# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.163879469037056*${_u_distance} variable latticeconst_converted equal 3.163879469037056*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16387946903706 Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.638795 31.638795 31.638795) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31670.855213091 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31670.855213091/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31670.855213091/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31670.855213091/(1*1*${_u_distance}) variable V0_metal equal 31670.855213091/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31670.855213091*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31670.855213091 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17239.085 -17239.085 -17320 -17320 313.15 313.15 31670.855 31670.855 2728.8782 2728.8782 1000 -17155.932 -17155.932 -17238.727 -17238.727 320.42638 320.42638 31779.963 31779.963 1371.7209 1371.7209 Loop time of 59.794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.609 hours/ns, 16.724 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.652 | 59.652 | 59.652 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026088 | 0.026088 | 0.026088 | 0.0 | 0.04 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17155.932 -17155.932 -17238.727 -17238.727 320.42638 320.42638 31779.963 31779.963 1371.7209 1371.7209 2000 -17155.459 -17155.459 -17234.924 -17234.924 307.54134 307.54134 31817.875 31817.875 -2050.8925 -2050.8925 Loop time of 56.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.405 | 56.405 | 56.405 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.05 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.22 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17155.459 -17155.459 -17234.924 -17234.924 307.54134 307.54134 31817.875 31817.875 -2050.8925 -2050.8925 3000 -17157.825 -17157.825 -17244.48 -17244.48 335.36301 335.36301 31792.109 31792.109 -695.03229 -695.03229 Loop time of 49.0976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.638 hours/ns, 20.368 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.916 | 48.916 | 48.916 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.25 Other | | 0.03088 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17157.825 -17157.825 -17244.48 -17244.48 335.36301 335.36301 31792.109 31792.109 -695.03229 -695.03229 4000 -17156.009 -17156.009 -17231.538 -17231.538 292.30501 292.30501 31753.822 31753.822 4493.088 4493.088 Loop time of 53.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.808 hours/ns, 18.759 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.061 | 53.061 | 53.061 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031144 | 0.031144 | 0.031144 | 0.0 | 0.06 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.34 Other | | 0.03352 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17156.009 -17156.009 -17231.538 -17231.538 292.30501 292.30501 31753.822 31753.822 4493.088 4493.088 5000 -17156.874 -17156.874 -17239.793 -17239.793 320.90663 320.90663 31819.604 31819.604 -2646.5344 -2646.5344 Loop time of 53.0982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.749 hours/ns, 18.833 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.915 | 52.915 | 52.915 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.28 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.497973939522, Press = 182.260220422631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17156.874 -17156.874 -17239.793 -17239.793 320.90663 320.90663 31819.604 31819.604 -2646.5344 -2646.5344 6000 -17155.889 -17155.889 -17239.486 -17239.486 323.5297 323.5297 31819.477 31819.477 -2884.6403 -2884.6403 Loop time of 52.5159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.645 ns/day, 14.588 hours/ns, 19.042 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.319 | 52.319 | 52.319 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.27 Other | | 0.01196 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.72591842317, Press = -31.7535734845609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17155.889 -17155.889 -17239.486 -17239.486 323.5297 323.5297 31819.477 31819.477 -2884.6403 -2884.6403 7000 -17157.813 -17157.813 -17233.529 -17233.529 293.03154 293.03154 31765.108 31765.108 3079.2512 3079.2512 Loop time of 51.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.276 hours/ns, 19.458 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.214 | 51.214 | 51.214 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.23 Other | | 0.031 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.499144779573, Press = 0.426320628217752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17157.813 -17157.813 -17233.529 -17233.529 293.03154 293.03154 31765.108 31765.108 3079.2512 3079.2512 8000 -17156.026 -17156.026 -17243.855 -17243.855 339.90796 339.90796 31816.281 31816.281 -2718.2053 -2718.2053 Loop time of 52.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.552 hours/ns, 19.088 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.206 | 52.206 | 52.206 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.1459 | 0.1459 | 0.1459 | 0.0 | 0.28 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.990377766885, Press = -14.0245206393433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17156.026 -17156.026 -17243.855 -17243.855 339.90796 339.90796 31816.281 31816.281 -2718.2053 -2718.2053 9000 -17156.7 -17156.7 -17237.728 -17237.728 313.58549 313.58549 31829.197 31829.197 -3529.7306 -3529.7306 Loop time of 52.3145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.532 hours/ns, 19.115 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.105 | 52.105 | 52.105 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046785 | 0.046785 | 0.046785 | 0.0 | 0.09 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.29 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033118185162, Press = -6.96703517167814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17156.7 -17156.7 -17237.728 -17237.728 313.58549 313.58549 31829.197 31829.197 -3529.7306 -3529.7306 10000 -17152.979 -17152.979 -17235.294 -17235.294 318.56854 318.56854 31760.963 31760.963 3516.1642 3516.1642 Loop time of 50.5602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.778 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.374 | 50.374 | 50.374 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 0.13 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.22 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.951788140881, Press = -1.01961924580925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17152.979 -17152.979 -17235.294 -17235.294 318.56854 318.56854 31760.963 31760.963 3516.1642 3516.1642 11000 -17156.657 -17156.657 -17236.239 -17236.239 307.98948 307.98948 31811.043 31811.043 -1490.6492 -1490.6492 Loop time of 49.995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.728 ns/day, 13.888 hours/ns, 20.002 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.825 | 49.825 | 49.825 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04561 | 0.04561 | 0.04561 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.23 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.239375801998, Press = 6.88685329287659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17156.657 -17156.657 -17236.239 -17236.239 307.98948 307.98948 31811.043 31811.043 -1490.6492 -1490.6492 12000 -17156.182 -17156.182 -17235.516 -17235.516 307.03038 307.03038 31838.727 31838.727 -4313.7101 -4313.7101 Loop time of 48.4336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.285 | 48.285 | 48.285 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028201 | 0.028201 | 0.028201 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10941 | 0.10941 | 0.10941 | 0.0 | 0.23 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.363307404584, Press = -9.49375254176808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17156.182 -17156.182 -17235.516 -17235.516 307.03038 307.03038 31838.727 31838.727 -4313.7101 -4313.7101 13000 -17158.881 -17158.881 -17238.688 -17238.688 308.86364 308.86364 31751.495 31751.495 3982.0165 3982.0165 Loop time of 49.7437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.737 ns/day, 13.818 hours/ns, 20.103 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.574 | 49.574 | 49.574 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.26 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.157446162679, Press = -0.765393062538825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17158.881 -17158.881 -17238.688 -17238.688 308.86364 308.86364 31751.495 31751.495 3982.0165 3982.0165 14000 -17158.952 -17158.952 -17239.772 -17239.772 312.77965 312.77965 31792.706 31792.706 -211.7347 -211.7347 Loop time of 49.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.619 hours/ns, 20.396 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.903 | 48.903 | 48.903 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.089589 | 0.089589 | 0.089589 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84678272985, Press = 5.25545406837505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17158.952 -17158.952 -17239.772 -17239.772 312.77965 312.77965 31792.706 31792.706 -211.7347 -211.7347 15000 -17157.687 -17157.687 -17236.854 -17236.854 306.38644 306.38644 31804.203 31804.203 -1034.0015 -1034.0015 Loop time of 48.202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.792 ns/day, 13.389 hours/ns, 20.746 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.036 | 48.036 | 48.036 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.27 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881328383372, Press = 2.65932331041233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17157.687 -17157.687 -17236.854 -17236.854 306.38644 306.38644 31804.203 31804.203 -1034.0015 -1034.0015 16000 -17152.326 -17152.326 -17240.519 -17240.519 341.31804 341.31804 31762.625 31762.625 2978.611 2978.611 Loop time of 45.5634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.656 hours/ns, 21.947 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.397 | 45.397 | 45.397 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025696 | 0.025696 | 0.025696 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.12968 | 0.12968 | 0.12968 | 0.0 | 0.28 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892372124258, Press = -4.00746457344423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17152.326 -17152.326 -17240.519 -17240.519 341.31804 341.31804 31762.625 31762.625 2978.611 2978.611 17000 -17156.819 -17156.819 -17236.887 -17236.887 309.86902 309.86902 31783.899 31783.899 1012.4628 1012.4628 Loop time of 43.0638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.962 hours/ns, 23.221 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.938 | 42.938 | 42.938 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08909 | 0.08909 | 0.08909 | 0.0 | 0.21 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87611602801, Press = 0.735018174114975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17156.819 -17156.819 -17236.887 -17236.887 309.86902 309.86902 31783.899 31783.899 1012.4628 1012.4628 18000 -17157.446 -17157.446 -17237.329 -17237.329 309.1568 309.1568 31791.498 31791.498 146.55637 146.55637 Loop time of 43.4546 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.013 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.309 | 43.309 | 43.309 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045661 | 0.045661 | 0.045661 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.0891 | 0.0891 | 0.0891 | 0.0 | 0.21 Other | | 0.01098 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926276645069, Press = 2.70242399594189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17157.446 -17157.446 -17237.329 -17237.329 309.1568 309.1568 31791.498 31791.498 146.55637 146.55637 19000 -17159.185 -17159.185 -17237.099 -17237.099 301.53396 301.53396 31792.683 31792.683 10.916375 10.916375 Loop time of 42.2263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.730 hours/ns, 23.682 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.065 | 42.065 | 42.065 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.29 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.093973480757, Press = -3.74450927912853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17159.185 -17159.185 -17237.099 -17237.099 301.53396 301.53396 31792.683 31792.683 10.916375 10.916375 20000 -17156.117 -17156.117 -17234.322 -17234.322 302.66347 302.66347 31825.881 31825.881 -2930.6321 -2930.6321 Loop time of 40.352 on 1 procs for 1000 steps with 2000 atoms Performance: 2.141 ns/day, 11.209 hours/ns, 24.782 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.227 | 40.227 | 40.227 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 0.06 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08906 | 0.08906 | 0.08906 | 0.0 | 0.22 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.143456838078, Press = 2.11153490499245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17156.117 -17156.117 -17234.322 -17234.322 302.66347 302.66347 31825.881 31825.881 -2930.6321 -2930.6321 21000 -17161.31 -17161.31 -17236.468 -17236.468 290.86934 290.86934 31805.271 31805.271 -1281.6651 -1281.6651 Loop time of 40.5661 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.268 hours/ns, 24.651 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.44 | 40.44 | 40.44 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 0.06 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.08913 | 0.08913 | 0.08913 | 0.0 | 0.22 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890.0 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099204785231, Press = -4.38850262171643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17161.31 -17161.31 -17236.468 -17236.468 290.86934 290.86934 31805.271 31805.271 -1281.6651 -1281.6651 22000 -17154.789 -17154.789 -17234.795 -17234.795 309.63218 309.63218 31776.861 31776.861 1974.5327 1974.5327 Loop time of 40.9081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.363 hours/ns, 24.445 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.778 | 40.778 | 40.778 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.093127 | 0.093127 | 0.093127 | 0.0 | 0.23 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909798519998, Press = 2.2734735735527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17154.789 -17154.789 -17234.795 -17234.795 309.63218 309.63218 31776.861 31776.861 1974.5327 1974.5327 23000 -17158.996 -17158.996 -17235.588 -17235.588 296.4186 296.4186 31823.795 31823.795 -2830.6998 -2830.6998 Loop time of 43.8949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.968 ns/day, 12.193 hours/ns, 22.782 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.764 | 43.764 | 43.764 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026619 | 0.026619 | 0.026619 | 0.0 | 0.06 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.093227 | 0.093227 | 0.093227 | 0.0 | 0.21 Other | | 0.01143 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92826839431, Press = 2.80927599236504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17158.996 -17158.996 -17235.588 -17235.588 296.4186 296.4186 31823.795 31823.795 -2830.6998 -2830.6998 24000 -17156.564 -17156.564 -17240.734 -17240.734 325.74595 325.74595 31805.26 31805.26 -1428.694 -1428.694 Loop time of 41.0418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.365 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.91 | 40.91 | 40.91 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031492 | 0.031492 | 0.031492 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089696 | 0.089696 | 0.089696 | 0.0 | 0.22 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127888.0 ave 127888 max 127888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127888 Ave neighs/atom = 63.944000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.072102878599, Press = -1.311103475034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17156.564 -17156.564 -17240.734 -17240.734 325.74595 325.74595 31805.26 31805.26 -1428.694 -1428.694 25000 -17154.65 -17154.65 -17235.629 -17235.629 313.39649 313.39649 31774.836 31774.836 1987.4477 1987.4477 Loop time of 40.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.428 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.789 | 40.789 | 40.789 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045662 | 0.045662 | 0.045662 | 0.0 | 0.11 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.089748 | 0.089748 | 0.089748 | 0.0 | 0.22 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.044133239046, Press = -0.593009254910622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17154.65 -17154.65 -17235.629 -17235.629 313.39649 313.39649 31774.836 31774.836 1987.4477 1987.4477 26000 -17160.312 -17160.312 -17239.911 -17239.911 308.05571 308.05571 31808.2 31808.2 -1845.1172 -1845.1172 Loop time of 43.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 2.007 ns/day, 11.961 hours/ns, 23.224 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.813 | 42.813 | 42.813 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045738 | 0.045738 | 0.045738 | 0.0 | 0.11 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18916 | 0.18916 | 0.18916 | 0.0 | 0.44 Other | | 0.01136 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935299350869, Press = 3.32276198633422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17160.312 -17160.312 -17239.911 -17239.911 308.05571 308.05571 31808.2 31808.2 -1845.1172 -1845.1172 27000 -17155.587 -17155.587 -17238.212 -17238.212 319.76755 319.76755 31783.857 31783.857 922.93468 922.93468 Loop time of 41.5872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.421 | 41.421 | 41.421 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.26 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870114680258, Press = -0.340021200666597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17155.587 -17155.587 -17238.212 -17238.212 319.76755 319.76755 31783.857 31783.857 922.93468 922.93468 28000 -17160.661 -17160.661 -17238.463 -17238.463 301.10539 301.10539 31792.314 31792.314 -100.43421 -100.43421 Loop time of 40.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 2.126 ns/day, 11.291 hours/ns, 24.601 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.48 | 40.48 | 40.48 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.28 Other | | 0.03092 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785547886829, Press = -0.0305193858475084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17160.661 -17160.661 -17238.463 -17238.463 301.10539 301.10539 31792.314 31792.314 -100.43421 -100.43421 29000 -17155.876 -17155.876 -17241.496 -17241.496 331.35833 331.35833 31774.694 31774.694 1656.4269 1656.4269 Loop time of 41.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.351 | 41.351 | 41.351 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.26 Other | | 0.01078 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.687271731687, Press = 1.7612100410175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17155.876 -17155.876 -17241.496 -17241.496 331.35833 331.35833 31774.694 31774.694 1656.4269 1656.4269 30000 -17156.588 -17156.588 -17245.789 -17245.789 345.21747 345.21747 31801.583 31801.583 -1540.6976 -1540.6976 Loop time of 42.6435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.845 hours/ns, 23.450 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.518 | 42.518 | 42.518 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.089212 | 0.089212 | 0.089212 | 0.0 | 0.21 Other | | 0.01084 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127958.0 ave 127958 max 127958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127958 Ave neighs/atom = 63.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.664355187678, Press = 0.365633617771645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17156.588 -17156.588 -17245.789 -17245.789 345.21747 345.21747 31801.583 31801.583 -1540.6976 -1540.6976 31000 -17158.245 -17158.245 -17234.571 -17234.571 295.39128 295.39128 31760.767 31760.767 3274.8718 3274.8718 Loop time of 41.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.927 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.643 | 41.643 | 41.643 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 0.06 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.27 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.58172035016, Press = 0.940362629701559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17158.245 -17158.245 -17234.571 -17234.571 295.39128 295.39128 31760.767 31760.767 3274.8718 3274.8718 32000 -17157.774 -17157.774 -17242.053 -17242.053 326.16901 326.16901 31806.231 31806.231 -1729.357 -1729.357 Loop time of 40.8072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.335 hours/ns, 24.505 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.661 | 40.661 | 40.661 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 0.06 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.10935 | 0.10935 | 0.10935 | 0.0 | 0.27 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.587232335067, Press = 3.16526708317611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17157.774 -17157.774 -17242.053 -17242.053 326.16901 326.16901 31806.231 31806.231 -1729.357 -1729.357 33000 -17153.845 -17153.845 -17238.092 -17238.092 326.04248 326.04248 31805.072 31805.072 -1172.6472 -1172.6472 Loop time of 37.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.288 ns/day, 10.492 hours/ns, 26.476 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.644 | 37.644 | 37.644 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.07 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089829 | 0.089829 | 0.089829 | 0.0 | 0.24 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.615490365934, Press = -1.38526225211024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17153.845 -17153.845 -17238.092 -17238.092 326.04248 326.04248 31805.072 31805.072 -1172.6472 -1172.6472 34000 -17157.516 -17157.516 -17237.534 -17237.534 309.67869 309.67869 31760.269 31760.269 3025.344 3025.344 Loop time of 38.3971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.250 ns/day, 10.666 hours/ns, 26.044 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.27 | 38.27 | 38.27 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025736 | 0.025736 | 0.025736 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089891 | 0.089891 | 0.089891 | 0.0 | 0.23 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652197175128, Press = 0.274056409230396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17157.516 -17157.516 -17237.534 -17237.534 309.67869 309.67869 31760.269 31760.269 3025.344 3025.344 35000 -17160.888 -17160.888 -17235.871 -17235.871 290.19489 290.19489 31817.562 31817.562 -2525.8304 -2525.8304 Loop time of 38.7621 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.798 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025626 | 0.025626 | 0.025626 | 0.0 | 0.07 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.28 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68460784249, Press = 2.26109157247278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17160.888 -17160.888 -17235.871 -17235.871 290.19489 290.19489 31817.562 31817.562 -2525.8304 -2525.8304 36000 -17155.431 -17155.431 -17236.912 -17236.912 315.34052 315.34052 31813.156 31813.156 -1950.7969 -1950.7969 Loop time of 35.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.839 hours/ns, 28.232 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.295 | 35.295 | 35.295 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089103 | 0.089103 | 0.089103 | 0.0 | 0.25 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696627575324, Press = -1.34054126793016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17155.431 -17155.431 -17236.912 -17236.912 315.34052 315.34052 31813.156 31813.156 -1950.7969 -1950.7969 37000 -17156.849 -17156.849 -17236.274 -17236.274 307.38426 307.38426 31795.003 31795.003 -26.772402 -26.772402 Loop time of 34.6664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.541 | 34.541 | 34.541 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089232 | 0.089232 | 0.089232 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738148532774, Press = -0.303267996232767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17156.849 -17156.849 -17236.274 -17236.274 307.38426 307.38426 31795.003 31795.003 -26.772402 -26.772402 38000 -17154.783 -17154.783 -17234.296 -17234.296 307.72209 307.72209 31788.984 31788.984 755.04492 755.04492 Loop time of 34.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.511 | 34.511 | 34.511 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.089141 | 0.089141 | 0.089141 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752874037807, Press = 1.08145044750785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17154.783 -17154.783 -17234.296 -17234.296 307.72209 307.72209 31788.984 31788.984 755.04492 755.04492 39000 -17156.846 -17156.846 -17235.814 -17235.814 305.61476 305.61476 31836.787 31836.787 -4072.7488 -4072.7488 Loop time of 34.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.483 | 34.483 | 34.483 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088757 | 0.088757 | 0.088757 | 0.0 | 0.26 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.74563449155, Press = 0.545139208890479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17156.846 -17156.846 -17235.814 -17235.814 305.61476 305.61476 31836.787 31836.787 -4072.7488 -4072.7488 40000 -17155.972 -17155.972 -17241.002 -17241.002 329.07715 329.07715 31781.164 31781.164 969.15803 969.15803 Loop time of 34.6526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.527 | 34.527 | 34.527 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089037 | 0.089037 | 0.089037 | 0.0 | 0.26 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908.0 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782342202805, Press = -1.3181340865879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17155.972 -17155.972 -17241.002 -17241.002 329.07715 329.07715 31781.164 31781.164 969.15803 969.15803 41000 -17153.209 -17153.209 -17235.774 -17235.774 319.53417 319.53417 31770.735 31770.735 2532.0978 2532.0978 Loop time of 34.5239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.503 ns/day, 9.590 hours/ns, 28.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.398 | 34.398 | 34.398 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.089963 | 0.089963 | 0.089963 | 0.0 | 0.26 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815691245816, Press = 0.903455302671126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17153.209 -17153.209 -17235.774 -17235.774 319.53417 319.53417 31770.735 31770.735 2532.0978 2532.0978 42000 -17157.339 -17157.339 -17236.306 -17236.306 305.6101 305.6101 31808.492 31808.492 -1473.8977 -1473.8977 Loop time of 34.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.402 | 34.402 | 34.402 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088906 | 0.088906 | 0.088906 | 0.0 | 0.26 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899652991467, Press = -0.247377484249751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17157.339 -17157.339 -17236.306 -17236.306 305.6101 305.6101 31808.492 31808.492 -1473.8977 -1473.8977 43000 -17151.571 -17151.571 -17236.441 -17236.441 328.45767 328.45767 31770.87 31770.87 2519.6651 2519.6651 Loop time of 34.436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.308 | 34.308 | 34.308 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.091256 | 0.091256 | 0.091256 | 0.0 | 0.27 Other | | 0.01102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943582614477, Press = -0.584686700143114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17151.571 -17151.571 -17236.441 -17236.441 328.45767 328.45767 31770.87 31770.87 2519.6651 2519.6651 44000 -17157.51 -17157.51 -17235.858 -17235.858 303.21238 303.21238 31777.978 31777.978 1607.6655 1607.6655 Loop time of 34.4972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.583 hours/ns, 28.988 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.372 | 34.372 | 34.372 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 0.07 Output | 7.22e-05 | 7.22e-05 | 7.22e-05 | 0.0 | 0.00 Modify | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.26 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.008892359248, Press = 2.38357853627673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17157.51 -17157.51 -17235.858 -17235.858 303.21238 303.21238 31777.978 31777.978 1607.6655 1607.6655 45000 -17154.171 -17154.171 -17230.806 -17230.806 296.58586 296.58586 31815.578 31815.578 -1628.3007 -1628.3007 Loop time of 34.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.675 hours/ns, 28.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.705 | 34.705 | 34.705 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089533 | 0.089533 | 0.089533 | 0.0 | 0.26 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31793.2331868143 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0