# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.032082033157349*${_u_distance} variable latticeconst_converted equal 4.032082033157349*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03208203315735 Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000389099 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65552.3216944234 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*1*${_u_distance}) variable V0_metal equal 65552.3216944234/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65552.3216944234*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65552.3216944234 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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 -13278.129 -13278.129 -13440 -13440 313.15 313.15 65552.322 65552.322 2637.5057 2637.5057 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68435 331.68435 66585.615 66585.615 -187.86056 -187.86056 Loop time of 31.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.650 hours/ns, 32.112 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.399 | 30.399 | 30.399 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15979 | 0.15979 | 0.15979 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44154 | 0.44154 | 0.44154 | 0.0 | 1.42 Other | | 0.1405 | | | 0.45 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68435 331.68435 66585.615 66585.615 -187.86056 -187.86056 2000 -13118.655 -13118.655 -13279.93 -13279.93 311.99765 311.99765 66598.871 66598.871 -665.75235 -665.75235 Loop time of 34.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.895 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.669 | 33.669 | 33.669 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099899 | 0.099899 | 0.099899 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.78826 | 0.78826 | 0.78826 | 0.0 | 2.28 Other | | 0.05014 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425346 ave 425346 max 425346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425346 Ave neighs/atom = 106.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.655 -13118.655 -13279.93 -13279.93 311.99765 311.99765 66598.871 66598.871 -665.75235 -665.75235 3000 -13117.077 -13117.077 -13279.695 -13279.695 314.59448 314.59448 66544.528 66544.528 -177.13257 -177.13257 Loop time of 33.9047 on 1 procs for 1000 steps with 4000 atoms Performance: 2.548 ns/day, 9.418 hours/ns, 29.494 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.843 | 32.843 | 32.843 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.79203 | 0.79203 | 0.79203 | 0.0 | 2.34 Other | | 0.1097 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424946 ave 424946 max 424946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424946 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.077 -13117.077 -13279.695 -13279.695 314.59448 314.59448 66544.528 66544.528 -177.13257 -177.13257 4000 -13114.111 -13114.111 -13275.997 -13275.997 313.17957 313.17957 66557.236 66557.236 -8.0521507 -8.0521507 Loop time of 33.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.437 hours/ns, 29.433 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.033 | 33.033 | 33.033 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27967 | 0.27967 | 0.27967 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.61282 | 0.61282 | 0.61282 | 0.0 | 1.80 Other | | 0.04974 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426464 ave 426464 max 426464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426464 Ave neighs/atom = 106.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.111 -13114.111 -13275.997 -13275.997 313.17957 313.17957 66557.236 66557.236 -8.0521507 -8.0521507 5000 -13119.417 -13119.417 -13280.795 -13280.795 312.19591 312.19591 66545.962 66545.962 -187.06633 -187.06633 Loop time of 34.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.509 hours/ns, 29.211 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.109 | 33.109 | 33.109 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.91468 | 0.91468 | 0.91468 | 0.0 | 2.67 Other | | 0.07992 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425726 ave 425726 max 425726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425726 Ave neighs/atom = 106.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.302217665971, Press = -74.7752245483893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.417 -13119.417 -13280.795 -13280.795 312.19591 312.19591 66545.962 66545.962 -187.06633 -187.06633 6000 -13113.889 -13113.889 -13275.228 -13275.228 312.12252 312.12252 66609.586 66609.586 -528.23708 -528.23708 Loop time of 33.9177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.79 | 32.79 | 32.79 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.82803 | 0.82803 | 0.82803 | 0.0 | 2.44 Other | | 0.1398 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426360 ave 426360 max 426360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426360 Ave neighs/atom = 106.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945176109513, Press = -0.60200679111635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.889 -13113.889 -13275.228 -13275.228 312.12252 312.12252 66609.586 66609.586 -528.23708 -528.23708 7000 -13119.78 -13119.78 -13278.52 -13278.52 307.09296 307.09296 66477.507 66477.507 645.81787 645.81787 Loop time of 33.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.422 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.07 | 33.07 | 33.07 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.73847 | 0.73847 | 0.73847 | 0.0 | 2.17 Other | | 0.07976 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425366 ave 425366 max 425366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425366 Ave neighs/atom = 106.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.077777493824, Press = 10.2695758987015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.78 -13119.78 -13278.52 -13278.52 307.09296 307.09296 66477.507 66477.507 645.81787 645.81787 8000 -13115.173 -13115.173 -13276.901 -13276.901 312.8746 312.8746 66453.457 66453.457 1166.907 1166.907 Loop time of 33.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.330 hours/ns, 29.772 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.76 | 32.76 | 32.76 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55995 | 0.55995 | 0.55995 | 0.0 | 1.67 Other | | 0.1397 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427782 ave 427782 max 427782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427782 Ave neighs/atom = 106.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.980686863828, Press = -8.67658058731562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.173 -13115.173 -13276.901 -13276.901 312.8746 312.8746 66453.457 66453.457 1166.907 1166.907 9000 -13119.509 -13119.509 -13278.077 -13278.077 306.76027 306.76027 66600.076 66600.076 -596.38809 -596.38809 Loop time of 33.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.355 hours/ns, 29.694 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.728 | 32.728 | 32.728 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098931 | 0.098931 | 0.098931 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.77035 | 0.77035 | 0.77035 | 0.0 | 2.29 Other | | 0.07975 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428000 ave 428000 max 428000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428000 Ave neighs/atom = 107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830325839492, Press = -8.72567007368039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13119.509 -13119.509 -13278.077 -13278.077 306.76027 306.76027 66600.076 66600.076 -596.38809 -596.38809 10000 -13115.43 -13115.43 -13278.367 -13278.367 315.21353 315.21353 66617.217 66617.217 -728.47977 -728.47977 Loop time of 33.3898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.275 hours/ns, 29.949 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.674 | 32.674 | 32.674 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069197 | 0.069197 | 0.069197 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59694 | 0.59694 | 0.59694 | 0.0 | 1.79 Other | | 0.04963 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425122 ave 425122 max 425122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425122 Ave neighs/atom = 106.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758303560478, Press = 0.713171329749442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13115.43 -13115.43 -13278.367 -13278.367 315.21353 315.21353 66617.217 66617.217 -728.47977 -728.47977 11000 -13117.528 -13117.528 -13279.044 -13279.044 312.46232 312.46232 66521.431 66521.431 264.3736 264.3736 Loop time of 33.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.370 hours/ns, 29.645 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.795 | 32.795 | 32.795 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.7287 | 0.7287 | 0.7287 | 0.0 | 2.16 Other | | 0.07992 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424500 ave 424500 max 424500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424500 Ave neighs/atom = 106.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.5644119597, Press = 2.82600726681529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13117.528 -13117.528 -13279.044 -13279.044 312.46232 312.46232 66521.431 66521.431 264.3736 264.3736 12000 -13115.339 -13115.339 -13276.675 -13276.675 312.11506 312.11506 66504.377 66504.377 715.99629 715.99629 Loop time of 33.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.280 hours/ns, 29.933 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.38 | 32.38 | 32.38 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69743 | 0.69743 | 0.69743 | 0.0 | 2.09 Other | | 0.1699 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426732 ave 426732 max 426732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426732 Ave neighs/atom = 106.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759825659817, Press = -2.06300365413509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13115.339 -13115.339 -13276.675 -13276.675 312.11506 312.11506 66504.377 66504.377 715.99629 715.99629 13000 -13112.615 -13112.615 -13277.47 -13277.47 318.92335 318.92335 66563.799 66563.799 43.555759 43.555759 Loop time of 33.669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.353 hours/ns, 29.701 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.723 | 32.723 | 32.723 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62655 | 0.62655 | 0.62655 | 0.0 | 1.86 Other | | 0.1401 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426568 ave 426568 max 426568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426568 Ave neighs/atom = 106.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708014442799, Press = -2.79646334351625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13112.615 -13112.615 -13277.47 -13277.47 318.92335 318.92335 66563.799 66563.799 43.555759 43.555759 14000 -13116.643 -13116.643 -13277.866 -13277.866 311.89731 311.89731 66620.903 66620.903 -828.70829 -828.70829 Loop time of 33.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.69 | 32.69 | 32.69 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20946 | 0.20946 | 0.20946 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64723 | 0.64723 | 0.64723 | 0.0 | 1.93 Other | | 0.04969 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426086 ave 426086 max 426086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426086 Ave neighs/atom = 106.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930393763212, Press = -2.78928045173501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13116.643 -13116.643 -13277.866 -13277.866 311.89731 311.89731 66620.903 66620.903 -828.70829 -828.70829 15000 -13117.154 -13117.154 -13281.626 -13281.626 318.18308 318.18308 66626.108 66626.108 -1035.0889 -1035.0889 Loop time of 33.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.643 | 32.643 | 32.643 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60707 | 0.60707 | 0.60707 | 0.0 | 1.81 Other | | 0.1399 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424708 ave 424708 max 424708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424708 Ave neighs/atom = 106.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744027097194, Press = 2.17141013341348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13117.154 -13117.154 -13281.626 -13281.626 318.18308 318.18308 66626.108 66626.108 -1035.0889 -1035.0889 16000 -13118.564 -13118.564 -13279.08 -13279.08 310.52936 310.52936 66498.892 66498.892 537.6415 537.6415 Loop time of 33.0504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.257 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17936 | 0.17936 | 0.17936 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.90026 | 0.90026 | 0.90026 | 0.0 | 2.72 Other | | 0.07986 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424280 ave 424280 max 424280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424280 Ave neighs/atom = 106.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.790284525832, Press = 1.7237415786007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13118.564 -13118.564 -13279.08 -13279.08 310.52936 310.52936 66498.892 66498.892 537.6415 537.6415 17000 -13114.722 -13114.722 -13277.331 -13277.331 314.57835 314.57835 66498.018 66498.018 769.74924 769.74924 Loop time of 33.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.169 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.167 | 32.167 | 32.167 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1892 | 0.1892 | 0.1892 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.70388 | 0.70388 | 0.70388 | 0.0 | 2.12 Other | | 0.08703 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427086 ave 427086 max 427086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427086 Ave neighs/atom = 106.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722041154116, Press = -1.87091337943175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13114.722 -13114.722 -13277.331 -13277.331 314.57835 314.57835 66498.018 66498.018 769.74924 769.74924 18000 -13113.088 -13113.088 -13278.65 -13278.65 320.29073 320.29073 66568.227 66568.227 -101.7554 -101.7554 Loop time of 33.1705 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.147 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.974 | 31.974 | 31.974 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23912 | 0.23912 | 0.23912 | 0.0 | 0.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.9078 | 0.9078 | 0.9078 | 0.0 | 2.74 Other | | 0.04984 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427334 ave 427334 max 427334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427334 Ave neighs/atom = 106.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.681744527621, Press = -1.0032070617609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13113.088 -13113.088 -13278.65 -13278.65 320.29073 320.29073 66568.227 66568.227 -101.7554 -101.7554 19000 -13115.621 -13115.621 -13277.09 -13277.09 312.37406 312.37406 66557.603 66557.603 -21.268571 -21.268571 Loop time of 32.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.664 ns/day, 9.010 hours/ns, 30.831 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.831 | 31.831 | 31.831 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4258 | 0.4258 | 0.4258 | 0.0 | 1.31 Other | | 0.04982 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425886 ave 425886 max 425886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425886 Ave neighs/atom = 106.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802954079479, Press = 0.527977601858998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13115.621 -13115.621 -13277.09 -13277.09 312.37406 312.37406 66557.603 66557.603 -21.268571 -21.268571 20000 -13112.953 -13112.953 -13275.363 -13275.363 314.19236 314.19236 66524.178 66524.178 467.55203 467.55203 Loop time of 32.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.939 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.526 | 31.526 | 31.526 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098907 | 0.098907 | 0.098907 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62633 | 0.62633 | 0.62633 | 0.0 | 1.94 Other | | 0.06972 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425856 ave 425856 max 425856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425856 Ave neighs/atom = 106.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873596466182, Press = -0.236886680235062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13112.953 -13112.953 -13275.363 -13275.363 314.19236 314.19236 66524.178 66524.178 467.55203 467.55203 21000 -13116.691 -13116.691 -13278.792 -13278.792 313.5958 313.5958 66518.979 66518.979 360.57902 360.57902 Loop time of 31.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.886 hours/ns, 31.258 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.234 | 31.234 | 31.234 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61818 | 0.61818 | 0.61818 | 0.0 | 1.93 Other | | 0.01964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426714 ave 426714 max 426714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426714 Ave neighs/atom = 106.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879735298138, Press = -3.20828088116852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13116.691 -13116.691 -13278.792 -13278.792 313.5958 313.5958 66518.979 66518.979 360.57902 360.57902 22000 -13112.348 -13112.348 -13272.778 -13272.778 310.36248 310.36248 66689.724 66689.724 -1324.4764 -1324.4764 Loop time of 28.529 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.925 hours/ns, 35.052 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.773 | 27.773 | 27.773 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54679 | 0.54679 | 0.54679 | 0.0 | 1.92 Other | | 0.09976 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426698 ave 426698 max 426698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426698 Ave neighs/atom = 106.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943040001692, Press = -1.72364754362303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13112.348 -13112.348 -13272.778 -13272.778 310.36248 310.36248 66689.724 66689.724 -1324.4764 -1324.4764 23000 -13117.881 -13117.881 -13278.616 -13278.616 310.95155 310.95155 66570.525 66570.525 -237.26055 -237.26055 Loop time of 26.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.285 hours/ns, 38.127 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.333 | 25.333 | 25.333 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19882 | 0.19882 | 0.19882 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.67621 | 0.67621 | 0.67621 | 0.0 | 2.58 Other | | 0.01946 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424106 ave 424106 max 424106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424106 Ave neighs/atom = 106.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024807821742, Press = 1.34058993648271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13117.881 -13117.881 -13278.616 -13278.616 310.95155 310.95155 66570.525 66570.525 -237.26055 -237.26055 24000 -13115.006 -13115.006 -13278.109 -13278.109 315.53349 315.53349 66512.666 66512.666 341.86044 341.86044 Loop time of 24.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.485 ns/day, 6.888 hours/ns, 40.330 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059436 | 0.059436 | 0.059436 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48706 | 0.48706 | 0.48706 | 0.0 | 1.96 Other | | 0.08001 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426058 ave 426058 max 426058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426058 Ave neighs/atom = 106.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132736716826, Press = -0.205057670631785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13115.006 -13115.006 -13278.109 -13278.109 315.53349 315.53349 66512.666 66512.666 341.86044 341.86044 25000 -13112.454 -13112.454 -13276.689 -13276.689 317.7226 317.7226 66572.206 66572.206 -110.62978 -110.62978 Loop time of 24.0239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.673 hours/ns, 41.625 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.337 | 23.337 | 23.337 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09872 | 0.09872 | 0.09872 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54654 | 0.54654 | 0.54654 | 0.0 | 2.27 Other | | 0.0412 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427132 ave 427132 max 427132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427132 Ave neighs/atom = 106.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164580639557, Press = -1.18170307326512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13112.454 -13112.454 -13276.689 -13276.689 317.7226 317.7226 66572.206 66572.206 -110.62978 -110.62978 26000 -13117.021 -13117.021 -13278.144 -13278.144 311.7043 311.7043 66641.3 66641.3 -1095.0172 -1095.0172 Loop time of 22.9656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.379 hours/ns, 43.543 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.366 | 22.366 | 22.366 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078982 | 0.078982 | 0.078982 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47496 | 0.47496 | 0.47496 | 0.0 | 2.07 Other | | 0.04568 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425690 ave 425690 max 425690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425690 Ave neighs/atom = 106.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.14500176148, Press = -1.74246583786645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13117.021 -13117.021 -13278.144 -13278.144 311.7043 311.7043 66641.3 66641.3 -1095.0172 -1095.0172 27000 -13118.961 -13118.961 -13279.261 -13279.261 310.1115 310.1115 66668.854 66668.854 -1416.0073 -1416.0073 Loop time of 23.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.374 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.43 | 22.43 | 22.43 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42621 | 0.42621 | 0.42621 | 0.0 | 1.85 Other | | 0.06973 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424430 ave 424430 max 424430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424430 Ave neighs/atom = 106.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.193650201816, Press = 1.14849099718901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13118.961 -13118.961 -13279.261 -13279.261 310.1115 310.1115 66668.854 66668.854 -1416.0073 -1416.0073 28000 -13113.602 -13113.602 -13276.963 -13276.963 316.03303 316.03303 66484.612 66484.612 900.56771 900.56771 Loop time of 21.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 4.040 ns/day, 5.941 hours/ns, 46.756 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.666 | 20.666 | 20.666 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078794 | 0.078794 | 0.078794 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58359 | 0.58359 | 0.58359 | 0.0 | 2.73 Other | | 0.0597 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423918 ave 423918 max 423918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423918 Ave neighs/atom = 105.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272919471329, Press = 1.36143382125595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13113.602 -13113.602 -13276.963 -13276.963 316.03303 316.03303 66484.612 66484.612 900.56771 900.56771 29000 -13118.441 -13118.441 -13281.912 -13281.912 316.24476 316.24476 66470.827 66470.827 688.90063 688.90063 Loop time of 21.3766 on 1 procs for 1000 steps with 4000 atoms Performance: 4.042 ns/day, 5.938 hours/ns, 46.780 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08878 | 0.08878 | 0.08878 | 0.0 | 0.42 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.40965 | 0.40965 | 0.40965 | 0.0 | 1.92 Other | | 0.03967 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427290 ave 427290 max 427290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427290 Ave neighs/atom = 106.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.337031871692, Press = -0.414109596244726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13118.441 -13118.441 -13281.912 -13281.912 316.24476 316.24476 66470.827 66470.827 688.90063 688.90063 30000 -13113.979 -13113.979 -13275.757 -13275.757 312.97004 312.97004 66533.606 66533.606 357.31997 357.31997 Loop time of 20.7291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.758 hours/ns, 48.241 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078957 | 0.078957 | 0.078957 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44596 | 0.44596 | 0.44596 | 0.0 | 2.15 Other | | 0.03979 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427514 ave 427514 max 427514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427514 Ave neighs/atom = 106.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360466325376, Press = -1.05976513064405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13113.979 -13113.979 -13275.757 -13275.757 312.97004 312.97004 66533.606 66533.606 357.31997 357.31997 31000 -13117.156 -13117.156 -13279.352 -13279.352 313.77995 313.77995 66585.113 66585.113 -577.4127 -577.4127 Loop time of 20.7754 on 1 procs for 1000 steps with 4000 atoms Performance: 4.159 ns/day, 5.771 hours/ns, 48.134 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.202 | 20.202 | 20.202 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098686 | 0.098686 | 0.098686 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45475 | 0.45475 | 0.45475 | 0.0 | 2.19 Other | | 0.01958 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427134 ave 427134 max 427134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427134 Ave neighs/atom = 106.784 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.326289602995, Press = -1.05973761544469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13117.156 -13117.156 -13279.352 -13279.352 313.77995 313.77995 66585.113 66585.113 -577.4127 -577.4127 32000 -13115.613 -13115.613 -13278.973 -13278.973 316.0303 316.0303 66699.962 66699.962 -1883.7429 -1883.7429 Loop time of 24.2457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.735 hours/ns, 41.244 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49796 | 0.49796 | 0.49796 | 0.0 | 2.05 Other | | 0.0395 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425448 ave 425448 max 425448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425448 Ave neighs/atom = 106.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.325910722167, Press = 0.862444486786673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13115.613 -13115.613 -13278.973 -13278.973 316.0303 316.0303 66699.962 66699.962 -1883.7429 -1883.7429 33000 -13120.287 -13120.287 -13280.41 -13280.41 309.76961 309.76961 66498.671 66498.671 458.45871 458.45871 Loop time of 22.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.828 ns/day, 6.270 hours/ns, 44.301 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.05 | 22.05 | 22.05 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078911 | 0.078911 | 0.078911 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38402 | 0.38402 | 0.38402 | 0.0 | 1.70 Other | | 0.05971 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422918 ave 422918 max 422918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422918 Ave neighs/atom = 105.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261229537691, Press = 1.16989554241704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13120.287 -13120.287 -13280.41 -13280.41 309.76961 309.76961 66498.671 66498.671 458.45871 458.45871 34000 -13118.695 -13118.695 -13278.426 -13278.426 309.00979 309.00979 66479.573 66479.573 880.27651 880.27651 Loop time of 23.1253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.692 | 22.692 | 22.692 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37566 | 0.37566 | 0.37566 | 0.0 | 1.62 Other | | 0.01939 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427010 ave 427010 max 427010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427010 Ave neighs/atom = 106.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267021776256, Press = -0.205223664493175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13118.695 -13118.695 -13278.426 -13278.426 309.00979 309.00979 66479.573 66479.573 880.27651 880.27651 35000 -13113.36 -13113.36 -13274.606 -13274.606 311.94074 311.94074 66568.206 66568.206 61.552209 61.552209 Loop time of 23.2476 on 1 procs for 1000 steps with 4000 atoms Performance: 3.717 ns/day, 6.458 hours/ns, 43.015 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.503 | 22.503 | 22.503 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099235 | 0.099235 | 0.099235 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.586 | 0.586 | 0.586 | 0.0 | 2.52 Other | | 0.05964 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427702 ave 427702 max 427702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427702 Ave neighs/atom = 106.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321351689987, Press = -1.08049531254937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13113.36 -13113.36 -13274.606 -13274.606 311.94074 311.94074 66568.206 66568.206 61.552209 61.552209 36000 -13117.69 -13117.69 -13278.032 -13278.032 310.19197 310.19197 66585.631 66585.631 -542.75048 -542.75048 Loop time of 21.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.034 hours/ns, 46.035 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098988 | 0.098988 | 0.098988 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45545 | 0.45545 | 0.45545 | 0.0 | 2.10 Other | | 0.07953 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426126 ave 426126 max 426126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426126 Ave neighs/atom = 106.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.355035763814, Press = -0.296386941697489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13117.69 -13117.69 -13278.032 -13278.032 310.19197 310.19197 66585.631 66585.631 -542.75048 -542.75048 37000 -13111.737 -13111.737 -13274.63 -13274.63 315.12856 315.12856 66608.922 66608.922 -442.11175 -442.11175 Loop time of 21.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.083 ns/day, 5.878 hours/ns, 47.260 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.632 | 20.632 | 20.632 | 0.0 | 97.51 Neigh | 0.032183 | 0.032183 | 0.032183 | 0.0 | 0.15 Comm | 0.059066 | 0.059066 | 0.059066 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 1.69 Other | | 0.07929 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424964 ave 424964 max 424964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424964 Ave neighs/atom = 106.241 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406613851787, Press = 0.492071741720613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13111.737 -13111.737 -13274.63 -13274.63 315.12856 315.12856 66608.922 66608.922 -442.11175 -442.11175 38000 -13117.732 -13117.732 -13279.393 -13279.393 312.74368 312.74368 66471.509 66471.509 850.24878 850.24878 Loop time of 22.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.902 ns/day, 6.150 hours/ns, 45.164 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.597 | 21.597 | 21.597 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078823 | 0.078823 | 0.078823 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44646 | 0.44646 | 0.44646 | 0.0 | 2.02 Other | | 0.01968 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425098 ave 425098 max 425098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425098 Ave neighs/atom = 106.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424274230662, Press = 0.675035891971367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13117.732 -13117.732 -13279.393 -13279.393 312.74368 312.74368 66471.509 66471.509 850.24878 850.24878 39000 -13112.045 -13112.045 -13275.625 -13275.625 316.45549 316.45549 66457.936 66457.936 1164.4019 1164.4019 Loop time of 21.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.084 ns/day, 5.877 hours/ns, 47.268 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.44 | 20.44 | 20.44 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49762 | 0.49762 | 0.49762 | 0.0 | 2.35 Other | | 0.09966 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428006 ave 428006 max 428006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428006 Ave neighs/atom = 107.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.453711118365, Press = -0.422987962829264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13112.045 -13112.045 -13275.625 -13275.625 316.45549 316.45549 66457.936 66457.936 1164.4019 1164.4019 40000 -13116.678 -13116.678 -13278.875 -13278.875 313.78086 313.78086 66540.679 66540.679 -4.3955104 -4.3955104 Loop time of 20.6708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.377 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.068 | 20.068 | 20.068 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078677 | 0.078677 | 0.078677 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4046 | 0.4046 | 0.4046 | 0.0 | 1.96 Other | | 0.1196 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428252 ave 428252 max 428252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428252 Ave neighs/atom = 107.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.457229708073, Press = -1.24038124939756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13116.678 -13116.678 -13278.875 -13278.875 313.78086 313.78086 66540.679 66540.679 -4.3955104 -4.3955104 41000 -13119.046 -13119.046 -13276.834 -13276.834 305.25309 305.25309 66562.859 66562.859 -127.99309 -127.99309 Loop time of 20.6545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.737 hours/ns, 48.416 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098539 | 0.098539 | 0.098539 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38477 | 0.38477 | 0.38477 | 0.0 | 1.86 Other | | 0.04796 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426400 ave 426400 max 426400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426400 Ave neighs/atom = 106.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.501521526682, Press = -0.505555629674569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13119.046 -13119.046 -13276.834 -13276.834 305.25309 305.25309 66562.859 66562.859 -127.99309 -127.99309 42000 -13115.234 -13115.234 -13278.886 -13278.886 316.59504 316.59504 66547.519 66547.519 28.717793 28.717793 Loop time of 19.6454 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058702 | 0.058702 | 0.058702 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37448 | 0.37448 | 0.37448 | 0.0 | 1.91 Other | | 0.03951 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426172 ave 426172 max 426172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426172 Ave neighs/atom = 106.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489861605104, Press = 0.00791960787684362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13115.234 -13115.234 -13278.886 -13278.886 316.59504 316.59504 66547.519 66547.519 28.717793 28.717793 43000 -13118.902 -13118.902 -13278.367 -13278.367 308.49602 308.49602 66527.291 66527.291 206.02298 206.02298 Loop time of 18.6573 on 1 procs for 1000 steps with 4000 atoms Performance: 4.631 ns/day, 5.183 hours/ns, 53.598 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.08 | 18.08 | 18.08 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36583 | 0.36583 | 0.36583 | 0.0 | 1.96 Other | | 0.06278 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.502521999345, Press = -0.264221959234706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13118.902 -13118.902 -13278.367 -13278.367 308.49602 308.49602 66527.291 66527.291 206.02298 206.02298 44000 -13121.529 -13121.529 -13282.463 -13282.463 311.33783 311.33783 66568.762 66568.762 -584.8436 -584.8436 Loop time of 19.4051 on 1 procs for 1000 steps with 4000 atoms Performance: 4.452 ns/day, 5.390 hours/ns, 51.533 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07839 | 0.07839 | 0.07839 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29458 | 0.29458 | 0.29458 | 0.0 | 1.52 Other | | 0.03961 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426840 ave 426840 max 426840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426840 Ave neighs/atom = 106.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475829417679, Press = -0.908973218556186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13121.529 -13121.529 -13282.463 -13282.463 311.33783 311.33783 66568.762 66568.762 -584.8436 -584.8436 45000 -13113.405 -13113.405 -13277.265 -13277.265 316.99772 316.99772 66635.415 66635.415 -800.75297 -800.75297 Loop time of 20.16 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.603 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.715 | 19.715 | 19.715 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058986 | 0.058986 | 0.058986 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32622 | 0.32622 | 0.32622 | 0.0 | 1.62 Other | | 0.05961 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425222 ave 425222 max 425222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425222 Ave neighs/atom = 106.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.448002806556, Press = 0.140106226866799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13113.405 -13113.405 -13277.265 -13277.265 316.99772 316.99772 66635.415 66635.415 -800.75297 -800.75297 46000 -13117.368 -13117.368 -13278.196 -13278.196 311.13338 311.13338 66532.694 66532.694 220.96851 220.96851 Loop time of 17.684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.886 ns/day, 4.912 hours/ns, 56.548 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05862 | 0.05862 | 0.05862 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30619 | 0.30619 | 0.30619 | 0.0 | 1.73 Other | | 0.01959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424784 ave 424784 max 424784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424784 Ave neighs/atom = 106.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.411464017866, Press = 0.436240777325963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13117.368 -13117.368 -13278.196 -13278.196 311.13338 311.13338 66532.694 66532.694 220.96851 220.96851 47000 -13117.196 -13117.196 -13277.647 -13277.647 310.40278 310.40278 66454.264 66454.264 1077.3124 1077.3124 Loop time of 18.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 4.715 ns/day, 5.090 hours/ns, 54.570 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078814 | 0.078814 | 0.078814 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34544 | 0.34544 | 0.34544 | 0.0 | 1.89 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426606 ave 426606 max 426606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426606 Ave neighs/atom = 106.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.379296689835, Press = -0.153431848884351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13117.196 -13117.196 -13277.647 -13277.647 310.40278 310.40278 66454.264 66454.264 1077.3124 1077.3124 48000 -13113.308 -13113.308 -13276.504 -13276.504 315.71308 315.71308 66572.402 66572.402 -82.768178 -82.768178 Loop time of 17.066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.063 ns/day, 4.741 hours/ns, 58.596 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.662 | 16.662 | 16.662 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24525 | 0.24525 | 0.24525 | 0.0 | 1.44 Other | | 0.03964 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427846 ave 427846 max 427846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427846 Ave neighs/atom = 106.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.360334291555, Press = -1.21679837005347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13113.308 -13113.308 -13276.504 -13276.504 315.71308 315.71308 66572.402 66572.402 -82.768178 -82.768178 49000 -13119.823 -13119.823 -13281.013 -13281.013 311.83301 311.83301 66684.733 66684.733 -1910.0547 -1910.0547 Loop time of 17.113 on 1 procs for 1000 steps with 4000 atoms Performance: 5.049 ns/day, 4.754 hours/ns, 58.435 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.743 | 16.743 | 16.743 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058124 | 0.058124 | 0.058124 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29307 | 0.29307 | 0.29307 | 0.0 | 1.71 Other | | 0.01904 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425782 ave 425782 max 425782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425782 Ave neighs/atom = 106.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343683748082, Press = -0.539031681190447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13119.823 -13119.823 -13281.013 -13281.013 311.83301 311.83301 66684.733 66684.733 -1910.0547 -1910.0547 50000 -13116.145 -13116.145 -13280.076 -13280.076 317.13658 317.13658 66574.002 66574.002 -446.42916 -446.42916 Loop time of 18.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.456 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.354 | 18.354 | 18.354 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.21 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29406 | 0.29406 | 0.29406 | 0.0 | 1.57 Other | | 0.01958 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422974 ave 422974 max 422974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422974 Ave neighs/atom = 105.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343829774921, Press = 0.336179548664404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13116.145 -13116.145 -13280.076 -13280.076 317.13658 317.13658 66574.002 66574.002 -446.42916 -446.42916 51000 -13119.417 -13119.417 -13281.824 -13281.824 314.18667 314.18667 66500.605 66500.605 442.67546 442.67546 Loop time of 17.5385 on 1 procs for 1000 steps with 4000 atoms Performance: 4.926 ns/day, 4.872 hours/ns, 57.018 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.058 | 17.058 | 17.058 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098926 | 0.098926 | 0.098926 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36175 | 0.36175 | 0.36175 | 0.0 | 2.06 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425576 ave 425576 max 425576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425576 Ave neighs/atom = 106.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 66549.6184327124 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0