 2000 atoms Performance: 12.594 ns/day, 1.906 hours/ns, 145.760 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6763 | 6.6763 | 6.6763 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079493 | 0.079493 | 0.079493 | 0.0 | 1.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.094645 | 0.094645 | 0.094645 | 0.0 | 1.38 Other | | 0.01015 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118666 ave 118666 max 118666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118666 Ave neighs/atom = 59.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.699378964465, Press = 0.627184276072558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13479.346 -13479.346 -13560.555 -13560.555 314.28727 314.28727 31141.548 31141.548 622.56046 622.56046 60000 -13481.649 -13481.649 -13562.138 -13562.138 311.50104 311.50104 31152.416 31152.416 -838.05091 -838.05091 Loop time of 7.22602 on 1 procs for 1000 steps with 2000 atoms Performance: 11.957 ns/day, 2.007 hours/ns, 138.389 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9102 | 6.9102 | 6.9102 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.83 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22595 | 0.22595 | 0.22595 | 0.0 | 3.13 Other | | 0.03022 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118728 ave 118728 max 118728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118728 Ave neighs/atom = 59.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717322523909, Press = -0.0414484882224474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13481.649 -13481.649 -13562.138 -13562.138 311.50104 311.50104 31152.416 31152.416 -838.05091 -838.05091 61000 -13480.582 -13480.582 -13559.14 -13559.14 304.02716 304.02716 31121.765 31121.765 2521.2428 2521.2428 Loop time of 6.99439 on 1 procs for 1000 steps with 2000 atoms Performance: 12.353 ns/day, 1.943 hours/ns, 142.972 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6597 | 6.6597 | 6.6597 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039192 | 0.039192 | 0.039192 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28527 | 0.28527 | 0.28527 | 0.0 | 4.08 Other | | 0.01016 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118678 ave 118678 max 118678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118678 Ave neighs/atom = 59.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746219221033, Press = -0.163104493559864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13480.582 -13480.582 -13559.14 -13559.14 304.02716 304.02716 31121.765 31121.765 2521.2428 2521.2428 62000 -13477.41 -13477.41 -13560.536 -13560.536 321.70559 321.70559 31157.358 31157.358 -1065.531 -1065.531 Loop time of 6.70912 on 1 procs for 1000 steps with 2000 atoms Performance: 12.878 ns/day, 1.864 hours/ns, 149.051 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3685 | 6.3685 | 6.3685 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069448 | 0.069448 | 0.069448 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.241 | 0.241 | 0.241 | 0.0 | 3.59 Other | | 0.03019 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118776 ave 118776 max 118776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118776 Ave neighs/atom = 59.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757395320441, Press = 0.589016890743837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13477.41 -13477.41 -13560.536 -13560.536 321.70559 321.70559 31157.358 31157.358 -1065.531 -1065.531 63000 -13479.315 -13479.315 -13559.393 -13559.393 309.91264 309.91264 31118.809 31118.809 2810.3903 2810.3903 Loop time of 6.33657 on 1 procs for 1000 steps with 2000 atoms Performance: 13.635 ns/day, 1.760 hours/ns, 157.814 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0621 | 6.0621 | 6.0621 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059515 | 0.059515 | 0.059515 | 0.0 | 0.94 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20469 | 0.20469 | 0.20469 | 0.0 | 3.23 Other | | 0.01021 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093 ave 3093 max 3093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118580 ave 118580 max 118580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118580 Ave neighs/atom = 59.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786171327087, Press = -0.126871133699799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13479.315 -13479.315 -13559.393 -13559.393 309.91264 309.91264 31118.809 31118.809 2810.3903 2810.3903 64000 -13480.28 -13480.28 -13559.044 -13559.044 304.82457 304.82457 31123.277 31123.277 1877.044 1877.044 Loop time of 5.82258 on 1 procs for 1000 steps with 2000 atoms Performance: 14.839 ns/day, 1.617 hours/ns, 171.745 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.629 | 5.629 | 5.629 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059424 | 0.059424 | 0.059424 | 0.0 | 1.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12415 | 0.12415 | 0.12415 | 0.0 | 2.13 Other | | 0.009986 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118728 ave 118728 max 118728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118728 Ave neighs/atom = 59.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844707240713, Press = 0.805443849769952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13480.28 -13480.28 -13559.044 -13559.044 304.82457 304.82457 31123.277 31123.277 1877.044 1877.044 65000 -13477.917 -13477.917 -13559.404 -13559.404 315.36551 315.36551 31128.771 31128.771 1578.9428 1578.9428 Loop time of 6.54187 on 1 procs for 1000 steps with 2000 atoms Performance: 13.207 ns/day, 1.817 hours/ns, 152.861 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2777 | 6.2777 | 6.2777 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19468 | 0.19468 | 0.19468 | 0.0 | 2.98 Other | | 0.03011 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118702 ave 118702 max 118702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118702 Ave neighs/atom = 59.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850428310796, Press = 0.116751095421539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13477.917 -13477.917 -13559.404 -13559.404 315.36551 315.36551 31128.771 31128.771 1578.9428 1578.9428 66000 -13480.118 -13480.118 -13561.238 -13561.238 313.9449 313.9449 31141.836 31141.836 812.04085 812.04085 Loop time of 6.38155 on 1 procs for 1000 steps with 2000 atoms Performance: 13.539 ns/day, 1.773 hours/ns, 156.702 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0785 | 6.0785 | 6.0785 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049266 | 0.049266 | 0.049266 | 0.0 | 0.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24385 | 0.24385 | 0.24385 | 0.0 | 3.82 Other | | 0.009886 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118770 ave 118770 max 118770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118770 Ave neighs/atom = 59.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821019612208, Press = 0.834160672694009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13480.118 -13480.118 -13561.238 -13561.238 313.9449 313.9449 31141.836 31141.836 812.04085 812.04085 67000 -13479.435 -13479.435 -13561.976 -13561.976 319.44156 319.44156 31155.986 31155.986 -678.13925 -678.13925 Loop time of 6.42603 on 1 procs for 1000 steps with 2000 atoms Performance: 13.445 ns/day, 1.785 hours/ns, 155.617 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.092 | 6.092 | 6.092 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059339 | 0.059339 | 0.059339 | 0.0 | 0.92 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22451 | 0.22451 | 0.22451 | 0.0 | 3.49 Other | | 0.05016 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79925177959, Press = -0.72719902332652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13479.435 -13479.435 -13561.976 -13561.976 319.44156 319.44156 31155.986 31155.986 -678.13925 -678.13925 68000 -13476.022 -13476.022 -13559.053 -13559.053 321.33923 321.33923 31110.89 31110.89 2932.9489 2932.9489 Loop time of 6.36982 on 1 procs for 1000 steps with 2000 atoms Performance: 13.564 ns/day, 1.769 hours/ns, 156.990 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1457 | 6.1457 | 6.1457 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14469 | 0.14469 | 0.14469 | 0.0 | 2.27 Other | | 0.01007 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118620 ave 118620 max 118620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118620 Ave neighs/atom = 59.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805897395343, Press = -0.88316844126395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13476.022 -13476.022 -13559.053 -13559.053 321.33923 321.33923 31110.89 31110.89 2932.9489 2932.9489 69000 -13481.043 -13481.043 -13561.538 -13561.538 311.52671 311.52671 31175.883 31175.883 -2560.4138 -2560.4138 Loop time of 6.36641 on 1 procs for 1000 steps with 2000 atoms Performance: 13.571 ns/day, 1.768 hours/ns, 157.074 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1221 | 6.1221 | 6.1221 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039439 | 0.039439 | 0.039439 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 2.74 Other | | 0.03025 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118816 ave 118816 max 118816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118816 Ave neighs/atom = 59.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845024524364, Press = 0.15065389132865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13481.043 -13481.043 -13561.538 -13561.538 311.52671 311.52671 31175.883 31175.883 -2560.4138 -2560.4138 70000 -13477.368 -13477.368 -13559.882 -13559.882 319.33926 319.33926 31130.848 31130.848 1201.558 1201.558 Loop time of 6.32395 on 1 procs for 1000 steps with 2000 atoms Performance: 13.662 ns/day, 1.757 hours/ns, 158.129 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9886 | 5.9886 | 5.9886 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079597 | 0.079597 | 0.079597 | 0.0 | 1.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2254 | 0.2254 | 0.2254 | 0.0 | 3.56 Other | | 0.03028 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118530 ave 118530 max 118530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118530 Ave neighs/atom = 59.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851511858494, Press = -0.578639983077312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13477.368 -13477.368 -13559.882 -13559.882 319.33926 319.33926 31130.848 31130.848 1201.558 1201.558 71000 -13480.313 -13480.313 -13561.184 -13561.184 312.9766 312.9766 31172.724 31172.724 -2696.4925 -2696.4925 Loop time of 6.16285 on 1 procs for 1000 steps with 2000 atoms Performance: 14.019 ns/day, 1.712 hours/ns, 162.263 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9688 | 5.9688 | 5.9688 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 0.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.16496 | 0.16496 | 0.16496 | 0.0 | 2.68 Other | | 0.009929 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118664 ave 118664 max 118664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118664 Ave neighs/atom = 59.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890449986822, Press = 0.152990185952622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13480.313 -13480.313 -13561.184 -13561.184 312.9766 312.9766 31172.724 31172.724 -2696.4925 -2696.4925 72000 -13480.698 -13480.698 -13561.464 -13561.464 312.57364 312.57364 31140.358 31140.358 869.79971 869.79971 Loop time of 5.91629 on 1 procs for 1000 steps with 2000 atoms Performance: 14.604 ns/day, 1.643 hours/ns, 169.025 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6105 | 5.6105 | 5.6105 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25675 | 0.25675 | 0.25675 | 0.0 | 4.34 Other | | 0.009967 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118454 ave 118454 max 118454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118454 Ave neighs/atom = 59.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864081158381, Press = -1.32192874655672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13480.698 -13480.698 -13561.464 -13561.464 312.57364 312.57364 31140.358 31140.358 869.79971 869.79971 73000 -13483.297 -13483.297 -13563.19 -13563.19 309.19448 309.19448 31129.026 31129.026 2435.0504 2435.0504 Loop time of 5.9534 on 1 procs for 1000 steps with 2000 atoms Performance: 14.513 ns/day, 1.654 hours/ns, 167.971 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7598 | 5.7598 | 5.7598 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14427 | 0.14427 | 0.14427 | 0.0 | 2.42 Other | | 0.03009 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118712 ave 118712 max 118712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118712 Ave neighs/atom = 59.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853423560341, Press = 0.532329318347591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13483.297 -13483.297 -13563.19 -13563.19 309.19448 309.19448 31129.026 31129.026 2435.0504 2435.0504 74000 -13478.062 -13478.062 -13560.324 -13560.324 318.35943 318.35943 31165.78 31165.78 -1742.2163 -1742.2163 Loop time of 5.93382 on 1 procs for 1000 steps with 2000 atoms Performance: 14.561 ns/day, 1.648 hours/ns, 168.526 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6598 | 5.6598 | 5.6598 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079721 | 0.079721 | 0.079721 | 0.0 | 1.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18433 | 0.18433 | 0.18433 | 0.0 | 3.11 Other | | 0.009939 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118664 ave 118664 max 118664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118664 Ave neighs/atom = 59.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81807499157, Press = 0.395260266036948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13478.062 -13478.062 -13560.324 -13560.324 318.35943 318.35943 31165.78 31165.78 -1742.2163 -1742.2163 75000 -13479.444 -13479.444 -13557.976 -13557.976 303.9234 303.9234 31123.969 31123.969 1777.9876 1777.9876 Loop time of 5.95496 on 1 procs for 1000 steps with 2000 atoms Performance: 14.509 ns/day, 1.654 hours/ns, 167.927 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7006 | 5.7006 | 5.7006 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059322 | 0.059322 | 0.059322 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18486 | 0.18486 | 0.18486 | 0.0 | 3.10 Other | | 0.01014 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118536 ave 118536 max 118536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118536 Ave neighs/atom = 59.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817635767429, Press = 0.429418055596443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13479.444 -13479.444 -13557.976 -13557.976 303.9234 303.9234 31123.969 31123.969 1777.9876 1777.9876 76000 -13480.347 -13480.347 -13559.473 -13559.473 306.22486 306.22486 31153.149 31153.149 -862.53189 -862.53189 Loop time of 5.03985 on 1 procs for 1000 steps with 2000 atoms Performance: 17.143 ns/day, 1.400 hours/ns, 198.419 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9262 | 4.9262 | 4.9262 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084523 | 0.084523 | 0.084523 | 0.0 | 1.68 Other | | 0.009938 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.862947884181, Press = 0.58143402503889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13480.347 -13480.347 -13559.473 -13559.473 306.22486 306.22486 31153.149 31153.149 -862.53189 -862.53189 77000 -13476.568 -13476.568 -13557.823 -13557.823 314.46602 314.46602 31132.281 31132.281 1136.3975 1136.3975 Loop time of 5.96689 on 1 procs for 1000 steps with 2000 atoms Performance: 14.480 ns/day, 1.657 hours/ns, 167.592 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6227 | 5.6227 | 5.6227 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059301 | 0.059301 | 0.059301 | 0.0 | 0.99 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27456 | 0.27456 | 0.27456 | 0.0 | 4.60 Other | | 0.01029 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118602 ave 118602 max 118602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118602 Ave neighs/atom = 59.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892775486012, Press = 0.122194955313349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13476.568 -13476.568 -13557.823 -13557.823 314.46602 314.46602 31132.281 31132.281 1136.3975 1136.3975 78000 -13480.136 -13480.136 -13562.171 -13562.171 317.48166 317.48166 31136.299 31136.299 755.42149 755.42149 Loop time of 4.38009 on 1 procs for 1000 steps with 2000 atoms Performance: 19.726 ns/day, 1.217 hours/ns, 228.306 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2026 | 4.2026 | 4.2026 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 2.85 Other | | 0.03338 | | | 0.76 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118648 ave 118648 max 118648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118648 Ave neighs/atom = 59.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.908998168923, Press = -0.225382566085721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13480.136 -13480.136 -13562.171 -13562.171 317.48166 317.48166 31136.299 31136.299 755.42149 755.42149 79000 -13479.832 -13479.832 -13559.359 -13559.359 307.77668 307.77668 31171.795 31171.795 -2765.9545 -2765.9545 Loop time of 4.64034 on 1 procs for 1000 steps with 2000 atoms Performance: 18.619 ns/day, 1.289 hours/ns, 215.501 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4461 | 4.4461 | 4.4461 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038889 | 0.038889 | 0.038889 | 0.0 | 0.84 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14534 | 0.14534 | 0.14534 | 0.0 | 3.13 Other | | 0.01001 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118620 ave 118620 max 118620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118620 Ave neighs/atom = 59.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911265676031, Press = 0.282545719160621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13479.832 -13479.832 -13559.359 -13559.359 307.77668 307.77668 31171.795 31171.795 -2765.9545 -2765.9545 80000 -13475.736 -13475.736 -13558.042 -13558.042 318.5305 318.5305 31120.047 31120.047 2310.0204 2310.0204 Loop time of 4.52575 on 1 procs for 1000 steps with 2000 atoms Performance: 19.091 ns/day, 1.257 hours/ns, 220.958 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3565 | 4.3565 | 4.3565 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14061 | 0.14061 | 0.14061 | 0.0 | 3.11 Other | | 0.009881 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118514 ave 118514 max 118514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118514 Ave neighs/atom = 59.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934867687257, Press = -0.826878398183456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13475.736 -13475.736 -13558.042 -13558.042 318.5305 318.5305 31120.047 31120.047 2310.0204 2310.0204 81000 -13481.066 -13481.066 -13561.475 -13561.475 311.18825 311.18825 31145.704 31145.704 -146.44808 -146.44808 Loop time of 5.61273 on 1 procs for 1000 steps with 2000 atoms Performance: 15.394 ns/day, 1.559 hours/ns, 178.166 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.418 | 5.418 | 5.418 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1253 | 0.1253 | 0.1253 | 0.0 | 2.23 Other | | 0.02998 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963372896927, Press = 0.223742313479059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13481.066 -13481.066 -13561.475 -13561.475 311.18825 311.18825 31145.704 31145.704 -146.44808 -146.44808 82000 -13472.743 -13472.743 -13555.914 -13555.914 321.87916 321.87916 31145.143 31145.143 -413.48982 -413.48982 Loop time of 5.36801 on 1 procs for 1000 steps with 2000 atoms Performance: 16.095 ns/day, 1.491 hours/ns, 186.289 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1945 | 5.1945 | 5.1945 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079034 | 0.079034 | 0.079034 | 0.0 | 1.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.084477 | 0.084477 | 0.084477 | 0.0 | 1.57 Other | | 0.009933 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118594 ave 118594 max 118594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118594 Ave neighs/atom = 59.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.994742700648, Press = -0.421998092839079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13472.743 -13472.743 -13555.914 -13555.914 321.87916 321.87916 31145.143 31145.143 -413.48982 -413.48982 83000 -13482.166 -13482.166 -13559.95 -13559.95 301.03332 301.03332 31162.472 31162.472 -1444.0757 -1444.0757 Loop time of 5.98438 on 1 procs for 1000 steps with 2000 atoms Performance: 14.438 ns/day, 1.662 hours/ns, 167.102 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7701 | 5.7701 | 5.7701 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 2.76 Other | | 0.01022 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.014228468715, Press = 0.456733410487827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13482.166 -13482.166 -13559.95 -13559.95 301.03332 301.03332 31162.472 31162.472 -1444.0757 -1444.0757 84000 -13477.826 -13477.826 -13560.476 -13560.476 319.86438 319.86438 31153.577 31153.577 -591.50811 -591.50811 Loop time of 4.25495 on 1 procs for 1000 steps with 2000 atoms Performance: 20.306 ns/day, 1.182 hours/ns, 235.021 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0806 | 4.0806 | 4.0806 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 3.42 Other | | 0.01006 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118546 ave 118546 max 118546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118546 Ave neighs/atom = 59.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.973676815626, Press = -0.314580971286169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13477.826 -13477.826 -13560.476 -13560.476 319.86438 319.86438 31153.577 31153.577 -591.50811 -591.50811 85000 -13478.627 -13478.627 -13558.325 -13558.325 308.43914 308.43914 31101.631 31101.631 4617.9738 4617.9738 Loop time of 5.9268 on 1 procs for 1000 steps with 2000 atoms Performance: 14.578 ns/day, 1.646 hours/ns, 168.725 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6705 | 5.6705 | 5.6705 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059213 | 0.059213 | 0.059213 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 2.78 Other | | 0.03199 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118606 ave 118606 max 118606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118606 Ave neighs/atom = 59.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31147.3284352263 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0