# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999861717225*${_u_distance} variable latticeconst_converted equal 3.519999861717225*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999986171723 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00486088 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2028598637 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*${_u_distance}) variable V0_metal equal 43614.2028598637/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2028598637*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2028598637 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.203 43614.203 3964.3112 3964.3112 1000 -17462.094 -17462.094 -17632.465 -17632.465 329.59415 329.59415 44218.106 44218.106 396.45015 396.45015 Loop time of 16.4937 on 1 procs for 1000 steps with 4000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.629 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.9 | 15.9 | 15.9 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098656 | 0.098656 | 0.098656 | 0.0 | 0.60 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.43542 | 0.43542 | 0.43542 | 0.0 | 2.64 Other | | 0.05998 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17462.094 -17462.094 -17632.465 -17632.465 329.59415 329.59415 44218.106 44218.106 396.45015 396.45015 2000 -17476.573 -17476.573 -17637.243 -17637.243 310.82594 310.82594 44224.781 44224.781 -560.66397 -560.66397 Loop time of 20.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.152 ns/day, 5.780 hours/ns, 48.059 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.363 | 20.363 | 20.363 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 0.28 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.36612 | 0.36612 | 0.36612 | 0.0 | 1.76 Other | | 0.0201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531876 ave 531876 max 531876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531876 Ave neighs/atom = 132.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17476.573 -17476.573 -17637.243 -17637.243 310.82594 310.82594 44224.781 44224.781 -560.66397 -560.66397 3000 -17468.751 -17468.751 -17632.718 -17632.718 317.20485 317.20485 44245.286 44245.286 -832.21304 -832.21304 Loop time of 20.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.802 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.429 | 20.429 | 20.429 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098815 | 0.098815 | 0.098815 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35195 | 0.35195 | 0.35195 | 0.0 | 1.68 Other | | 0.03987 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532918 ave 532918 max 532918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532918 Ave neighs/atom = 133.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17468.751 -17468.751 -17632.718 -17632.718 317.20485 317.20485 44245.286 44245.286 -832.21304 -832.21304 4000 -17473.071 -17473.071 -17631.962 -17631.962 307.38631 307.38631 44215.083 44215.083 308.85411 308.85411 Loop time of 20.1917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.525 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.686 | 19.686 | 19.686 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058415 | 0.058415 | 0.058415 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42762 | 0.42762 | 0.42762 | 0.0 | 2.12 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532382 ave 532382 max 532382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532382 Ave neighs/atom = 133.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17473.071 -17473.071 -17631.962 -17631.962 307.38631 307.38631 44215.083 44215.083 308.85411 308.85411 5000 -17473.996 -17473.996 -17633.069 -17633.069 307.73729 307.73729 44225.666 44225.666 -244.54431 -244.54431 Loop time of 20.4725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.687 hours/ns, 48.846 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.015 | 20.015 | 20.015 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33814 | 0.33814 | 0.33814 | 0.0 | 1.65 Other | | 0.08016 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531992 ave 531992 max 531992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531992 Ave neighs/atom = 132.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.547196243765, Press = -98.659189043384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17473.996 -17473.996 -17633.069 -17633.069 307.73729 307.73729 44225.666 44225.666 -244.54431 -244.54431 6000 -17469.04 -17469.04 -17632.702 -17632.702 316.61469 316.61469 44231.756 44231.756 -292.46852 -292.46852 Loop time of 23.4546 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.636 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.912 | 22.912 | 22.912 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059191 | 0.059191 | 0.059191 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40319 | 0.40319 | 0.40319 | 0.0 | 1.72 Other | | 0.08004 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532320 ave 532320 max 532320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532320 Ave neighs/atom = 133.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.584386248573, Press = 24.7950436810935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17469.04 -17469.04 -17632.702 -17632.702 316.61469 316.61469 44231.756 44231.756 -292.46852 -292.46852 7000 -17475.139 -17475.139 -17634.957 -17634.957 309.17809 309.17809 44155.36 44155.36 2406.2407 2406.2407 Loop time of 24.5947 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.659 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.933 | 23.933 | 23.933 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11918 | 0.11918 | 0.11918 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46272 | 0.46272 | 0.46272 | 0.0 | 1.88 Other | | 0.08011 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532310 ave 532310 max 532310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532310 Ave neighs/atom = 133.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970753845004, Press = 13.7110006884836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17475.139 -17475.139 -17634.957 -17634.957 309.17809 309.17809 44155.36 44155.36 2406.2407 2406.2407 8000 -17470.807 -17470.807 -17634.125 -17634.125 315.95149 315.95149 44169.18 44169.18 2030.7689 2030.7689 Loop time of 23.7458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.596 hours/ns, 42.113 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.053 | 23.053 | 23.053 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098998 | 0.098998 | 0.098998 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53335 | 0.53335 | 0.53335 | 0.0 | 2.25 Other | | 0.06001 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532570 ave 532570 max 532570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532570 Ave neighs/atom = 133.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772478579176, Press = -16.0564481982939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17470.807 -17470.807 -17634.125 -17634.125 315.95149 315.95149 44169.18 44169.18 2030.7689 2030.7689 9000 -17470.465 -17470.465 -17631.755 -17631.755 312.02587 312.02587 44244.091 44244.091 -735.86646 -735.86646 Loop time of 23.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.701 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.479 | 23.479 | 23.479 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40209 | 0.40209 | 0.40209 | 0.0 | 1.68 Other | | 0.03979 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532616 ave 532616 max 532616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532616 Ave neighs/atom = 133.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.604714279089, Press = -9.44281401614133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17470.465 -17470.465 -17631.755 -17631.755 312.02587 312.02587 44244.091 44244.091 -735.86646 -735.86646 10000 -17472.686 -17472.686 -17633.306 -17633.306 310.73039 310.73039 44233.827 44233.827 -563.21501 -563.21501 Loop time of 23.8292 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.619 hours/ns, 41.965 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.261 | 23.261 | 23.261 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11927 | 0.11927 | 0.11927 | 0.0 | 0.50 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40945 | 0.40945 | 0.40945 | 0.0 | 1.72 Other | | 0.03974 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532212 ave 532212 max 532212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532212 Ave neighs/atom = 133.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804919620647, Press = -2.03922037667822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.686 -17472.686 -17633.306 -17633.306 310.73039 310.73039 44233.827 44233.827 -563.21501 -563.21501 11000 -17469.225 -17469.225 -17631.556 -17631.556 314.03891 314.03891 44229.712 44229.712 -106.04042 -106.04042 Loop time of 24.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 3.511 ns/day, 6.836 hours/ns, 40.633 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.848 | 23.848 | 23.848 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099135 | 0.099135 | 0.099135 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5932 | 0.5932 | 0.5932 | 0.0 | 2.41 Other | | 0.0701 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532208 ave 532208 max 532208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532208 Ave neighs/atom = 133.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879435378016, Press = 4.9065616906692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17469.225 -17469.225 -17631.556 -17631.556 314.03891 314.03891 44229.712 44229.712 -106.04042 -106.04042 12000 -17474.576 -17474.576 -17636.239 -17636.239 312.74724 312.74724 44184.973 44184.973 1103.7759 1103.7759 Loop time of 22.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.848 ns/day, 6.236 hours/ns, 44.541 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.951 | 21.951 | 21.951 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05896 | 0.05896 | 0.05896 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42105 | 0.42105 | 0.42105 | 0.0 | 1.88 Other | | 0.02 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532264 ave 532264 max 532264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532264 Ave neighs/atom = 133.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039623242565, Press = 1.79497701898772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17474.576 -17474.576 -17636.239 -17636.239 312.74724 312.74724 44184.973 44184.973 1103.7759 1103.7759 13000 -17465.373 -17465.373 -17632.741 -17632.741 323.78532 323.78532 44172.62 44172.62 2127.0145 2127.0145 Loop time of 24.3086 on 1 procs for 1000 steps with 4000 atoms Performance: 3.554 ns/day, 6.752 hours/ns, 41.138 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088758 | 0.088758 | 0.088758 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42202 | 0.42202 | 0.42202 | 0.0 | 1.74 Other | | 0.01994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532642 ave 532642 max 532642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532642 Ave neighs/atom = 133.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.257758201951, Press = -7.50616472726103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17465.373 -17465.373 -17632.741 -17632.741 323.78532 323.78532 44172.62 44172.62 2127.0145 2127.0145 14000 -17472.937 -17472.937 -17633.953 -17633.953 311.49585 311.49585 44243.156 44243.156 -979.96431 -979.96431 Loop time of 22.1649 on 1 procs for 1000 steps with 4000 atoms Performance: 3.898 ns/day, 6.157 hours/ns, 45.116 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058513 | 0.058513 | 0.058513 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36184 | 0.36184 | 0.36184 | 0.0 | 1.63 Other | | 0.03973 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532332 ave 532332 max 532332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532332 Ave neighs/atom = 133.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.330901417111, Press = -8.466845845771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17472.937 -17472.937 -17633.953 -17633.953 311.49585 311.49585 44243.156 44243.156 -979.96431 -979.96431 15000 -17466.7 -17466.7 -17632.415 -17632.415 320.5882 320.5882 44267.879 44267.879 -1645.284 -1645.284 Loop time of 23.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.645 ns/day, 6.585 hours/ns, 42.184 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.091 | 23.091 | 23.091 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07015 | 0.07015 | 0.07015 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5042 | 0.5042 | 0.5042 | 0.0 | 2.13 Other | | 0.03995 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532018 ave 532018 max 532018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532018 Ave neighs/atom = 133.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.474515638568, Press = -1.83552857481444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17466.7 -17466.7 -17632.415 -17632.415 320.5882 320.5882 44267.879 44267.879 -1645.284 -1645.284 16000 -17474.242 -17474.242 -17632.744 -17632.744 306.63173 306.63173 44240.62 44240.62 -802.25472 -802.25472 Loop time of 23.4568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.516 hours/ns, 42.632 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079082 | 0.079082 | 0.079082 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50828 | 0.50828 | 0.50828 | 0.0 | 2.17 Other | | 0.06016 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532014 ave 532014 max 532014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532014 Ave neighs/atom = 133.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.58151291551, Press = 2.38056336054735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17474.242 -17474.242 -17632.744 -17632.744 306.63173 306.63173 44240.62 44240.62 -802.25472 -802.25472 17000 -17471.043 -17471.043 -17633.213 -17633.213 313.72938 313.72938 44196.48 44196.48 981.47577 981.47577 Loop time of 22.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.801 ns/day, 6.313 hours/ns, 43.998 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.187 | 22.187 | 22.187 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068946 | 0.068946 | 0.068946 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44269 | 0.44269 | 0.44269 | 0.0 | 1.95 Other | | 0.02989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532086 ave 532086 max 532086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532086 Ave neighs/atom = 133.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.598937570736, Press = 3.59348540438666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17471.043 -17471.043 -17633.213 -17633.213 313.72938 313.72938 44196.48 44196.48 981.47577 981.47577 18000 -17470.345 -17470.345 -17633.738 -17633.738 316.09587 316.09587 44168.879 44168.879 2049.123 2049.123 Loop time of 22.3474 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.748 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.805 | 21.805 | 21.805 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13955 | 0.13955 | 0.13955 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36305 | 0.36305 | 0.36305 | 0.0 | 1.62 Other | | 0.03978 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532378 ave 532378 max 532378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532378 Ave neighs/atom = 133.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.637834365948, Press = 0.932627236120928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17470.345 -17470.345 -17633.738 -17633.738 316.09587 316.09587 44168.879 44168.879 2049.123 2049.123 19000 -17472.035 -17472.035 -17633.644 -17633.644 312.64363 312.64363 44180.434 44180.434 1547.1416 1547.1416 Loop time of 22.153 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.154 hours/ns, 45.141 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39352 | 0.39352 | 0.39352 | 0.0 | 1.78 Other | | 0.06838 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532464 ave 532464 max 532464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532464 Ave neighs/atom = 133.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.748097235028, Press = -6.62261609988762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17472.035 -17472.035 -17633.644 -17633.644 312.64363 312.64363 44180.434 44180.434 1547.1416 1547.1416 20000 -17470.445 -17470.445 -17632.702 -17632.702 313.89683 313.89683 44269.07 44269.07 -1820.0505 -1820.0505 Loop time of 21.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.097 hours/ns, 45.563 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079209 | 0.079209 | 0.079209 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46564 | 0.46564 | 0.46564 | 0.0 | 2.12 Other | | 0.02001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532292 ave 532292 max 532292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532292 Ave neighs/atom = 133.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.671736317621, Press = -2.04203851249928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17470.445 -17470.445 -17632.702 -17632.702 313.89683 313.89683 44269.07 44269.07 -1820.0505 -1820.0505 21000 -17475.868 -17475.868 -17632.639 -17632.639 303.28428 303.28428 44241.057 44241.057 -863.36973 -863.36973 Loop time of 21.6623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.017 hours/ns, 46.163 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13934 | 0.13934 | 0.13934 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22213 | 0.22213 | 0.22213 | 0.0 | 1.03 Other | | 0.03996 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531968 ave 531968 max 531968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531968 Ave neighs/atom = 132.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.635651316352, Press = 1.61176351314311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.868 -17475.868 -17632.639 -17632.639 303.28428 303.28428 44241.057 44241.057 -863.36973 -863.36973 22000 -17471.265 -17471.265 -17634.114 -17634.114 315.04188 315.04188 44212.521 44212.521 296.41261 296.41261 Loop time of 19.496 on 1 procs for 1000 steps with 4000 atoms Performance: 4.432 ns/day, 5.416 hours/ns, 51.293 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.975 | 18.975 | 18.975 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058784 | 0.058784 | 0.058784 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42217 | 0.42217 | 0.42217 | 0.0 | 2.17 Other | | 0.03994 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532040 ave 532040 max 532040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532040 Ave neighs/atom = 133.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.5068812509, Press = 2.60546511621607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17471.265 -17471.265 -17634.114 -17634.114 315.04188 315.04188 44212.521 44212.521 296.41261 296.41261 23000 -17476.339 -17476.339 -17635.248 -17635.248 307.41873 307.41873 44162.41 44162.41 2037.201 2037.201 Loop time of 19.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.390 hours/ns, 51.536 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059185 | 0.059185 | 0.059185 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36354 | 0.36354 | 0.36354 | 0.0 | 1.87 Other | | 0.09011 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532120 ave 532120 max 532120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532120 Ave neighs/atom = 133.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437401467792, Press = 0.480120496104576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17476.339 -17476.339 -17635.248 -17635.248 307.41873 307.41873 44162.41 44162.41 2037.201 2037.201 24000 -17471.017 -17471.017 -17632.938 -17632.938 313.247 313.247 44204.938 44204.938 725.12389 725.12389 Loop time of 20.4811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.219 ns/day, 5.689 hours/ns, 48.825 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058691 | 0.058691 | 0.058691 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45496 | 0.45496 | 0.45496 | 0.0 | 2.22 Other | | 0.03994 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532694 ave 532694 max 532694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532694 Ave neighs/atom = 133.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.381970369213, Press = -4.1107495722957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17471.017 -17471.017 -17632.938 -17632.938 313.247 313.247 44204.938 44204.938 725.12389 725.12389 25000 -17466.114 -17466.114 -17632.299 -17632.299 321.49592 321.49592 44312.235 44312.235 -3385.2476 -3385.2476 Loop time of 19.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.519 hours/ns, 50.328 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.348 | 19.348 | 19.348 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078751 | 0.078751 | 0.078751 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42289 | 0.42289 | 0.42289 | 0.0 | 2.13 Other | | 0.02005 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532262 ave 532262 max 532262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532262 Ave neighs/atom = 133.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494299940751, Press = -2.31757551058474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17466.114 -17466.114 -17632.299 -17632.299 321.49592 321.49592 44312.235 44312.235 -3385.2476 -3385.2476 26000 -17470.737 -17470.737 -17632.947 -17632.947 313.80622 313.80622 44247.555 44247.555 -971.15166 -971.15166 Loop time of 20.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.875 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.933 | 19.933 | 19.933 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37913 | 0.37913 | 0.37913 | 0.0 | 1.85 Other | | 0.03987 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531712 ave 531712 max 531712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531712 Ave neighs/atom = 132.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.478363371081, Press = 1.6862770043215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17470.737 -17470.737 -17632.947 -17632.947 313.80622 313.80622 44247.555 44247.555 -971.15166 -971.15166 27000 -17477.965 -17477.965 -17640.119 -17640.119 313.69688 313.69688 44193.805 44193.805 262.25626 262.25626 Loop time of 19.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.316 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.364 | 19.364 | 19.364 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41167 | 0.41167 | 0.41167 | 0.0 | 2.07 Other | | 0.04002 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532294 ave 532294 max 532294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532294 Ave neighs/atom = 133.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407757945419, Press = 1.23739741176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17477.965 -17477.965 -17640.119 -17640.119 313.69688 313.69688 44193.805 44193.805 262.25626 262.25626 28000 -17470.567 -17470.567 -17634.857 -17634.857 317.82918 317.82918 44214.977 44214.977 133.56397 133.56397 Loop time of 19.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.412 ns/day, 5.440 hours/ns, 51.061 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31133 | 0.31133 | 0.31133 | 0.0 | 1.59 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532882 ave 532882 max 532882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532882 Ave neighs/atom = 133.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.336356632883, Press = 0.304398685131173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.567 -17470.567 -17634.857 -17634.857 317.82918 317.82918 44214.977 44214.977 133.56397 133.56397 29000 -17470.195 -17470.195 -17632.478 -17632.478 313.94714 313.94714 44221.356 44221.356 132.28302 132.28302 Loop time of 20.1473 on 1 procs for 1000 steps with 4000 atoms Performance: 4.288 ns/day, 5.596 hours/ns, 49.634 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058715 | 0.058715 | 0.058715 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42195 | 0.42195 | 0.42195 | 0.0 | 2.09 Other | | 0.09997 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532380 ave 532380 max 532380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532380 Ave neighs/atom = 133.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261977535037, Press = -0.345415613469253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17470.195 -17470.195 -17632.478 -17632.478 313.94714 313.94714 44221.356 44221.356 132.28302 132.28302 30000 -17473.625 -17473.625 -17635.186 -17635.186 312.5518 312.5518 44242.531 44242.531 -1067.7011 -1067.7011 Loop time of 19.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.453 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.368 | 19.368 | 19.368 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081468 | 0.081468 | 0.081468 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35143 | 0.35143 | 0.35143 | 0.0 | 1.77 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532154 ave 532154 max 532154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532154 Ave neighs/atom = 133.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.280545594161, Press = -1.12037589627333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17473.625 -17473.625 -17635.186 -17635.186 312.5518 312.5518 44242.531 44242.531 -1067.7011 -1067.7011 31000 -17470.674 -17470.674 -17633.943 -17633.943 315.85441 315.85441 44270.115 44270.115 -2009.0241 -2009.0241 Loop time of 19.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.702 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.962 | 18.962 | 18.962 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078254 | 0.078254 | 0.078254 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28147 | 0.28147 | 0.28147 | 0.0 | 1.46 Other | | 0.01979 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532402 ave 532402 max 532402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532402 Ave neighs/atom = 133.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.356574989464, Press = 0.93670775909717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17470.674 -17470.674 -17633.943 -17633.943 315.85441 315.85441 44270.115 44270.115 -2009.0241 -2009.0241 32000 -17473.76 -17473.76 -17637.647 -17637.647 317.04892 317.04892 44207.562 44207.562 20.492776 20.492776 Loop time of 19.8552 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.365 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31483 | 0.31483 | 0.31483 | 0.0 | 1.59 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531880 ave 531880 max 531880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531880 Ave neighs/atom = 132.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.393417965417, Press = 2.21703305002163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17473.76 -17473.76 -17637.647 -17637.647 317.04892 317.04892 44207.562 44207.562 20.492776 20.492776 33000 -17469.684 -17469.684 -17635.556 -17635.556 320.89201 320.89201 44177.472 44177.472 1577.8554 1577.8554 Loop time of 19.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.529 hours/ns, 50.239 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.445 | 19.445 | 19.445 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038727 | 0.038727 | 0.038727 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 2.02 Other | | 0.01982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532602 ave 532602 max 532602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532602 Ave neighs/atom = 133.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.419097203872, Press = 0.411130928555426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17469.684 -17469.684 -17635.556 -17635.556 320.89201 320.89201 44177.472 44177.472 1577.8554 1577.8554 34000 -17472.508 -17472.508 -17635.316 -17635.316 314.96279 314.96279 44205.923 44205.923 350.9772 350.9772 Loop time of 19.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.509 ns/day, 5.323 hours/ns, 52.185 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.711 | 18.711 | 18.711 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35298 | 0.35298 | 0.35298 | 0.0 | 1.84 Other | | 0.03985 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532610 ave 532610 max 532610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532610 Ave neighs/atom = 133.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402415634279, Press = -0.895688802859459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.508 -17472.508 -17635.316 -17635.316 314.96279 314.96279 44205.923 44205.923 350.9772 350.9772 35000 -17468.034 -17468.034 -17634.732 -17634.732 322.48779 322.48779 44246.929 44246.929 -1097.0238 -1097.0238 Loop time of 18.2821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.698 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.823 | 17.823 | 17.823 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078534 | 0.078534 | 0.078534 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28458 | 0.28458 | 0.28458 | 0.0 | 1.56 Other | | 0.0961 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532354 ave 532354 max 532354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532354 Ave neighs/atom = 133.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.463673283962, Press = -0.584154593923195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17468.034 -17468.034 -17634.732 -17634.732 322.48779 322.48779 44246.929 44246.929 -1097.0238 -1097.0238 36000 -17470.111 -17470.111 -17636.632 -17636.632 322.14702 322.14702 44254.68 44254.68 -1638.4453 -1638.4453 Loop time of 22.9998 on 1 procs for 1000 steps with 4000 atoms Performance: 3.757 ns/day, 6.389 hours/ns, 43.479 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.449 | 22.449 | 22.449 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37279 | 0.37279 | 0.37279 | 0.0 | 1.62 Other | | 0.04005 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532186 ave 532186 max 532186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532186 Ave neighs/atom = 133.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424692645966, Press = 0.39447907186373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17470.111 -17470.111 -17636.632 -17636.632 322.14702 322.14702 44254.68 44254.68 -1638.4453 -1638.4453 37000 -17474.365 -17474.365 -17635.568 -17635.568 311.85948 311.85948 44209.811 44209.811 162.95933 162.95933 Loop time of 22.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.837 ns/day, 6.256 hours/ns, 44.405 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.877 | 21.877 | 21.877 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48166 | 0.48166 | 0.48166 | 0.0 | 2.14 Other | | 0.06004 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532264 ave 532264 max 532264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532264 Ave neighs/atom = 133.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379019498595, Press = 2.34969385256483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17474.365 -17474.365 -17635.568 -17635.568 311.85948 311.85948 44209.811 44209.811 162.95933 162.95933 38000 -17468.533 -17468.533 -17630.954 -17630.954 314.21441 314.21441 44163.257 44163.257 2608.9882 2608.9882 Loop time of 24.0094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.599 ns/day, 6.669 hours/ns, 41.650 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.257 | 23.257 | 23.257 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57301 | 0.57301 | 0.57301 | 0.0 | 2.39 Other | | 0.02006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532284 ave 532284 max 532284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532284 Ave neighs/atom = 133.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358491476257, Press = 1.42021542735188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17468.533 -17468.533 -17630.954 -17630.954 314.21441 314.21441 44163.257 44163.257 2608.9882 2608.9882 39000 -17473.967 -17473.967 -17636.732 -17636.732 314.87977 314.87977 44184.344 44184.344 1041.773 1041.773 Loop time of 23.5015 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.551 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.898 | 22.898 | 22.898 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36324 | 0.36324 | 0.36324 | 0.0 | 1.55 Other | | 0.1002 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532466 ave 532466 max 532466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532466 Ave neighs/atom = 133.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406902912145, Press = -0.462923759510721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17473.967 -17473.967 -17636.732 -17636.732 314.87977 314.87977 44184.344 44184.344 1041.773 1041.773 40000 -17468.365 -17468.365 -17633.522 -17633.522 319.50725 319.50725 44231.617 44231.617 -377.30477 -377.30477 Loop time of 22.9104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.648 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.393 | 22.393 | 22.393 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33353 | 0.33353 | 0.33353 | 0.0 | 1.46 Other | | 0.07995 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532562 ave 532562 max 532562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532562 Ave neighs/atom = 133.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.429780969409, Press = -0.811807641745751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17468.365 -17468.365 -17633.522 -17633.522 319.50725 319.50725 44231.617 44231.617 -377.30477 -377.30477 41000 -17469.132 -17469.132 -17632.377 -17632.377 315.80911 315.80911 44245.616 44245.616 -821.17866 -821.17866 Loop time of 23.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.582 hours/ns, 42.206 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.081 | 23.081 | 23.081 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43288 | 0.43288 | 0.43288 | 0.0 | 1.83 Other | | 0.04005 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532340 ave 532340 max 532340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532340 Ave neighs/atom = 133.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401702498271, Press = -0.357053320822992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17469.132 -17469.132 -17632.377 -17632.377 315.80911 315.80911 44245.616 44245.616 -821.17866 -821.17866 42000 -17479.365 -17479.365 -17635.624 -17635.624 302.29274 302.29274 44242.241 44242.241 -1269.0085 -1269.0085 Loop time of 24.4153 on 1 procs for 1000 steps with 4000 atoms Performance: 3.539 ns/day, 6.782 hours/ns, 40.958 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.832 | 23.832 | 23.832 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059106 | 0.059106 | 0.059106 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50285 | 0.50285 | 0.50285 | 0.0 | 2.06 Other | | 0.02162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532264 ave 532264 max 532264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532264 Ave neighs/atom = 133.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357145713716, Press = 0.777729519764795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17479.365 -17479.365 -17635.624 -17635.624 302.29274 302.29274 44242.241 44242.241 -1269.0085 -1269.0085 43000 -17471.367 -17471.367 -17632.845 -17632.845 312.38931 312.38931 44204.785 44204.785 686.33872 686.33872 Loop time of 23.0294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.397 hours/ns, 43.423 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.468 | 22.468 | 22.468 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059013 | 0.059013 | 0.059013 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46233 | 0.46233 | 0.46233 | 0.0 | 2.01 Other | | 0.03986 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532516 ave 532516 max 532516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532516 Ave neighs/atom = 133.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.31380655745, Press = 2.1545475937157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17471.367 -17471.367 -17632.845 -17632.845 312.38931 312.38931 44204.785 44204.785 686.33872 686.33872 44000 -17474.126 -17474.126 -17634.961 -17634.961 311.14664 311.14664 44105.549 44105.549 4399.4129 4399.4129 Loop time of 22.979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.518 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.337 | 22.337 | 22.337 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44307 | 0.44307 | 0.44307 | 0.0 | 1.93 Other | | 0.07991 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532484 ave 532484 max 532484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532484 Ave neighs/atom = 133.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277325804192, Press = 0.892166395905485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17474.126 -17474.126 -17634.961 -17634.961 311.14664 311.14664 44105.549 44105.549 4399.4129 4399.4129 45000 -17469.934 -17469.934 -17635.16 -17635.16 319.64026 319.64026 44211.83 44211.83 226.36007 226.36007 Loop time of 23.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.528 hours/ns, 42.555 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.816 | 22.816 | 22.816 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48801 | 0.48801 | 0.48801 | 0.0 | 2.08 Other | | 0.1157 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533006 ave 533006 max 533006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533006 Ave neighs/atom = 133.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.259628723195, Press = -0.677952834900977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17469.934 -17469.934 -17635.16 -17635.16 319.64026 319.64026 44211.83 44211.83 226.36007 226.36007 46000 -17475.615 -17475.615 -17634.468 -17634.468 307.31287 307.31287 44217.033 44217.033 -72.266444 -72.266444 Loop time of 23.9541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.607 ns/day, 6.654 hours/ns, 41.747 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.83 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59267 | 0.59267 | 0.59267 | 0.0 | 2.47 Other | | 0.03994 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532402 ave 532402 max 532402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532402 Ave neighs/atom = 133.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44220.0244104893 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0