# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645777106285*${_u_distance} variable latticeconst_converted equal 2.863645777106285*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364577710629 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2330864207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*${_u_distance}) variable V0_metal equal 23483.2330864207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2330864207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2330864207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.3364 -8494.3364 -8580.4194 -8580.4194 333.15 333.15 23483.233 23483.233 3915.4474 3915.4474 1000 -8403.4985 -8403.4985 -8486.216 -8486.216 320.12522 320.12522 23777.382 23777.382 -749.77178 -749.77178 Loop time of 63.1982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.367 ns/day, 17.555 hours/ns, 15.823 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.08 | 63.08 | 63.08 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.082035 | 0.082035 | 0.082035 | 0.0 | 0.13 Other | | 0.01069 | | | 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: 176000.0 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.4985 -8403.4985 -8486.216 -8486.216 320.12522 320.12522 23777.382 23777.382 -749.77178 -749.77178 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92305 331.92305 23790.525 23790.525 -2120.9554 -2120.9554 Loop time of 71.347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.819 hours/ns, 14.016 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.207 | 71.207 | 71.207 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.14 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189506.0 ave 189506 max 189506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189506 Ave neighs/atom = 94.753000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.4487 -8404.4487 -8490.2147 -8490.2147 331.92305 331.92305 23790.525 23790.525 -2120.9554 -2120.9554 3000 -8405.3519 -8405.3519 -8485.8042 -8485.8042 311.35863 311.35863 23736.039 23736.039 2212.3246 2212.3246 Loop time of 79.0599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.961 hours/ns, 12.649 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.921 | 78.921 | 78.921 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 0.03 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.13 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189554.0 ave 189554 max 189554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189554 Ave neighs/atom = 94.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.3519 -8405.3519 -8485.8042 -8485.8042 311.35863 311.35863 23736.039 23736.039 2212.3246 2212.3246 4000 -8403.5435 -8403.5435 -8490.1229 -8490.1229 335.07103 335.07103 23736.469 23736.469 1629.6554 1629.6554 Loop time of 74.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.159 ns/day, 20.716 hours/ns, 13.409 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.46 | 74.46 | 74.46 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025168 | 0.025168 | 0.025168 | 0.0 | 0.03 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.082585 | 0.082585 | 0.082585 | 0.0 | 0.11 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190364.0 ave 190364 max 190364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190364 Ave neighs/atom = 95.182000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.5435 -8403.5435 -8490.1229 -8490.1229 335.07103 335.07103 23736.469 23736.469 1629.6554 1629.6554 5000 -8405.4636 -8405.4636 -8492.4821 -8492.4821 336.77059 336.77059 23778.04 23778.04 -1464.3752 -1464.3752 Loop time of 75.4591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.961 hours/ns, 13.252 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.339 | 75.339 | 75.339 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.083813 | 0.083813 | 0.083813 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190534.0 ave 190534 max 190534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190534 Ave neighs/atom = 95.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.212559358748, Press = -193.227854656971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4636 -8405.4636 -8492.4821 -8492.4821 336.77059 336.77059 23778.04 23778.04 -1464.3752 -1464.3752 6000 -8402.8837 -8402.8837 -8493.2524 -8493.2524 349.73634 349.73634 23769.354 23769.354 -911.57706 -911.57706 Loop time of 81.7539 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.586 | 81.586 | 81.586 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056151 | 0.056151 | 0.056151 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10088 | 0.10088 | 0.10088 | 0.0 | 0.12 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189740.0 ave 189740 max 189740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189740 Ave neighs/atom = 94.870000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.88145062272, Press = 15.2542074398955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.8837 -8402.8837 -8493.2524 -8493.2524 349.73634 349.73634 23769.354 23769.354 -911.57706 -911.57706 7000 -8407.1562 -8407.1562 -8492.296 -8492.296 329.49978 329.49978 23749.569 23749.569 466.99012 466.99012 Loop time of 77.5039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.529 hours/ns, 12.903 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.38 | 77.38 | 77.38 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.088193 | 0.088193 | 0.088193 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189994.0 ave 189994 max 189994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189994 Ave neighs/atom = 94.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.545764853338, Press = 20.9369616136384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8407.1562 -8407.1562 -8492.296 -8492.296 329.49978 329.49978 23749.569 23749.569 466.99012 466.99012 8000 -8402.9808 -8402.9808 -8490.2895 -8490.2895 337.89377 337.89377 23724.841 23724.841 2616.9569 2616.9569 Loop time of 75.3246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.147 ns/day, 20.924 hours/ns, 13.276 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.187 | 75.187 | 75.187 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086675 | 0.086675 | 0.086675 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190578.0 ave 190578 max 190578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190578 Ave neighs/atom = 95.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.521670445716, Press = -17.0838442334506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.9808 -8402.9808 -8490.2895 -8490.2895 337.89377 337.89377 23724.841 23724.841 2616.9569 2616.9569 9000 -8405.7717 -8405.7717 -8489.7817 -8489.7817 325.12714 325.12714 23787.179 23787.179 -1841.2756 -1841.2756 Loop time of 76.8831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.356 hours/ns, 13.007 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.735 | 76.735 | 76.735 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.14 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191126.0 ave 191126 max 191126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191126 Ave neighs/atom = 95.563000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.930065108662, Press = -17.2067305978698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.7717 -8405.7717 -8489.7817 -8489.7817 325.12714 325.12714 23787.179 23787.179 -1841.2756 -1841.2756 10000 -8405.9593 -8405.9593 -8490.0064 -8490.0064 325.27101 325.27101 23780.96 23780.96 -1520.3313 -1520.3313 Loop time of 75.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.151 ns/day, 20.857 hours/ns, 13.318 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.901 | 74.901 | 74.901 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.17 Other | | 0.03074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189622.0 ave 189622 max 189622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189622 Ave neighs/atom = 94.811000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.952283751025, Press = 10.4168977095936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8405.9593 -8405.9593 -8490.0064 -8490.0064 325.27101 325.27101 23780.96 23780.96 -1520.3313 -1520.3313 11000 -8402.1762 -8402.1762 -8490.0677 -8490.0677 340.14931 340.14931 23749.192 23749.192 917.9717 917.9717 Loop time of 74.7399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.761 hours/ns, 13.380 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.616 | 74.616 | 74.616 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.087822 | 0.087822 | 0.087822 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189708.0 ave 189708 max 189708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189708 Ave neighs/atom = 94.854000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.087553137965, Press = 4.66971321148846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8402.1762 -8402.1762 -8490.0677 -8490.0677 340.14931 340.14931 23749.192 23749.192 917.9717 917.9717 12000 -8405.8254 -8405.8254 -8490.0753 -8490.0753 326.05569 326.05569 23752.743 23752.743 523.10379 523.10379 Loop time of 77.4316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.509 hours/ns, 12.915 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.267 | 77.267 | 77.267 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.03 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.17 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190358.0 ave 190358 max 190358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190358 Ave neighs/atom = 95.179000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.872157734022, Press = -1.56229244889913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.8254 -8405.8254 -8490.0753 -8490.0753 326.05569 326.05569 23752.743 23752.743 523.10379 523.10379 13000 -8403.8814 -8403.8814 -8489.3054 -8489.3054 330.59959 330.59959 23764.074 23764.074 -56.804764 -56.804764 Loop time of 74.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.167 ns/day, 20.557 hours/ns, 13.513 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.876 | 73.876 | 73.876 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030714 | 0.030714 | 0.030714 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.088318 | 0.088318 | 0.088318 | 0.0 | 0.12 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190386.0 ave 190386 max 190386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190386 Ave neighs/atom = 95.193000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.041412829046, Press = -1.19591256693689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8403.8814 -8403.8814 -8489.3054 -8489.3054 330.59959 330.59959 23764.074 23764.074 -56.804764 -56.804764 14000 -8404.9131 -8404.9131 -8489.9673 -8489.9673 329.1686 329.1686 23767.909 23767.909 -522.55497 -522.55497 Loop time of 77.6184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.113 ns/day, 21.561 hours/ns, 12.884 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.454 | 77.454 | 77.454 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025626 | 0.025626 | 0.025626 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.16 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190126.0 ave 190126 max 190126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190126 Ave neighs/atom = 95.063000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.045301120738, Press = -1.88134880499388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8404.9131 -8404.9131 -8489.9673 -8489.9673 329.1686 329.1686 23767.909 23767.909 -522.55497 -522.55497 15000 -8404.7359 -8404.7359 -8491.5589 -8491.5589 336.01404 336.01404 23761.406 23761.406 -188.50309 -188.50309 Loop time of 76.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.137 ns/day, 21.114 hours/ns, 13.156 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.886 | 75.886 | 75.886 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.087622 | 0.087622 | 0.087622 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189914.0 ave 189914 max 189914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189914 Ave neighs/atom = 94.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.127548306682, Press = 1.07112440422697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8404.7359 -8404.7359 -8491.5589 -8491.5589 336.01404 336.01404 23761.406 23761.406 -188.50309 -188.50309 16000 -8403.5549 -8403.5549 -8489.2904 -8489.2904 331.80506 331.80506 23744.583 23744.583 1260.7783 1260.7783 Loop time of 77.9491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.653 hours/ns, 12.829 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.821 | 77.821 | 77.821 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.09146 | 0.09146 | 0.09146 | 0.0 | 0.12 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190324.0 ave 190324 max 190324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190324 Ave neighs/atom = 95.162000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.136308000484, Press = -0.39566840927913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8403.5549 -8403.5549 -8489.2904 -8489.2904 331.80506 331.80506 23744.583 23744.583 1260.7783 1260.7783 17000 -8406.2188 -8406.2188 -8490.0865 -8490.0865 324.57657 324.57657 23758.454 23758.454 125.86879 125.86879 Loop time of 75.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.044 hours/ns, 13.200 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.595 | 75.595 | 75.595 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12768 | 0.12768 | 0.12768 | 0.0 | 0.17 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190434.0 ave 190434 max 190434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190434 Ave neighs/atom = 95.217000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.219352095019, Press = -4.01167051018003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8406.2188 -8406.2188 -8490.0865 -8490.0865 324.57657 324.57657 23758.454 23758.454 125.86879 125.86879 18000 -8403.1593 -8403.1593 -8488.9756 -8488.9756 332.1181 332.1181 23788.02 23788.02 -1632.5804 -1632.5804 Loop time of 78.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.937 hours/ns, 12.663 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.828 | 78.828 | 78.828 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.14 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190216.0 ave 190216 max 190216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190216 Ave neighs/atom = 95.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.23356694808, Press = -1.05227712373612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8403.1593 -8403.1593 -8488.9756 -8488.9756 332.1181 332.1181 23788.02 23788.02 -1632.5804 -1632.5804 19000 -8405.1471 -8405.1471 -8492.0439 -8492.0439 336.29962 336.29962 23750.722 23750.722 517.92145 517.92145 Loop time of 74.1034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.166 ns/day, 20.584 hours/ns, 13.495 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.98 | 73.98 | 73.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 0.03 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.086961 | 0.086961 | 0.086961 | 0.0 | 0.12 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189480.0 ave 189480 max 189480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189480 Ave neighs/atom = 94.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.397891901207, Press = 5.74343785078672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8405.1471 -8405.1471 -8492.0439 -8492.0439 336.29962 336.29962 23750.722 23750.722 517.92145 517.92145 20000 -8401.8152 -8401.8152 -8489.3118 -8489.3118 338.62079 338.62079 23721.544 23721.544 3116.8675 3116.8675 Loop time of 75.9396 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.094 hours/ns, 13.168 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.771 | 75.771 | 75.771 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069306 | 0.069306 | 0.069306 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.088865 | 0.088865 | 0.088865 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190534.0 ave 190534 max 190534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190534 Ave neighs/atom = 95.267000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.630680937535, Press = -2.80214136557278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8401.8152 -8401.8152 -8489.3118 -8489.3118 338.62079 338.62079 23721.544 23721.544 3116.8675 3116.8675 21000 -8406.3811 -8406.3811 -8491.808 -8491.808 330.61101 330.61101 23791.412 23791.412 -2360.2802 -2360.2802 Loop time of 72.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.184 ns/day, 20.262 hours/ns, 13.709 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.8 | 72.8 | 72.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.03 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.15 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190924.0 ave 190924 max 190924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190924 Ave neighs/atom = 95.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851388577249, Press = -3.1327516606186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8406.3811 -8406.3811 -8491.808 -8491.808 330.61101 330.61101 23791.412 23791.412 -2360.2802 -2360.2802 22000 -8405.2835 -8405.2835 -8491.0623 -8491.0623 331.97252 331.97252 23777.627 23777.627 -1350.3876 -1350.3876 Loop time of 75.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.056 hours/ns, 13.192 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.656 | 75.656 | 75.656 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028878 | 0.028878 | 0.028878 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189484.0 ave 189484 max 189484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189484 Ave neighs/atom = 94.742000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920346737726, Press = 2.30320290561529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8405.2835 -8405.2835 -8491.0623 -8491.0623 331.97252 331.97252 23777.627 23777.627 -1350.3876 -1350.3876 23000 -8405.4916 -8405.4916 -8489.2174 -8489.2174 324.02731 324.02731 23721.551 23721.551 2941.0565 2941.0565 Loop time of 75.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.027 hours/ns, 13.210 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.548 | 75.548 | 75.548 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.03 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.15 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189766.0 ave 189766 max 189766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189766 Ave neighs/atom = 94.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.756236234508, Press = 1.51859298647809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8405.4916 -8405.4916 -8489.2174 -8489.2174 324.02731 324.02731 23721.551 23721.551 2941.0565 2941.0565 24000 -8404.0995 -8404.0995 -8490.6431 -8490.6431 334.93264 334.93264 23760.674 23760.674 -57.09666 -57.09666 Loop time of 76.3997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.222 hours/ns, 13.089 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.276 | 76.276 | 76.276 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.087158 | 0.087158 | 0.087158 | 0.0 | 0.11 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191208.0 ave 191208 max 191208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191208 Ave neighs/atom = 95.604000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.72174231157, Press = -4.28776714574093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8404.0995 -8404.0995 -8490.6431 -8490.6431 334.93264 334.93264 23760.674 23760.674 -57.09666 -57.09666 25000 -8405.7589 -8405.7589 -8491.0586 -8491.0586 330.11846 330.11846 23769.455 23769.455 -777.88903 -777.88903 Loop time of 74.6354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.732 hours/ns, 13.398 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.456 | 74.456 | 74.456 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025318 | 0.025318 | 0.025318 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.19 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189986.0 ave 189986 max 189986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189986 Ave neighs/atom = 94.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.707706790631, Press = -0.652922115950911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8405.7589 -8405.7589 -8491.0586 -8491.0586 330.11846 330.11846 23769.455 23769.455 -777.88903 -777.88903 26000 -8404.2422 -8404.2422 -8492.8321 -8492.8321 342.85239 342.85239 23759.655 23759.655 -272.72335 -272.72335 Loop time of 69.4271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.285 hours/ns, 14.404 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.283 | 69.283 | 69.283 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087325 | 0.087325 | 0.087325 | 0.0 | 0.13 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189980.0 ave 189980 max 189980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189980 Ave neighs/atom = 94.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.706762905156, Press = 0.312254135797001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8404.2422 -8404.2422 -8492.8321 -8492.8321 342.85239 342.85239 23759.655 23759.655 -272.72335 -272.72335 27000 -8406.7389 -8406.7389 -8490.7752 -8490.7752 325.22908 325.22908 23750.907 23750.907 575.0961 575.0961 Loop time of 69.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.236 hours/ns, 14.440 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.126 | 69.126 | 69.126 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 0.04 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.08749 | 0.08749 | 0.08749 | 0.0 | 0.13 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190452.0 ave 190452 max 190452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190452 Ave neighs/atom = 95.226000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616173687456, Press = -0.54279532948081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8406.7389 -8406.7389 -8490.7752 -8490.7752 325.22908 325.22908 23750.907 23750.907 575.0961 575.0961 28000 -8403.0423 -8403.0423 -8489.2173 -8489.2173 333.50592 333.50592 23785.198 23785.198 -1414.1913 -1414.1913 Loop time of 69.4413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.289 hours/ns, 14.401 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.318 | 69.318 | 69.318 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.087732 | 0.087732 | 0.087732 | 0.0 | 0.13 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190486.0 ave 190486 max 190486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190486 Ave neighs/atom = 95.243000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.619708830769, Press = -1.93713169041781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8403.0423 -8403.0423 -8489.2173 -8489.2173 333.50592 333.50592 23785.198 23785.198 -1414.1913 -1414.1913 29000 -8408.5617 -8408.5617 -8492.7615 -8492.7615 325.86197 325.86197 23758.437 23758.437 -331.80528 -331.80528 Loop time of 70.4697 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.575 hours/ns, 14.190 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.343 | 70.343 | 70.343 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025934 | 0.025934 | 0.025934 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.089924 | 0.089924 | 0.089924 | 0.0 | 0.13 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189752.0 ave 189752 max 189752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189752 Ave neighs/atom = 94.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.58985984729, Press = 1.9756693725299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8408.5617 -8408.5617 -8492.7615 -8492.7615 325.86197 325.86197 23758.437 23758.437 -331.80528 -331.80528 30000 -8401.5807 -8401.5807 -8488.8031 -8488.8031 337.55956 337.55956 23726.305 23726.305 2871.3376 2871.3376 Loop time of 70.7342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.648 hours/ns, 14.137 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.61 | 70.61 | 70.61 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.087497 | 0.087497 | 0.087497 | 0.0 | 0.12 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190408.0 ave 190408 max 190408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190408 Ave neighs/atom = 95.204000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542330685261, Press = -0.452373654221294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8401.5807 -8401.5807 -8488.8031 -8488.8031 337.55956 337.55956 23726.305 23726.305 2871.3376 2871.3376 31000 -8406.4084 -8406.4084 -8492.886 -8492.886 334.67713 334.67713 23775.077 23775.077 -1302.394 -1302.394 Loop time of 70.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.571 hours/ns, 14.193 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.333 | 70.333 | 70.333 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025304 | 0.025304 | 0.025304 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087429 | 0.087429 | 0.087429 | 0.0 | 0.12 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190936.0 ave 190936 max 190936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190936 Ave neighs/atom = 95.468000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.592915604795, Press = -4.19957128572721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8406.4084 -8406.4084 -8492.886 -8492.886 334.67713 334.67713 23775.077 23775.077 -1302.394 -1302.394 32000 -8399.8213 -8399.8213 -8487.4767 -8487.4767 339.23527 339.23527 23803.024 23803.024 -2276.2994 -2276.2994 Loop time of 69.1807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.217 hours/ns, 14.455 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.031 | 69.031 | 69.031 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.087982 | 0.087982 | 0.087982 | 0.0 | 0.13 Other | | 0.03633 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190154.0 ave 190154 max 190154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190154 Ave neighs/atom = 95.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67701945003, Press = 1.20493812801104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8399.8213 -8399.8213 -8487.4767 -8487.4767 339.23527 339.23527 23803.024 23803.024 -2276.2994 -2276.2994 33000 -8405.6148 -8405.6148 -8491.0847 -8491.0847 330.77757 330.77757 23745.112 23745.112 1132.8395 1132.8395 Loop time of 68.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.129 hours/ns, 14.522 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.733 | 68.733 | 68.733 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088016 | 0.088016 | 0.088016 | 0.0 | 0.13 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189188.0 ave 189188 max 189188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189188 Ave neighs/atom = 94.594000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777487007181, Press = 0.820491053057596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8405.6148 -8405.6148 -8491.0847 -8491.0847 330.77757 330.77757 23745.112 23745.112 1132.8395 1132.8395 34000 -8405.1476 -8405.1476 -8491.9609 -8491.9609 335.97641 335.97641 23751.943 23751.943 459.71304 459.71304 Loop time of 69.3647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.246 ns/day, 19.268 hours/ns, 14.417 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.212 | 69.212 | 69.212 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.17 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190738.0 ave 190738 max 190738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190738 Ave neighs/atom = 95.369000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828911927111, Press = -1.03106758706972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.1476 -8405.1476 -8491.9609 -8491.9609 335.97641 335.97641 23751.943 23751.943 459.71304 459.71304 35000 -8403.9539 -8403.9539 -8489.2431 -8489.2431 330.07771 330.07771 23774.511 23774.511 -808.92987 -808.92987 Loop time of 72.0436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.199 ns/day, 20.012 hours/ns, 13.880 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.913 | 71.913 | 71.913 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.094389 | 0.094389 | 0.094389 | 0.0 | 0.13 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190446.0 ave 190446 max 190446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190446 Ave neighs/atom = 95.223000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77842726647, Press = -1.19014949663878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8403.9539 -8403.9539 -8489.2431 -8489.2431 330.07771 330.07771 23774.511 23774.511 -808.92987 -808.92987 36000 -8404.0491 -8404.0491 -8490.9182 -8490.9182 336.19226 336.19226 23781.711 23781.711 -1505.5499 -1505.5499 Loop time of 70.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.229 ns/day, 19.526 hours/ns, 14.226 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.171 | 70.171 | 70.171 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.087139 | 0.087139 | 0.087139 | 0.0 | 0.12 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190078.0 ave 190078 max 190078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190078 Ave neighs/atom = 95.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824576966486, Press = 1.97736776563202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8404.0491 -8404.0491 -8490.9182 -8490.9182 336.19226 336.19226 23781.711 23781.711 -1505.5499 -1505.5499 37000 -8404.1693 -8404.1693 -8489.2663 -8489.2663 329.3342 329.3342 23695.288 23695.288 4845.3468 4845.3468 Loop time of 72.852 on 1 procs for 1000 steps with 2000 atoms Performance: 1.186 ns/day, 20.237 hours/ns, 13.726 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.685 | 72.685 | 72.685 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045438 | 0.045438 | 0.045438 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.15 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189530.0 ave 189530 max 189530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189530 Ave neighs/atom = 94.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824857056315, Press = 0.614349971605675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8404.1693 -8404.1693 -8489.2663 -8489.2663 329.3342 329.3342 23695.288 23695.288 4845.3468 4845.3468 38000 -8404.13 -8404.13 -8488.8839 -8488.8839 328.00635 328.00635 23768.813 23768.813 -276.90551 -276.90551 Loop time of 65.8443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.290 hours/ns, 15.187 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.721 | 65.721 | 65.721 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.04 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.087529 | 0.087529 | 0.087529 | 0.0 | 0.13 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191726.0 ave 191726 max 191726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191726 Ave neighs/atom = 95.863000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860749948399, Press = -2.76712502094218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8404.13 -8404.13 -8488.8839 -8488.8839 328.00635 328.00635 23768.813 23768.813 -276.90551 -276.90551 39000 -8402.6178 -8402.6178 -8491.6606 -8491.6606 344.60475 344.60475 23789.154 23789.154 -2087.4864 -2087.4864 Loop time of 65.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.312 hours/ns, 15.169 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.798 | 65.798 | 65.798 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.087548 | 0.087548 | 0.087548 | 0.0 | 0.13 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189976.0 ave 189976 max 189976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189976 Ave neighs/atom = 94.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818909787973, Press = -0.728946365630692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8402.6178 -8402.6178 -8491.6606 -8491.6606 344.60475 344.60475 23789.154 23789.154 -2087.4864 -2087.4864 40000 -8405.0052 -8405.0052 -8490.4803 -8490.4803 330.79758 330.79758 23761.527 23761.527 -118.21078 -118.21078 Loop time of 65.0833 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.079 hours/ns, 15.365 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.96 | 64.96 | 64.96 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087281 | 0.087281 | 0.087281 | 0.0 | 0.13 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189712.0 ave 189712 max 189712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189712 Ave neighs/atom = 94.856000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.77724598208, Press = 0.737177251692839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8405.0052 -8405.0052 -8490.4803 -8490.4803 330.79758 330.79758 23761.527 23761.527 -118.21078 -118.21078 41000 -8404.1268 -8404.1268 -8491.939 -8491.939 339.84214 339.84214 23729.223 23729.223 1995.9316 1995.9316 Loop time of 64.8769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.021 hours/ns, 15.414 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.725 | 64.725 | 64.725 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025375 | 0.025375 | 0.025375 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.18 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189856.0 ave 189856 max 189856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189856 Ave neighs/atom = 94.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.787075552721, Press = -1.02982188995463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8404.1268 -8404.1268 -8491.939 -8491.939 339.84214 339.84214 23729.223 23729.223 1995.9316 1995.9316 42000 -8403.9954 -8403.9954 -8489.4046 -8489.4046 330.54244 330.54244 23805.091 23805.091 -2959.3432 -2959.3432 Loop time of 65.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.407 | 65.407 | 65.407 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025467 | 0.025467 | 0.025467 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087701 | 0.087701 | 0.087701 | 0.0 | 0.13 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190584.0 ave 190584 max 190584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190584 Ave neighs/atom = 95.292000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812847743599, Press = -3.88740871772274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8403.9954 -8403.9954 -8489.4046 -8489.4046 330.54244 330.54244 23805.091 23805.091 -2959.3432 -2959.3432 43000 -8400.326 -8400.326 -8487.1412 -8487.1412 335.98358 335.98358 23804.89 23804.89 -2500.1446 -2500.1446 Loop time of 65.0358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.066 hours/ns, 15.376 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.913 | 64.913 | 64.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.087206 | 0.087206 | 0.087206 | 0.0 | 0.13 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189176.0 ave 189176 max 189176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189176 Ave neighs/atom = 94.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818363758762, Press = 1.87768318402254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8400.326 -8400.326 -8487.1412 -8487.1412 335.98358 335.98358 23804.89 23804.89 -2500.1446 -2500.1446 44000 -8405.6075 -8405.6075 -8490.3923 -8490.3923 328.12594 328.12594 23729.135 23729.135 2161.5944 2161.5944 Loop time of 65.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.409 | 65.409 | 65.409 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 0.04 Output | 5.54e-05 | 5.54e-05 | 5.54e-05 | 0.0 | 0.00 Modify | 0.087807 | 0.087807 | 0.087807 | 0.0 | 0.13 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189058.0 ave 189058 max 189058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189058 Ave neighs/atom = 94.529000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891144264122, Press = 0.75517716810602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8405.6075 -8405.6075 -8490.3923 -8490.3923 328.12594 328.12594 23729.135 23729.135 2161.5944 2161.5944 45000 -8402.0027 -8402.0027 -8489.1845 -8489.1845 337.4026 337.4026 23755.465 23755.465 665.83467 665.83467 Loop time of 65.6018 on 1 procs for 1000 steps with 2000 atoms Performance: 1.317 ns/day, 18.223 hours/ns, 15.243 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.478 | 65.478 | 65.478 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.04 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.087436 | 0.087436 | 0.087436 | 0.0 | 0.13 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190888.0 ave 190888 max 190888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190888 Ave neighs/atom = 95.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937893074057, Press = -1.35343660728493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8402.0027 -8402.0027 -8489.1845 -8489.1845 337.4026 337.4026 23755.465 23755.465 665.83467 665.83467 46000 -8406.794 -8406.794 -8492.9377 -8492.9377 333.38503 333.38503 23784.618 23784.618 -2042.2019 -2042.2019 Loop time of 65.6154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.317 ns/day, 18.226 hours/ns, 15.240 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.477 | 65.477 | 65.477 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.16 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190294.0 ave 190294 max 190294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190294 Ave neighs/atom = 95.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970900525748, Press = -0.538847996543084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8406.794 -8406.794 -8492.9377 -8492.9377 333.38503 333.38503 23784.618 23784.618 -2042.2019 -2042.2019 47000 -8404.3178 -8404.3178 -8490.1185 -8490.1185 332.05771 332.05771 23763.478 23763.478 -174.5794 -174.5794 Loop time of 65.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.131 hours/ns, 15.320 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.15 | 65.15 | 65.15 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.04 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.087409 | 0.087409 | 0.087409 | 0.0 | 0.13 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189802.0 ave 189802 max 189802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189802 Ave neighs/atom = 94.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975123437206, Press = 1.83730931600541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8404.3178 -8404.3178 -8490.1185 -8490.1185 332.05771 332.05771 23763.478 23763.478 -174.5794 -174.5794 48000 -8401.1649 -8401.1649 -8489.6411 -8489.6411 342.41208 342.41208 23695.648 23695.648 4770.471 4770.471 Loop time of 65.2996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.139 hours/ns, 15.314 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.155 | 65.155 | 65.155 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025581 | 0.025581 | 0.025581 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.17 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190044.0 ave 190044 max 190044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190044 Ave neighs/atom = 95.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.995849970591, Press = -0.590156975598928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8401.1649 -8401.1649 -8489.6411 -8489.6411 342.41208 342.41208 23695.648 23695.648 4770.471 4770.471 49000 -8403.2204 -8403.2204 -8489.8811 -8489.8811 335.38587 335.38587 23782.924 23782.924 -1441.5571 -1441.5571 Loop time of 65.2707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.131 hours/ns, 15.321 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.147 | 65.147 | 65.147 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.08764 | 0.08764 | 0.08764 | 0.0 | 0.13 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191498.0 ave 191498 max 191498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191498 Ave neighs/atom = 95.749000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016061040533, Press = -1.64494975342096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8403.2204 -8403.2204 -8489.8811 -8489.8811 335.38587 335.38587 23782.924 23782.924 -1441.5571 -1441.5571 50000 -8401.126 -8401.126 -8488.7332 -8488.7332 339.04916 339.04916 23790.745 23790.745 -1776.2398 -1776.2398 Loop time of 65.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.27 | 65.27 | 65.27 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088923 | 0.088923 | 0.088923 | 0.0 | 0.14 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189694.0 ave 189694 max 189694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189694 Ave neighs/atom = 94.847000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.063077009928, Press = 1.02893489660445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8401.126 -8401.126 -8488.7332 -8488.7332 339.04916 339.04916 23790.745 23790.745 -1776.2398 -1776.2398 51000 -8402.7176 -8402.7176 -8490.3515 -8490.3515 339.15207 339.15207 23743.846 23743.846 1288.5019 1288.5019 Loop time of 64.1051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.807 hours/ns, 15.599 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.982 | 63.982 | 63.982 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.086987 | 0.086987 | 0.086987 | 0.0 | 0.14 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189378.0 ave 189378 max 189378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189378 Ave neighs/atom = 94.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.044772719343, Press = 0.930781072072747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8402.7176 -8402.7176 -8490.3515 -8490.3515 339.15207 339.15207 23743.846 23743.846 1288.5019 1288.5019 52000 -8409.1306 -8409.1306 -8493.6094 -8493.6094 326.9419 326.9419 23728.37 23728.37 1584.491 1584.491 Loop time of 62.1956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.277 hours/ns, 16.078 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.073 | 62.073 | 62.073 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 0.04 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.086675 | 0.086675 | 0.086675 | 0.0 | 0.14 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190472.0 ave 190472 max 190472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190472 Ave neighs/atom = 95.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.007886028829, Press = -0.700401550623903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8409.1306 -8409.1306 -8493.6094 -8493.6094 326.9419 326.9419 23728.37 23728.37 1584.491 1584.491 53000 -8401.8567 -8401.8567 -8487.4766 -8487.4766 331.35793 331.35793 23804.384 23804.384 -2512.8226 -2512.8226 Loop time of 62.3228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.312 hours/ns, 16.046 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.2 | 62.2 | 62.2 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02495 | 0.02495 | 0.02495 | 0.0 | 0.04 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.087007 | 0.087007 | 0.087007 | 0.0 | 0.14 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191200.0 ave 191200 max 191200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191200 Ave neighs/atom = 95.600000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964787859668, Press = -2.29138722348784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8401.8567 -8401.8567 -8487.4766 -8487.4766 331.35793 331.35793 23804.384 23804.384 -2512.8226 -2512.8226 54000 -8403.8138 -8403.8138 -8494.8806 -8494.8806 352.43811 352.43811 23802.413 23802.413 -3650.3801 -3650.3801 Loop time of 61.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.396 ns/day, 17.193 hours/ns, 16.156 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.774 | 61.774 | 61.774 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086196 | 0.086196 | 0.086196 | 0.0 | 0.14 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188940.0 ave 188940 max 188940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188940 Ave neighs/atom = 94.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.984263337743, Press = 2.06048761311845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8403.8138 -8403.8138 -8494.8806 -8494.8806 352.43811 352.43811 23802.413 23802.413 -3650.3801 -3650.3801 55000 -8404.0935 -8404.0935 -8488.7914 -8488.7914 327.78975 327.78975 23721.85 23721.85 2873.6149 2873.6149 Loop time of 61.8181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.398 ns/day, 17.172 hours/ns, 16.176 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.697 | 61.697 | 61.697 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024706 | 0.024706 | 0.024706 | 0.0 | 0.04 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.086245 | 0.086245 | 0.086245 | 0.0 | 0.14 Other | | 0.01047 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189390.0 ave 189390 max 189390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189390 Ave neighs/atom = 94.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04255676853, Press = 0.877921912609521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8404.0935 -8404.0935 -8488.7914 -8488.7914 327.78975 327.78975 23721.85 23721.85 2873.6149 2873.6149 56000 -8406.0331 -8406.0331 -8490.7787 -8490.7787 327.97418 327.97418 23752.067 23752.067 597.54627 597.54627 Loop time of 62.3504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.320 hours/ns, 16.038 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.228 | 62.228 | 62.228 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.086774 | 0.086774 | 0.086774 | 0.0 | 0.14 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190978.0 ave 190978 max 190978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190978 Ave neighs/atom = 95.489000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.095197464038, Press = -0.926895571194632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8406.0331 -8406.0331 -8490.7787 -8490.7787 327.97418 327.97418 23752.067 23752.067 597.54627 597.54627 57000 -8400.4356 -8400.4356 -8486.7733 -8486.7733 334.13588 334.13588 23791.092 23791.092 -1436.2409 -1436.2409 Loop time of 62.922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.373 ns/day, 17.478 hours/ns, 15.893 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.799 | 62.799 | 62.799 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025215 | 0.025215 | 0.025215 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08732 | 0.08732 | 0.08732 | 0.0 | 0.14 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190444.0 ave 190444 max 190444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190444 Ave neighs/atom = 95.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151113961891, Press = 0.250984132994726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8400.4356 -8400.4356 -8486.7733 -8486.7733 334.13588 334.13588 23791.092 23791.092 -1436.2409 -1436.2409 58000 -8404.2854 -8404.2854 -8489.1526 -8489.1526 328.44503 328.44503 23742.46 23742.46 1551.0677 1551.0677 Loop time of 62.3046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.307 hours/ns, 16.050 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.182 | 62.182 | 62.182 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.08687 | 0.08687 | 0.08687 | 0.0 | 0.14 Other | | 0.01057 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189482.0 ave 189482 max 189482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189482 Ave neighs/atom = 94.741000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16032871914, Press = 1.75887351323749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8404.2854 -8404.2854 -8489.1526 -8489.1526 328.44503 328.44503 23742.46 23742.46 1551.0677 1551.0677 59000 -8406.1957 -8406.1957 -8494.5971 -8494.5971 342.12268 342.12268 23704.056 23704.056 3466.0868 3466.0868 Loop time of 63.0357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.371 ns/day, 17.510 hours/ns, 15.864 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.913 | 62.913 | 62.913 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 0.04 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.086922 | 0.086922 | 0.086922 | 0.0 | 0.14 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190622.0 ave 190622 max 190622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190622 Ave neighs/atom = 95.311000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17497488348, Press = -1.24058012102454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8406.1957 -8406.1957 -8494.5971 -8494.5971 342.12268 342.12268 23704.056 23704.056 3466.0868 3466.0868 60000 -8406.261 -8406.261 -8491.709 -8491.709 330.69264 330.69264 23796.064 23796.064 -2712.6975 -2712.6975 Loop time of 62.586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.385 hours/ns, 15.978 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.464 | 62.464 | 62.464 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 0.04 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.08675 | 0.08675 | 0.08675 | 0.0 | 0.14 Other | | 0.01053 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191590.0 ave 191590 max 191590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191590 Ave neighs/atom = 95.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.104379092494, Press = -0.69255644883879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8406.261 -8406.261 -8491.709 -8491.709 330.69264 330.69264 23796.064 23796.064 -2712.6975 -2712.6975 61000 -8400.6523 -8400.6523 -8489.0423 -8489.0423 342.0787 342.0787 23773.144 23773.144 -324.26405 -324.26405 Loop time of 62.8644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.462 hours/ns, 15.907 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.736 | 62.736 | 62.736 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093036 | 0.093036 | 0.093036 | 0.0 | 0.15 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189710.0 ave 189710 max 189710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189710 Ave neighs/atom = 94.855000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.111453796082, Press = 1.2461321729363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8400.6523 -8400.6523 -8489.0423 -8489.0423 342.0787 342.0787 23773.144 23773.144 -324.26405 -324.26405 62000 -8402.8368 -8402.8368 -8490.106 -8490.106 337.74077 337.74077 23737.5 23737.5 1771.9523 1771.9523 Loop time of 62.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.407 hours/ns, 15.958 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.542 | 62.542 | 62.542 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.087244 | 0.087244 | 0.087244 | 0.0 | 0.14 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189700.0 ave 189700 max 189700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189700 Ave neighs/atom = 94.850000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23761.286780554 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0