# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.0398999601602563*${_u_distance} variable latticeconst_converted equal 3.0398999601602563*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03989996016026 Lattice spacing in x,y,z = 3.0399 3.0399 3.0399 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.399 30.399 30.399) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000305891 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 28091.6905067229 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*1*${_u_distance}) variable V0_metal equal 28091.6905067229/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 28091.6905067229*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 28091.6905067229 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10533.917 -10533.917 -10620 -10620 333.15 333.15 28091.691 28091.691 3273.1054 3273.1054 1000 -10458.215 -10458.215 -10543.289 -10543.289 329.24678 329.24678 28164.834 28164.834 -1322.4164 -1322.4164 Loop time of 8.77245 on 1 procs for 1000 steps with 2000 atoms Performance: 9.849 ns/day, 2.437 hours/ns, 113.993 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4143 | 8.4143 | 8.4143 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08466 | 0.08466 | 0.08466 | 0.0 | 0.97 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26269 | 0.26269 | 0.26269 | 0.0 | 2.99 Other | | 0.01078 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10458.215 -10458.215 -10543.289 -10543.289 329.24678 329.24678 28164.834 28164.834 -1322.4164 -1322.4164 2000 -10451.149 -10451.149 -10538.058 -10538.058 336.34982 336.34982 28148.961 28148.961 764.31104 764.31104 Loop time of 8.8144 on 1 procs for 1000 steps with 2000 atoms Performance: 9.802 ns/day, 2.448 hours/ns, 113.451 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4436 | 8.4436 | 8.4436 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041605 | 0.041605 | 0.041605 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29881 | 0.29881 | 0.29881 | 0.0 | 3.39 Other | | 0.03039 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122852 ave 122852 max 122852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122852 Ave neighs/atom = 61.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10451.149 -10451.149 -10538.058 -10538.058 336.34982 336.34982 28148.961 28148.961 764.31104 764.31104 3000 -10457.764 -10457.764 -10543.588 -10543.588 332.1475 332.1475 28184.532 28184.532 -2083.0004 -2083.0004 Loop time of 9.25946 on 1 procs for 1000 steps with 2000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 107.998 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9034 | 8.9034 | 8.9034 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061687 | 0.061687 | 0.061687 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24376 | 0.24376 | 0.24376 | 0.0 | 2.63 Other | | 0.05059 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3615 ave 3615 max 3615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122812 ave 122812 max 122812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122812 Ave neighs/atom = 61.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10457.764 -10457.764 -10543.588 -10543.588 332.1475 332.1475 28184.532 28184.532 -2083.0004 -2083.0004 4000 -10452.275 -10452.275 -10537.091 -10537.091 328.24741 328.24741 28123.861 28123.861 2511.3451 2511.3451 Loop time of 9.1903 on 1 procs for 1000 steps with 2000 atoms Performance: 9.401 ns/day, 2.553 hours/ns, 108.810 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.669 | 8.669 | 8.669 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062965 | 0.062965 | 0.062965 | 0.0 | 0.69 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.42763 | 0.42763 | 0.42763 | 0.0 | 4.65 Other | | 0.0307 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122738 ave 122738 max 122738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122738 Ave neighs/atom = 61.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10452.275 -10452.275 -10537.091 -10537.091 328.24741 328.24741 28123.861 28123.861 2511.3451 2511.3451 5000 -10454.733 -10454.733 -10542.213 -10542.213 338.55838 338.55838 28159.5 28159.5 -138.43728 -138.43728 Loop time of 8.86501 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.803 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6083 | 8.6083 | 8.6083 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081747 | 0.081747 | 0.081747 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16431 | 0.16431 | 0.16431 | 0.0 | 1.85 Other | | 0.01058 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122942 ave 122942 max 122942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122942 Ave neighs/atom = 61.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.462058592959, Press = 788.036791417981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10454.733 -10454.733 -10542.213 -10542.213 338.55838 338.55838 28159.5 28159.5 -138.43728 -138.43728 6000 -10456.087 -10456.087 -10542.978 -10542.978 336.27905 336.27905 28139.177 28139.177 1173.3354 1173.3354 Loop time of 8.95396 on 1 procs for 1000 steps with 2000 atoms Performance: 9.649 ns/day, 2.487 hours/ns, 111.682 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5953 | 8.5953 | 8.5953 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071887 | 0.071887 | 0.071887 | 0.0 | 0.80 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23612 | 0.23612 | 0.23612 | 0.0 | 2.64 Other | | 0.05066 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122770 Ave neighs/atom = 61.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374901020273, Press = 2.2444724777893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10456.087 -10456.087 -10542.978 -10542.978 336.27905 336.27905 28139.177 28139.177 1173.3354 1173.3354 7000 -10453.323 -10453.323 -10539.634 -10539.634 334.02973 334.02973 28167.911 28167.911 -1163.3842 -1163.3842 Loop time of 9.18654 on 1 procs for 1000 steps with 2000 atoms Performance: 9.405 ns/day, 2.552 hours/ns, 108.855 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8761 | 8.8761 | 8.8761 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 3.03 Other | | 0.01111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122938 ave 122938 max 122938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122938 Ave neighs/atom = 61.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.168263933836, Press = 16.5965758581607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10453.323 -10453.323 -10539.634 -10539.634 334.02973 334.02973 28167.911 28167.911 -1163.3842 -1163.3842 8000 -10458.023 -10458.023 -10541.603 -10541.603 323.46458 323.46458 28154.066 28154.066 71.940062 71.940062 Loop time of 9.11344 on 1 procs for 1000 steps with 2000 atoms Performance: 9.481 ns/day, 2.532 hours/ns, 109.728 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8093 | 8.8093 | 8.8093 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 2.10 Other | | 0.0506 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122724 ave 122724 max 122724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122724 Ave neighs/atom = 61.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.558463704031, Press = 18.8778938082476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10458.023 -10458.023 -10541.603 -10541.603 323.46458 323.46458 28154.066 28154.066 71.940062 71.940062 9000 -10452.721 -10452.721 -10539.402 -10539.402 335.46227 335.46227 28153.189 28153.189 175.86047 175.86047 Loop time of 8.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 9.723 ns/day, 2.468 hours/ns, 112.539 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5055 | 8.5055 | 8.5055 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082194 | 0.082194 | 0.082194 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28745 | 0.28745 | 0.28745 | 0.0 | 3.23 Other | | 0.01065 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3600 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122806 ave 122806 max 122806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122806 Ave neighs/atom = 61.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.654990930858, Press = -11.6420626703688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10452.721 -10452.721 -10539.402 -10539.402 335.46227 335.46227 28153.189 28153.189 175.86047 175.86047 10000 -10460.089 -10460.089 -10542.866 -10542.866 320.3572 320.3572 28118.878 28118.878 3082.8925 3082.8925 Loop time of 9.57311 on 1 procs for 1000 steps with 2000 atoms Performance: 9.025 ns/day, 2.659 hours/ns, 104.459 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2391 | 9.2391 | 9.2391 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092249 | 0.092249 | 0.092249 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21087 | 0.21087 | 0.21087 | 0.0 | 2.20 Other | | 0.03085 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3583 ave 3583 max 3583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122756 ave 122756 max 122756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122756 Ave neighs/atom = 61.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.452092720279, Press = 9.32629415716837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10460.089 -10460.089 -10542.866 -10542.866 320.3572 320.3572 28118.878 28118.878 3082.8925 3082.8925 11000 -10453.002 -10453.002 -10540.867 -10540.867 340.04946 340.04946 28181.69 28181.69 -2310.2624 -2310.2624 Loop time of 9.22586 on 1 procs for 1000 steps with 2000 atoms Performance: 9.365 ns/day, 2.563 hours/ns, 108.391 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9559 | 8.9559 | 8.9559 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042117 | 0.042117 | 0.042117 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21701 | 0.21701 | 0.21701 | 0.0 | 2.35 Other | | 0.01077 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122964 ave 122964 max 122964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122964 Ave neighs/atom = 61.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.592222837468, Press = 5.72755418164335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10453.002 -10453.002 -10540.867 -10540.867 340.04946 340.04946 28181.69 28181.69 -2310.2624 -2310.2624 12000 -10455.091 -10455.091 -10539.816 -10539.816 327.89461 327.89461 28151.995 28151.995 -157.13437 -157.13437 Loop time of 9.36077 on 1 procs for 1000 steps with 2000 atoms Performance: 9.230 ns/day, 2.600 hours/ns, 106.829 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.111 | 9.111 | 9.111 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19732 | 0.19732 | 0.19732 | 0.0 | 2.11 Other | | 0.03064 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3546 ave 3546 max 3546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122704 ave 122704 max 122704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122704 Ave neighs/atom = 61.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.495500125548, Press = 3.514204399851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10455.091 -10455.091 -10539.816 -10539.816 327.89461 327.89461 28151.995 28151.995 -157.13437 -157.13437 13000 -10454.899 -10454.899 -10542.67 -10542.67 339.68228 339.68228 28156.702 28156.702 51.048029 51.048029 Loop time of 9.67746 on 1 procs for 1000 steps with 2000 atoms Performance: 8.928 ns/day, 2.688 hours/ns, 103.333 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2748 | 9.2748 | 9.2748 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062332 | 0.062332 | 0.062332 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30946 | 0.30946 | 0.30946 | 0.0 | 3.20 Other | | 0.03088 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122674 ave 122674 max 122674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122674 Ave neighs/atom = 61.337 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.066342577262, Press = -3.68903229174039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10454.899 -10454.899 -10542.67 -10542.67 339.68228 339.68228 28156.702 28156.702 51.048029 51.048029 14000 -10452.269 -10452.269 -10540.025 -10540.025 339.62714 339.62714 28175.229 28175.229 -1394.1386 -1394.1386 Loop time of 9.4578 on 1 procs for 1000 steps with 2000 atoms Performance: 9.135 ns/day, 2.627 hours/ns, 105.733 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1231 | 9.1231 | 9.1231 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079801 | 0.079801 | 0.079801 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24402 | 0.24402 | 0.24402 | 0.0 | 2.58 Other | | 0.01086 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3574 ave 3574 max 3574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122824 ave 122824 max 122824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122824 Ave neighs/atom = 61.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.246483409935, Press = 3.12571776007381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10452.269 -10452.269 -10540.025 -10540.025 339.62714 339.62714 28175.229 28175.229 -1394.1386 -1394.1386 15000 -10457.047 -10457.047 -10540.877 -10540.877 324.43057 324.43057 28130.361 28130.361 1799.7511 1799.7511 Loop time of 9.60246 on 1 procs for 1000 steps with 2000 atoms Performance: 8.998 ns/day, 2.667 hours/ns, 104.140 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1551 | 9.1551 | 9.1551 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.161 | 0.161 | 0.161 | 0.0 | 1.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27537 | 0.27537 | 0.27537 | 0.0 | 2.87 Other | | 0.01091 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122682 ave 122682 max 122682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122682 Ave neighs/atom = 61.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.072849299466, Press = 2.01687681432626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10457.047 -10457.047 -10540.877 -10540.877 324.43057 324.43057 28130.361 28130.361 1799.7511 1799.7511 16000 -10454.832 -10454.832 -10541.681 -10541.681 336.1133 336.1133 28162.08 28162.08 -521.99825 -521.99825 Loop time of 9.34607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.245 ns/day, 2.596 hours/ns, 106.997 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9636 | 8.9636 | 8.9636 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30951 | 0.30951 | 0.30951 | 0.0 | 3.31 Other | | 0.05054 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122924 ave 122924 max 122924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122924 Ave neighs/atom = 61.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.024036639379, Press = 6.14871799557981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10454.832 -10454.832 -10541.681 -10541.681 336.1133 336.1133 28162.08 28162.08 -521.99825 -521.99825 17000 -10454.825 -10454.825 -10541.727 -10541.727 336.32242 336.32242 28160.369 28160.369 -221.79096 -221.79096 Loop time of 8.96445 on 1 procs for 1000 steps with 2000 atoms Performance: 9.638 ns/day, 2.490 hours/ns, 111.552 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7225 | 8.7225 | 8.7225 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041717 | 0.041717 | 0.041717 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18961 | 0.18961 | 0.18961 | 0.0 | 2.12 Other | | 0.01059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122666 ave 122666 max 122666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122666 Ave neighs/atom = 61.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.876518265018, Press = -0.463249092406666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10454.825 -10454.825 -10541.727 -10541.727 336.32242 336.32242 28160.369 28160.369 -221.79096 -221.79096 18000 -10456.591 -10456.591 -10539.513 -10539.513 320.91745 320.91745 28127.286 28127.286 2391.479 2391.479 Loop time of 9.30381 on 1 procs for 1000 steps with 2000 atoms Performance: 9.287 ns/day, 2.584 hours/ns, 107.483 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8827 | 8.8827 | 8.8827 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 1.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24741 | 0.24741 | 0.24741 | 0.0 | 2.66 Other | | 0.05085 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122790 ave 122790 max 122790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122790 Ave neighs/atom = 61.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.948250352366, Press = 3.3961427357406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10456.591 -10456.591 -10539.513 -10539.513 320.91745 320.91745 28127.286 28127.286 2391.479 2391.479 19000 -10453.809 -10453.809 -10540.194 -10540.194 334.31835 334.31835 28173.9 28173.9 -1664.6061 -1664.6061 Loop time of 9.21746 on 1 procs for 1000 steps with 2000 atoms Performance: 9.374 ns/day, 2.560 hours/ns, 108.490 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7969 | 8.7969 | 8.7969 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 1.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26765 | 0.26765 | 0.26765 | 0.0 | 2.90 Other | | 0.03079 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3562 ave 3562 max 3562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122844 ave 122844 max 122844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122844 Ave neighs/atom = 61.422 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.915375494318, Press = 1.3674552153186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10453.809 -10453.809 -10540.194 -10540.194 334.31835 334.31835 28173.9 28173.9 -1664.6061 -1664.6061 20000 -10456.935 -10456.935 -10541.034 -10541.034 325.4728 325.4728 28166.688 28166.688 -1103.5389 -1103.5389 Loop time of 9.12199 on 1 procs for 1000 steps with 2000 atoms Performance: 9.472 ns/day, 2.534 hours/ns, 109.625 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8018 | 8.8018 | 8.8018 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062174 | 0.062174 | 0.062174 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20733 | 0.20733 | 0.20733 | 0.0 | 2.27 Other | | 0.05066 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122770 ave 122770 max 122770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122770 Ave neighs/atom = 61.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.950195045738, Press = -0.686236864520946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10456.935 -10456.935 -10541.034 -10541.034 325.4728 325.4728 28166.688 28166.688 -1103.5389 -1103.5389 21000 -10455.829 -10455.829 -10539.179 -10539.179 322.57553 322.57553 28126.991 28126.991 2298.4002 2298.4002 Loop time of 9.21512 on 1 procs for 1000 steps with 2000 atoms Performance: 9.376 ns/day, 2.560 hours/ns, 108.517 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7737 | 8.7737 | 8.7737 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40877 | 0.40877 | 0.40877 | 0.0 | 4.44 Other | | 0.01063 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3546 ave 3546 max 3546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122744 ave 122744 max 122744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122744 Ave neighs/atom = 61.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.751590864443, Press = 2.80292171311871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10455.829 -10455.829 -10539.179 -10539.179 322.57553 322.57553 28126.991 28126.991 2298.4002 2298.4002 22000 -10455.856 -10455.856 -10539.288 -10539.288 322.89133 322.89133 28196.238 28196.238 -4152.2523 -4152.2523 Loop time of 9.11708 on 1 procs for 1000 steps with 2000 atoms Performance: 9.477 ns/day, 2.533 hours/ns, 109.684 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7352 | 8.7352 | 8.7352 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 1.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2286 | 0.2286 | 0.2286 | 0.0 | 2.51 Other | | 0.05085 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122894 ave 122894 max 122894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122894 Ave neighs/atom = 61.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.824335897309, Press = 0.0110731750213285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.856 -10455.856 -10539.288 -10539.288 322.89133 322.89133 28196.238 28196.238 -4152.2523 -4152.2523 23000 -10453.347 -10453.347 -10540.423 -10540.423 336.99505 336.99505 28128.427 28128.427 2392.4461 2392.4461 Loop time of 9.24231 on 1 procs for 1000 steps with 2000 atoms Performance: 9.348 ns/day, 2.567 hours/ns, 108.198 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8213 | 8.8213 | 8.8213 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08193 | 0.08193 | 0.08193 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28827 | 0.28827 | 0.28827 | 0.0 | 3.12 Other | | 0.05077 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3567 ave 3567 max 3567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122668 ave 122668 max 122668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122668 Ave neighs/atom = 61.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.818089998933, Press = 0.784150661022292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10453.347 -10453.347 -10540.423 -10540.423 336.99505 336.99505 28128.427 28128.427 2392.4461 2392.4461 24000 -10457.598 -10457.598 -10542.745 -10542.745 329.5265 329.5265 28154.09 28154.09 425.01417 425.01417 Loop time of 8.54514 on 1 procs for 1000 steps with 2000 atoms Performance: 10.111 ns/day, 2.374 hours/ns, 117.026 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0557 | 8.0557 | 8.0557 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33629 | 0.33629 | 0.33629 | 0.0 | 3.94 Other | | 0.05082 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122918 ave 122918 max 122918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122918 Ave neighs/atom = 61.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.879521785421, Press = 4.25869954636984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10457.598 -10457.598 -10542.745 -10542.745 329.5265 329.5265 28154.09 28154.09 425.01417 425.01417 25000 -10454.692 -10454.692 -10538.288 -10538.288 323.52539 323.52539 28155.779 28155.779 -55.548151 -55.548151 Loop time of 7.68374 on 1 procs for 1000 steps with 2000 atoms Performance: 11.245 ns/day, 2.134 hours/ns, 130.145 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.413 | 7.413 | 7.413 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04248 | 0.04248 | 0.04248 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19761 | 0.19761 | 0.19761 | 0.0 | 2.57 Other | | 0.03062 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122828 ave 122828 max 122828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122828 Ave neighs/atom = 61.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.949744512826, Press = -3.17378157157976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10454.692 -10454.692 -10538.288 -10538.288 323.52539 323.52539 28155.779 28155.779 -55.548151 -55.548151 26000 -10450.743 -10450.743 -10537.125 -10537.125 334.30508 334.30508 28131.955 28131.955 2108.6571 2108.6571 Loop time of 7.95678 on 1 procs for 1000 steps with 2000 atoms Performance: 10.859 ns/day, 2.210 hours/ns, 125.679 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6509 | 7.6509 | 7.6509 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051816 | 0.051816 | 0.051816 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24336 | 0.24336 | 0.24336 | 0.0 | 3.06 Other | | 0.01066 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3562 ave 3562 max 3562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122750 ave 122750 max 122750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122750 Ave neighs/atom = 61.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.095465638763, Press = 2.32819820645697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10450.743 -10450.743 -10537.125 -10537.125 334.30508 334.30508 28131.955 28131.955 2108.6571 2108.6571 27000 -10455.722 -10455.722 -10539.022 -10539.022 322.37896 322.37896 28220.162 28220.162 -5631.3996 -5631.3996 Loop time of 8.86089 on 1 procs for 1000 steps with 2000 atoms Performance: 9.751 ns/day, 2.461 hours/ns, 112.856 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5592 | 8.5592 | 8.5592 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20932 | 0.20932 | 0.20932 | 0.0 | 2.36 Other | | 0.05055 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122776 ave 122776 max 122776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122776 Ave neighs/atom = 61.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.239270351122, Press = 2.8191757795043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10455.722 -10455.722 -10539.022 -10539.022 322.37896 322.37896 28220.162 28220.162 -5631.3996 -5631.3996 28000 -10453.415 -10453.415 -10537.916 -10537.916 327.02717 327.02717 28157.785 28157.785 -395.71342 -395.71342 Loop time of 9.1299 on 1 procs for 1000 steps with 2000 atoms Performance: 9.463 ns/day, 2.536 hours/ns, 109.530 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8079 | 8.8079 | 8.8079 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081992 | 0.081992 | 0.081992 | 0.0 | 0.90 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22928 | 0.22928 | 0.22928 | 0.0 | 2.51 Other | | 0.01069 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3546 ave 3546 max 3546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122518 ave 122518 max 122518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122518 Ave neighs/atom = 61.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.347985714439, Press = 0.0120374673257298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10453.415 -10453.415 -10537.916 -10537.916 327.02717 327.02717 28157.785 28157.785 -395.71342 -395.71342 29000 -10454.847 -10454.847 -10543.933 -10543.933 344.77109 344.77109 28131.186 28131.186 2299.9518 2299.9518 Loop time of 8.55728 on 1 procs for 1000 steps with 2000 atoms Performance: 10.097 ns/day, 2.377 hours/ns, 116.860 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1998 | 8.1998 | 8.1998 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082124 | 0.082124 | 0.082124 | 0.0 | 0.96 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 2.86 Other | | 0.03088 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122780 ave 122780 max 122780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122780 Ave neighs/atom = 61.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.34016708204, Press = 1.40844312101682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10454.847 -10454.847 -10543.933 -10543.933 344.77109 344.77109 28131.186 28131.186 2299.9518 2299.9518 30000 -10456.039 -10456.039 -10540.098 -10540.098 325.31795 325.31795 28177.904 28177.904 -1750.1218 -1750.1218 Loop time of 8.70419 on 1 procs for 1000 steps with 2000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.887 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3913 | 8.3913 | 8.3913 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042012 | 0.042012 | 0.042012 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 2.76 Other | | 0.03071 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3618 ave 3618 max 3618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122856 ave 122856 max 122856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122856 Ave neighs/atom = 61.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.350115775899, Press = 2.2351337474047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10456.039 -10456.039 -10540.098 -10540.098 325.31795 325.31795 28177.904 28177.904 -1750.1218 -1750.1218 31000 -10455.843 -10455.843 -10542.619 -10542.619 335.83411 335.83411 28145.846 28145.846 1355.4802 1355.4802 Loop time of 8.7598 on 1 procs for 1000 steps with 2000 atoms Performance: 9.863 ns/day, 2.433 hours/ns, 114.158 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3565 | 8.3565 | 8.3565 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081842 | 0.081842 | 0.081842 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29076 | 0.29076 | 0.29076 | 0.0 | 3.32 Other | | 0.03072 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122662 ave 122662 max 122662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122662 Ave neighs/atom = 61.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.350893482154, Press = -0.41178035928442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10455.843 -10455.843 -10542.619 -10542.619 335.83411 335.83411 28145.846 28145.846 1355.4802 1355.4802 32000 -10453.971 -10453.971 -10538.747 -10538.747 328.09024 328.09024 28160.271 28160.271 -764.26339 -764.26339 Loop time of 8.65309 on 1 procs for 1000 steps with 2000 atoms Performance: 9.985 ns/day, 2.404 hours/ns, 115.566 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1791 | 8.1791 | 8.1791 | 0.0 | 94.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082173 | 0.082173 | 0.082173 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30301 | 0.30301 | 0.30301 | 0.0 | 3.50 Other | | 0.08874 | | | 1.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122800 ave 122800 max 122800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122800 Ave neighs/atom = 61.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.462243121984, Press = 2.0645181159311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10453.971 -10453.971 -10538.747 -10538.747 328.09024 328.09024 28160.271 28160.271 -764.26339 -764.26339 33000 -10456.065 -10456.065 -10541.555 -10541.555 330.85831 330.85831 28178.541 28178.541 -2167.8691 -2167.8691 Loop time of 8.58405 on 1 procs for 1000 steps with 2000 atoms Performance: 10.065 ns/day, 2.384 hours/ns, 116.495 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1527 | 8.1527 | 8.1527 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 1.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27525 | 0.27525 | 0.27525 | 0.0 | 3.21 Other | | 0.03072 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122810 ave 122810 max 122810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122810 Ave neighs/atom = 61.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.557574799125, Press = -1.74519921817883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10456.065 -10456.065 -10541.555 -10541.555 330.85831 330.85831 28178.541 28178.541 -2167.8691 -2167.8691 34000 -10452.079 -10452.079 -10537.961 -10537.961 332.3708 332.3708 28125.518 28125.518 1653.8743 1653.8743 Loop time of 8.52093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.140 ns/day, 2.367 hours/ns, 117.358 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1692 | 8.1692 | 8.1692 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052033 | 0.052033 | 0.052033 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24901 | 0.24901 | 0.24901 | 0.0 | 2.92 Other | | 0.05067 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3622 ave 3622 max 3622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122636 ave 122636 max 122636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122636 Ave neighs/atom = 61.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.68097552202, Press = 2.441903571799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10452.079 -10452.079 -10537.961 -10537.961 332.3708 332.3708 28125.518 28125.518 1653.8743 1653.8743 35000 -10452.088 -10452.088 -10539.777 -10539.777 339.36662 339.36662 28162.191 28162.191 -749.93432 -749.93432 Loop time of 8.85462 on 1 procs for 1000 steps with 2000 atoms Performance: 9.758 ns/day, 2.460 hours/ns, 112.935 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4825 | 8.4825 | 8.4825 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091847 | 0.091847 | 0.091847 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26948 | 0.26948 | 0.26948 | 0.0 | 3.04 Other | | 0.01078 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122860 ave 122860 max 122860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122860 Ave neighs/atom = 61.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72776733455, Press = 0.733118824916735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10452.088 -10452.088 -10539.777 -10539.777 339.36662 339.36662 28162.191 28162.191 -749.93432 -749.93432 36000 -10454.598 -10454.598 -10541.809 -10541.809 337.51299 337.51299 28156.657 28156.657 100.48046 100.48046 Loop time of 8.19266 on 1 procs for 1000 steps with 2000 atoms Performance: 10.546 ns/day, 2.276 hours/ns, 122.060 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8408 | 7.8408 | 7.8408 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081647 | 0.081647 | 0.081647 | 0.0 | 1.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 3.05 Other | | 0.02065 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3593 ave 3593 max 3593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122784 ave 122784 max 122784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122784 Ave neighs/atom = 61.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722012869689, Press = 0.619444253315788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10454.598 -10454.598 -10541.809 -10541.809 337.51299 337.51299 28156.657 28156.657 100.48046 100.48046 37000 -10451.675 -10451.675 -10540.486 -10540.486 343.70622 343.70622 28147.585 28147.585 1122.5189 1122.5189 Loop time of 8.57851 on 1 procs for 1000 steps with 2000 atoms Performance: 10.072 ns/day, 2.383 hours/ns, 116.570 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2967 | 8.2967 | 8.2967 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062075 | 0.062075 | 0.062075 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20909 | 0.20909 | 0.20909 | 0.0 | 2.44 Other | | 0.01063 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122822 ave 122822 max 122822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122822 Ave neighs/atom = 61.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720130964284, Press = -0.412724565654608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10451.675 -10451.675 -10540.486 -10540.486 343.70622 343.70622 28147.585 28147.585 1122.5189 1122.5189 38000 -10457.175 -10457.175 -10544.126 -10544.126 336.50847 336.50847 28177.868 28177.868 -1841.6004 -1841.6004 Loop time of 8.0885 on 1 procs for 1000 steps with 2000 atoms Performance: 10.682 ns/day, 2.247 hours/ns, 123.632 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.728 | 7.728 | 7.728 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10177 | 0.10177 | 0.10177 | 0.0 | 1.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 3.07 Other | | 0.01052 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122754 ave 122754 max 122754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122754 Ave neighs/atom = 61.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701268645733, Press = 2.08123364734534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10457.175 -10457.175 -10544.126 -10544.126 336.50847 336.50847 28177.868 28177.868 -1841.6004 -1841.6004 39000 -10453.652 -10453.652 -10541.049 -10541.049 338.23469 338.23469 28130.512 28130.512 2027.2345 2027.2345 Loop time of 7.41805 on 1 procs for 1000 steps with 2000 atoms Performance: 11.647 ns/day, 2.061 hours/ns, 134.806 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.178 | 7.178 | 7.178 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20802 | 0.20802 | 0.20802 | 0.0 | 2.80 Other | | 0.01054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3575 ave 3575 max 3575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122644 ave 122644 max 122644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122644 Ave neighs/atom = 61.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.648932448915, Press = -0.25253322192846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10453.652 -10453.652 -10541.049 -10541.049 338.23469 338.23469 28130.512 28130.512 2027.2345 2027.2345 40000 -10455.742 -10455.742 -10541.947 -10541.947 333.62061 333.62061 28198.46 28198.46 -3742.0801 -3742.0801 Loop time of 7.75308 on 1 procs for 1000 steps with 2000 atoms Performance: 11.144 ns/day, 2.154 hours/ns, 128.981 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3733 | 7.3733 | 7.3733 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04143 | 0.04143 | 0.04143 | 0.0 | 0.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31336 | 0.31336 | 0.31336 | 0.0 | 4.04 Other | | 0.02495 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122822 ave 122822 max 122822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122822 Ave neighs/atom = 61.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.646838062834, Press = 1.74279139043611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10455.742 -10455.742 -10541.947 -10541.947 333.62061 333.62061 28198.46 28198.46 -3742.0801 -3742.0801 41000 -10452.432 -10452.432 -10538.931 -10538.931 334.76242 334.76242 28137.952 28137.952 1369.2569 1369.2569 Loop time of 7.2214 on 1 procs for 1000 steps with 2000 atoms Performance: 11.964 ns/day, 2.006 hours/ns, 138.477 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9667 | 6.9667 | 6.9667 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22248 | 0.22248 | 0.22248 | 0.0 | 3.08 Other | | 0.01071 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122622 ave 122622 max 122622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122622 Ave neighs/atom = 61.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669685063863, Press = -0.512108791932212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10452.432 -10452.432 -10538.931 -10538.931 334.76242 334.76242 28137.952 28137.952 1369.2569 1369.2569 42000 -10451.795 -10451.795 -10541.106 -10541.106 345.64167 345.64167 28165.593 28165.593 -714.07043 -714.07043 Loop time of 7.91866 on 1 procs for 1000 steps with 2000 atoms Performance: 10.911 ns/day, 2.200 hours/ns, 126.284 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5778 | 7.5778 | 7.5778 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041519 | 0.041519 | 0.041519 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24898 | 0.24898 | 0.24898 | 0.0 | 3.14 Other | | 0.05037 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3587 ave 3587 max 3587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122812 ave 122812 max 122812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122812 Ave neighs/atom = 61.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709861374757, Press = 0.726049950326933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10451.795 -10451.795 -10541.106 -10541.106 345.64167 345.64167 28165.593 28165.593 -714.07043 -714.07043 43000 -10456.648 -10456.648 -10541.91 -10541.91 329.97445 329.97445 28165.034 28165.034 -482.24346 -482.24346 Loop time of 7.7209 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.519 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4672 | 7.4672 | 7.4672 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062229 | 0.062229 | 0.062229 | 0.0 | 0.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18081 | 0.18081 | 0.18081 | 0.0 | 2.34 Other | | 0.01061 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122772 ave 122772 max 122772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122772 Ave neighs/atom = 61.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786596942145, Press = 1.29721812463682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10456.648 -10456.648 -10541.91 -10541.91 329.97445 329.97445 28165.034 28165.034 -482.24346 -482.24346 44000 -10451.323 -10451.323 -10540.276 -10540.276 344.25693 344.25693 28155.113 28155.113 0.63198743 0.63198743 Loop time of 7.70303 on 1 procs for 1000 steps with 2000 atoms Performance: 11.216 ns/day, 2.140 hours/ns, 129.819 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4523 | 7.4523 | 7.4523 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081098 | 0.081098 | 0.081098 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15909 | 0.15909 | 0.15909 | 0.0 | 2.07 Other | | 0.01054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3538 ave 3538 max 3538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122784 ave 122784 max 122784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122784 Ave neighs/atom = 61.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848190677195, Press = 0.158838786014188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10451.323 -10451.323 -10540.276 -10540.276 344.25693 344.25693 28155.113 28155.113 0.63198743 0.63198743 45000 -10453.997 -10453.997 -10541.113 -10541.113 337.14675 337.14675 28176.426 28176.426 -2234.3097 -2234.3097 Loop time of 7.85168 on 1 procs for 1000 steps with 2000 atoms Performance: 11.004 ns/day, 2.181 hours/ns, 127.361 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5695 | 7.5695 | 7.5695 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061537 | 0.061537 | 0.061537 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21004 | 0.21004 | 0.21004 | 0.0 | 2.68 Other | | 0.01061 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122762 ave 122762 max 122762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122762 Ave neighs/atom = 61.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825145380347, Press = 0.355937848319739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10453.997 -10453.997 -10541.113 -10541.113 337.14675 337.14675 28176.426 28176.426 -2234.3097 -2234.3097 46000 -10457.11 -10457.11 -10543.353 -10543.353 333.76928 333.76928 28124.158 28124.158 2579.4769 2579.4769 Loop time of 7.65302 on 1 procs for 1000 steps with 2000 atoms Performance: 11.290 ns/day, 2.126 hours/ns, 130.667 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.411 | 7.411 | 7.411 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16979 | 0.16979 | 0.16979 | 0.0 | 2.22 Other | | 0.03077 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122740 ave 122740 max 122740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122740 Ave neighs/atom = 61.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.78991354574, Press = 0.438891534403331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10457.11 -10457.11 -10543.353 -10543.353 333.76928 333.76928 28124.158 28124.158 2579.4769 2579.4769 47000 -10452.69 -10452.69 -10537.865 -10537.865 329.63419 329.63419 28160.859 28160.859 -364.60524 -364.60524 Loop time of 7.31899 on 1 procs for 1000 steps with 2000 atoms Performance: 11.805 ns/day, 2.033 hours/ns, 136.631 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1377 | 7.1377 | 7.1377 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041436 | 0.041436 | 0.041436 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 1.77 Other | | 0.01055 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3573 ave 3573 max 3573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122900 ave 122900 max 122900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122900 Ave neighs/atom = 61.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755893785815, Press = 2.43578741360831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10452.69 -10452.69 -10537.865 -10537.865 329.63419 329.63419 28160.859 28160.859 -364.60524 -364.60524 48000 -10449.426 -10449.426 -10536.827 -10536.827 338.24939 338.24939 28136.22 28136.22 1218.8362 1218.8362 Loop time of 7.39517 on 1 procs for 1000 steps with 2000 atoms Performance: 11.683 ns/day, 2.054 hours/ns, 135.223 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1342 | 7.1342 | 7.1342 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041469 | 0.041469 | 0.041469 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18901 | 0.18901 | 0.18901 | 0.0 | 2.56 Other | | 0.0305 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3604 ave 3604 max 3604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122746 ave 122746 max 122746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122746 Ave neighs/atom = 61.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774692691227, Press = -0.194381790950258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10449.426 -10449.426 -10536.827 -10536.827 338.24939 338.24939 28136.22 28136.22 1218.8362 1218.8362 49000 -10454.89 -10454.89 -10540.62 -10540.62 331.78575 331.78575 28147.86 28147.86 673.81313 673.81313 Loop time of 7.63899 on 1 procs for 1000 steps with 2000 atoms Performance: 11.310 ns/day, 2.122 hours/ns, 130.907 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2758 | 7.2758 | 7.2758 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081546 | 0.081546 | 0.081546 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 3.29 Other | | 0.03065 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122822 ave 122822 max 122822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122822 Ave neighs/atom = 61.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840273047801, Press = 1.43737078120317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10454.89 -10454.89 -10540.62 -10540.62 331.78575 331.78575 28147.86 28147.86 673.81313 673.81313 50000 -10448.99 -10448.99 -10537.603 -10537.603 342.94192 342.94192 28144.698 28144.698 1335.9121 1335.9121 Loop time of 6.75845 on 1 procs for 1000 steps with 2000 atoms Performance: 12.784 ns/day, 1.877 hours/ns, 147.963 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4118 | 6.4118 | 6.4118 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11657 | 0.11657 | 0.11657 | 0.0 | 1.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2196 | 0.2196 | 0.2196 | 0.0 | 3.25 Other | | 0.01048 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122750 ave 122750 max 122750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122750 Ave neighs/atom = 61.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908497214166, Press = -0.349801717897293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10448.99 -10448.99 -10537.603 -10537.603 342.94192 342.94192 28144.698 28144.698 1335.9121 1335.9121 51000 -10456.451 -10456.451 -10542.95 -10542.95 334.76367 334.76367 28194.129 28194.129 -2994.4784 -2994.4784 Loop time of 7.00045 on 1 procs for 1000 steps with 2000 atoms Performance: 12.342 ns/day, 1.945 hours/ns, 142.848 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.777 | 6.777 | 6.777 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19161 | 0.19161 | 0.19161 | 0.0 | 2.74 Other | | 0.01051 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3613 ave 3613 max 3613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122804 ave 122804 max 122804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122804 Ave neighs/atom = 61.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924288339277, Press = 2.1551151927824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10456.451 -10456.451 -10542.95 -10542.95 334.76367 334.76367 28194.129 28194.129 -2994.4784 -2994.4784 52000 -10452.04 -10452.04 -10538.244 -10538.244 333.6173 333.6173 28144.588 28144.588 799.20758 799.20758 Loop time of 6.7203 on 1 procs for 1000 steps with 2000 atoms Performance: 12.857 ns/day, 1.867 hours/ns, 148.803 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4474 | 6.4474 | 6.4474 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24103 | 0.24103 | 0.24103 | 0.0 | 3.59 Other | | 0.01059 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122570 ave 122570 max 122570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122570 Ave neighs/atom = 61.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941357702384, Press = -0.767776045223444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10452.04 -10452.04 -10538.244 -10538.244 333.6173 333.6173 28144.588 28144.588 799.20758 799.20758 53000 -10457.244 -10457.244 -10542.985 -10542.985 331.8268 331.8268 28150.461 28150.461 449.3928 449.3928 Loop time of 7.00069 on 1 procs for 1000 steps with 2000 atoms Performance: 12.342 ns/day, 1.945 hours/ns, 142.843 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7384 | 6.7384 | 6.7384 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081536 | 0.081536 | 0.081536 | 0.0 | 1.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13021 | 0.13021 | 0.13021 | 0.0 | 1.86 Other | | 0.05056 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3614 ave 3614 max 3614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122834 ave 122834 max 122834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122834 Ave neighs/atom = 61.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940042235628, Press = 1.09872483239377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10457.244 -10457.244 -10542.985 -10542.985 331.8268 331.8268 28150.461 28150.461 449.3928 449.3928 54000 -10454.057 -10454.057 -10541.45 -10541.45 338.21731 338.21731 28147.699 28147.699 759.11562 759.11562 Loop time of 6.97142 on 1 procs for 1000 steps with 2000 atoms Performance: 12.393 ns/day, 1.937 hours/ns, 143.443 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7387 | 6.7387 | 6.7387 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041174 | 0.041174 | 0.041174 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 2.31 Other | | 0.03062 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122780 ave 122780 max 122780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122780 Ave neighs/atom = 61.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.987983385991, Press = -0.390605148786273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10454.057 -10454.057 -10541.45 -10541.45 338.21731 338.21731 28147.699 28147.699 759.11562 759.11562 55000 -10454.565 -10454.565 -10540.126 -10540.126 331.13113 331.13113 28122.012 28122.012 2399.6826 2399.6826 Loop time of 7.17632 on 1 procs for 1000 steps with 2000 atoms Performance: 12.040 ns/day, 1.993 hours/ns, 139.347 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8729 | 6.8729 | 6.8729 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 3.50 Other | | 0.03074 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122802 ave 122802 max 122802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122802 Ave neighs/atom = 61.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016482094056, Press = 1.11238112821487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10454.565 -10454.565 -10540.126 -10540.126 331.13113 331.13113 28122.012 28122.012 2399.6826 2399.6826 56000 -10456.719 -10456.719 -10543.173 -10543.173 334.58551 334.58551 28215.278 28215.278 -4731.516 -4731.516 Loop time of 6.84073 on 1 procs for 1000 steps with 2000 atoms Performance: 12.630 ns/day, 1.900 hours/ns, 146.183 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5184 | 6.5184 | 6.5184 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081417 | 0.081417 | 0.081417 | 0.0 | 1.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23037 | 0.23037 | 0.23037 | 0.0 | 3.37 Other | | 0.01047 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3594 ave 3594 max 3594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122930 ave 122930 max 122930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122930 Ave neighs/atom = 61.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.051700596857, Press = 1.13871634876946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10456.719 -10456.719 -10543.173 -10543.173 334.58551 334.58551 28215.278 28215.278 -4731.516 -4731.516 57000 -10453.986 -10453.986 -10540.1 -10540.1 333.26975 333.26975 28136.251 28136.251 1831.1507 1831.1507 Loop time of 7.102 on 1 procs for 1000 steps with 2000 atoms Performance: 12.166 ns/day, 1.973 hours/ns, 140.805 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7795 | 6.7795 | 6.7795 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 0.86 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23073 | 0.23073 | 0.23073 | 0.0 | 3.25 Other | | 0.03053 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3568 ave 3568 max 3568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122658 ave 122658 max 122658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122658 Ave neighs/atom = 61.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986704383477, Press = 0.328518696997342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10453.986 -10453.986 -10540.1 -10540.1 333.26975 333.26975 28136.251 28136.251 1831.1507 1831.1507 58000 -10454.562 -10454.562 -10539.911 -10539.911 330.31231 330.31231 28165.23 28165.23 -1094.1624 -1094.1624 Loop time of 6.72296 on 1 procs for 1000 steps with 2000 atoms Performance: 12.851 ns/day, 1.867 hours/ns, 148.744 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4604 | 6.4604 | 6.4604 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041385 | 0.041385 | 0.041385 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 2.54 Other | | 0.05053 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3599 ave 3599 max 3599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122958 ave 122958 max 122958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122958 Ave neighs/atom = 61.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.980819825138, Press = 0.441964170534297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10454.562 -10454.562 -10539.911 -10539.911 330.31231 330.31231 28165.23 28165.23 -1094.1624 -1094.1624 59000 -10453.26 -10453.26 -10539.888 -10539.888 335.25974 335.25974 28156.092 28156.092 -297.80911 -297.80911 Loop time of 6.71836 on 1 procs for 1000 steps with 2000 atoms Performance: 12.860 ns/day, 1.866 hours/ns, 148.846 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4567 | 6.4567 | 6.4567 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041241 | 0.041241 | 0.041241 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 2.23 Other | | 0.07047 | | | 1.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.986356635322, Press = 0.471275877296488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10453.26 -10453.26 -10539.888 -10539.888 335.25974 335.25974 28156.092 28156.092 -297.80911 -297.80911 60000 -10454.801 -10454.801 -10540.373 -10540.373 331.17213 331.17213 28114.092 28114.092 3494.4598 3494.4598 Loop time of 6.89591 on 1 procs for 1000 steps with 2000 atoms Performance: 12.529 ns/day, 1.916 hours/ns, 145.014 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6904 | 6.6904 | 6.6904 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05122 | 0.05122 | 0.05122 | 0.0 | 0.74 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 1.79 Other | | 0.03055 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122808 ave 122808 max 122808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122808 Ave neighs/atom = 61.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04905051152, Press = 1.26589785915359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10454.801 -10454.801 -10540.373 -10540.373 331.17213 331.17213 28114.092 28114.092 3494.4598 3494.4598 61000 -10454.935 -10454.935 -10540.106 -10540.106 329.61796 329.61796 28204.714 28204.714 -4319.0044 -4319.0044 Loop time of 6.91393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.497 ns/day, 1.921 hours/ns, 144.635 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6701 | 6.6701 | 6.6701 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 2.48 Other | | 0.05067 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3667 ave 3667 max 3667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122894 ave 122894 max 122894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122894 Ave neighs/atom = 61.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.064351034826, Press = 0.303905561671061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10454.935 -10454.935 -10540.106 -10540.106 329.61796 329.61796 28204.714 28204.714 -4319.0044 -4319.0044 62000 -10454.507 -10454.507 -10539.444 -10539.444 328.71193 328.71193 28118.974 28118.974 2573.1701 2573.1701 Loop time of 7.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 11.923 ns/day, 2.013 hours/ns, 137.992 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9846 | 6.9846 | 6.9846 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061178 | 0.061178 | 0.061178 | 0.0 | 0.84 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 2.35 Other | | 0.03059 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3590 ave 3590 max 3590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122580 ave 122580 max 122580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122580 Ave neighs/atom = 61.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.067694338951, Press = 0.96075459182366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10454.507 -10454.507 -10539.444 -10539.444 328.71193 328.71193 28118.974 28118.974 2573.1701 2573.1701 63000 -10462.218 -10462.218 -10543.74 -10543.74 315.49968 315.49968 28188.818 28188.818 -2817.9302 -2817.9302 Loop time of 7.06234 on 1 procs for 1000 steps with 2000 atoms Performance: 12.234 ns/day, 1.962 hours/ns, 141.596 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7799 | 6.7799 | 6.7799 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 2.70 Other | | 0.05055 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122854 ave 122854 max 122854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122854 Ave neighs/atom = 61.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.010699682237, Press = 0.620808722114006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10462.218 -10462.218 -10543.74 -10543.74 315.49968 315.49968 28188.818 28188.818 -2817.9302 -2817.9302 64000 -10453.826 -10453.826 -10540.038 -10540.038 333.64876 333.64876 28135.194 28135.194 1494.5967 1494.5967 Loop time of 7.14093 on 1 procs for 1000 steps with 2000 atoms Performance: 12.099 ns/day, 1.984 hours/ns, 140.038 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7949 | 6.7949 | 6.7949 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3141 | 0.3141 | 0.3141 | 0.0 | 4.40 Other | | 0.0107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122642 ave 122642 max 122642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122642 Ave neighs/atom = 61.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.017108587068, Press = -0.215519087803077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10453.826 -10453.826 -10540.038 -10540.038 333.64876 333.64876 28135.194 28135.194 1494.5967 1494.5967 65000 -10452.124 -10452.124 -10538.12 -10538.12 332.81439 332.81439 28150.554 28150.554 -48.103477 -48.103477 Loop time of 6.85537 on 1 procs for 1000 steps with 2000 atoms Performance: 12.603 ns/day, 1.904 hours/ns, 145.871 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6183 | 6.6183 | 6.6183 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021193 | 0.021193 | 0.021193 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18537 | 0.18537 | 0.18537 | 0.0 | 2.70 Other | | 0.03051 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3597 ave 3597 max 3597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122784 ave 122784 max 122784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122784 Ave neighs/atom = 61.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.041397541124, Press = 0.999635239444388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10452.124 -10452.124 -10538.12 -10538.12 332.81439 332.81439 28150.554 28150.554 -48.103477 -48.103477 66000 -10455.696 -10455.696 -10542.799 -10542.799 337.09769 337.09769 28124.676 28124.676 2576.1203 2576.1203 Loop time of 7.1117 on 1 procs for 1000 steps with 2000 atoms Performance: 12.149 ns/day, 1.975 hours/ns, 140.613 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8692 | 6.8692 | 6.8692 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19079 | 0.19079 | 0.19079 | 0.0 | 2.68 Other | | 0.03049 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122834 ave 122834 max 122834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122834 Ave neighs/atom = 61.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.091560101662, Press = 0.216970562198545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10455.696 -10455.696 -10542.799 -10542.799 337.09769 337.09769 28124.676 28124.676 2576.1203 2576.1203 67000 -10456.272 -10456.272 -10540.742 -10540.742 326.90688 326.90688 28202.583 28202.583 -4314.1665 -4314.1665 Loop time of 6.79579 on 1 procs for 1000 steps with 2000 atoms Performance: 12.714 ns/day, 1.888 hours/ns, 147.150 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4473 | 6.4473 | 6.4473 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088824 | 0.088824 | 0.088824 | 0.0 | 1.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24905 | 0.24905 | 0.24905 | 0.0 | 3.66 Other | | 0.01059 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122914 ave 122914 max 122914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122914 Ave neighs/atom = 61.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.103981704762, Press = 1.38543499933311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10456.272 -10456.272 -10540.742 -10540.742 326.90688 326.90688 28202.583 28202.583 -4314.1665 -4314.1665 68000 -10454.657 -10454.657 -10540.281 -10540.281 331.37208 331.37208 28138.606 28138.606 1967.4746 1967.4746 Loop time of 6.96696 on 1 procs for 1000 steps with 2000 atoms Performance: 12.401 ns/day, 1.935 hours/ns, 143.535 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7055 | 6.7055 | 6.7055 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 3.01 Other | | 0.01036 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3572 ave 3572 max 3572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122610 ave 122610 max 122610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122610 Ave neighs/atom = 61.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.053014645224, Press = -0.372043027745295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10454.657 -10454.657 -10540.281 -10540.281 331.37208 331.37208 28138.606 28138.606 1967.4746 1967.4746 69000 -10455.886 -10455.886 -10542.512 -10542.512 335.25144 335.25144 28146.62 28146.62 859.57443 859.57443 Loop time of 7.38821 on 1 procs for 1000 steps with 2000 atoms Performance: 11.694 ns/day, 2.052 hours/ns, 135.351 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1051 | 7.1051 | 7.1051 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21129 | 0.21129 | 0.21129 | 0.0 | 2.86 Other | | 0.03062 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122796 ave 122796 max 122796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122796 Ave neighs/atom = 61.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.055500598259, Press = 1.13130754091111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10455.886 -10455.886 -10542.512 -10542.512 335.25144 335.25144 28146.62 28146.62 859.57443 859.57443 70000 -10455.117 -10455.117 -10542.029 -10542.029 336.35705 336.35705 28187.74 28187.74 -2441.6603 -2441.6603 Loop time of 7.01642 on 1 procs for 1000 steps with 2000 atoms Performance: 12.314 ns/day, 1.949 hours/ns, 142.523 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6943 | 6.6943 | 6.6943 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041532 | 0.041532 | 0.041532 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 3.56 Other | | 0.03063 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122788 ave 122788 max 122788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122788 Ave neighs/atom = 61.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 28154.5521987126 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0