# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650763273239*${_u_distance} variable latticeconst_converted equal 4.044650763273239*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465076327324 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2499448559 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*${_u_distance}) variable V0_metal equal 66167.2499448559/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2499448559*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2499448559 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 Loop time of 86.1809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.939 hours/ns, 11.604 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.925 | 85.925 | 85.925 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038584 | 0.038584 | 0.038584 | 0.0 | 0.04 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.19885 | 0.19885 | 0.19885 | 0.0 | 0.23 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 Loop time of 86.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.144 hours/ns, 11.505 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.646 | 86.646 | 86.646 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.19439 | 0.19439 | 0.19439 | 0.0 | 0.22 Other | | 0.03913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944.0 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 Loop time of 87.3074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.069 | 87.069 | 87.069 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039361 | 0.039361 | 0.039361 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.21 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280600.0 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 Loop time of 84.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.548 hours/ns, 11.796 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.477 | 84.477 | 84.477 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078453 | 0.078453 | 0.078453 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.19832 | 0.19832 | 0.19832 | 0.0 | 0.23 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279128.0 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 Loop time of 87.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.168 hours/ns, 11.494 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.704 | 86.704 | 86.704 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058907 | 0.058907 | 0.058907 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.23 Other | | 0.03903 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279716.0 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.076764452348, Press = -155.577772305451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 Loop time of 88.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.473 hours/ns, 11.350 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.761 | 87.761 | 87.761 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099217 | 0.099217 | 0.099217 | 0.0 | 0.11 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18305 | 0.18305 | 0.18305 | 0.0 | 0.21 Other | | 0.05878 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279662.0 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.915500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721096295777, Press = 14.860961632582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 Loop time of 86.4944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.026 hours/ns, 11.561 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.2 | 86.2 | 86.2 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039078 | 0.039078 | 0.039078 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.21244 | 0.21244 | 0.21244 | 0.0 | 0.25 Other | | 0.04304 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358.0 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.839500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207204835697, Press = -20.0077084531138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 Loop time of 82.4504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.903 hours/ns, 12.128 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.223 | 82.223 | 82.223 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.05 Output | 6.36e-05 | 6.36e-05 | 6.36e-05 | 0.0 | 0.00 Modify | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.21 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280514.0 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.128500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932388222829, Press = 6.96142285642921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 Loop time of 84.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.394 hours/ns, 11.874 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.997 | 83.997 | 83.997 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038603 | 0.038603 | 0.038603 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.19 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096.0 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691169882077, Press = -1.6476169075295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 Loop time of 86.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.953 hours/ns, 11.597 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.937 | 85.937 | 85.937 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069241 | 0.069241 | 0.069241 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20566 | 0.20566 | 0.20566 | 0.0 | 0.24 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280390.0 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.097500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.429301139871, Press = -1.63277835103333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 Loop time of 84.6983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.527 hours/ns, 11.807 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.424 | 84.424 | 84.424 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.21729 | 0.21729 | 0.21729 | 0.0 | 0.26 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.409156854441, Press = 1.39601328394247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 Loop time of 78.7794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.883 hours/ns, 12.694 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.559 | 78.559 | 78.559 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.05 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280244.0 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 70.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.171938319142, Press = -3.21810151271195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.56159 256.56159 Loop time of 78.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.752 hours/ns, 12.770 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.085 | 78.085 | 78.085 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03869 | 0.03869 | 0.03869 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.21 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279318.0 ave 279318 max 279318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279318 Ave neighs/atom = 69.829500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.233505502133, Press = 4.84645267034087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.56159 256.56159 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333769 -34.333769 Loop time of 81.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.210 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.639 | 81.639 | 81.639 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039521 | 0.039521 | 0.039521 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20512 | 0.20512 | 0.20512 | 0.0 | 0.25 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279930.0 ave 279930 max 279930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279930 Ave neighs/atom = 69.982500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.168121559808, Press = -6.88489275653572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333769 -34.333769 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44105 323.44105 67578.093 67578.093 -589.10699 -589.10699 Loop time of 78.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.825 hours/ns, 12.727 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.309 | 78.309 | 78.309 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.26 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866.0 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.966500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.262927212486, Press = 2.90772012719326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44105 323.44105 67578.093 67578.093 -589.10699 -589.10699 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40085 340.40085 67482.39 67482.39 557.23776 557.23776 Loop time of 77.1669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.435 hours/ns, 12.959 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.925 | 76.925 | 76.925 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.24 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.251091224543, Press = -0.838711498116884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40085 340.40085 67482.39 67482.39 557.23776 557.23776 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77188 329.77188 67587.526 67587.526 -846.9836 -846.9836 Loop time of 76.2724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.187 hours/ns, 13.111 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.042 | 76.042 | 76.042 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.22 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280254.0 ave 280254 max 280254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280254 Ave neighs/atom = 70.063500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.156460258531, Press = 0.152757353306051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77188 329.77188 67587.526 67587.526 -846.9836 -846.9836 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19493 708.19493 Loop time of 76.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.388 hours/ns, 12.987 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.706 | 76.706 | 76.706 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079131 | 0.079131 | 0.079131 | 0.0 | 0.10 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19356 | 0.19356 | 0.19356 | 0.0 | 0.25 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279310.0 ave 279310 max 279310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279310 Ave neighs/atom = 69.827500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.183317213921, Press = 0.700686987578062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19493 708.19493 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73215 329.73215 67580.088 67580.088 -908.85758 -908.85758 Loop time of 78.1604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.711 hours/ns, 12.794 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.94 | 77.94 | 77.94 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280432.0 ave 280432 max 280432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280432 Ave neighs/atom = 70.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.069594090266, Press = -2.11228097529882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73215 329.73215 67580.088 67580.088 -908.85758 -908.85758 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95868 334.95868 67491.351 67491.351 536.75742 536.75742 Loop time of 80.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.334 hours/ns, 12.437 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.143 | 80.143 | 80.143 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.23 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434.0 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 69.858500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.108698723249, Press = 4.53833634708192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95868 334.95868 67491.351 67491.351 536.75742 536.75742 21000 -13085.666 -13085.666 -13259.76 -13259.76 336.79657 336.79657 67521.387 67521.387 176.49372 176.49372 Loop time of 81.47 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.631 hours/ns, 12.274 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.164 | 81.164 | 81.164 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075887 | 0.075887 | 0.075887 | 0.0 | 0.09 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.21145 | 0.21145 | 0.21145 | 0.0 | 0.26 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280072.0 ave 280072 max 280072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280072 Ave neighs/atom = 70.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.089440046855, Press = -1.76671461185736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13085.666 -13085.666 -13259.76 -13259.76 336.79657 336.79657 67521.387 67521.387 176.49372 176.49372 22000 -13082.098 -13082.098 -13259.745 -13259.745 343.67045 343.67045 67596.878 67596.878 -674.22892 -674.22892 Loop time of 78.8523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.611 | 78.611 | 78.611 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18406 | 0.18406 | 0.18406 | 0.0 | 0.23 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279848.0 ave 279848 max 279848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279848 Ave neighs/atom = 69.962000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.216511965648, Press = 0.622285717053305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13082.098 -13082.098 -13259.745 -13259.745 343.67045 343.67045 67596.878 67596.878 -674.22892 -674.22892 23000 -13090.015 -13090.015 -13261.907 -13261.907 332.53591 332.53591 67488.835 67488.835 293.19195 293.19195 Loop time of 78.186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.718 hours/ns, 12.790 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.924 | 77.924 | 77.924 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079102 | 0.079102 | 0.079102 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16365 | 0.16365 | 0.16365 | 0.0 | 0.21 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279218.0 ave 279218 max 279218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279218 Ave neighs/atom = 69.804500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.317985280262, Press = -0.397811331061509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13090.015 -13090.015 -13261.907 -13261.907 332.53591 332.53591 67488.835 67488.835 293.19195 293.19195 24000 -13082.891 -13082.891 -13259.016 -13259.016 340.72564 340.72564 67593.192 67593.192 -588.47528 -588.47528 Loop time of 76.0999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.139 hours/ns, 13.141 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.86 | 75.86 | 75.86 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058731 | 0.058731 | 0.058731 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.21 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280044.0 ave 280044 max 280044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280044 Ave neighs/atom = 70.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.484341857104, Press = 0.318174370006721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13082.891 -13082.891 -13259.016 -13259.016 340.72564 340.72564 67593.192 67593.192 -588.47528 -588.47528 25000 -13088.626 -13088.626 -13260.256 -13260.256 332.03025 332.03025 67414.332 67414.332 1225.4682 1225.4682 Loop time of 79.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.193 hours/ns, 12.516 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.633 | 79.633 | 79.633 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03891 | 0.03891 | 0.03891 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20453 | 0.20453 | 0.20453 | 0.0 | 0.26 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279276.0 ave 279276 max 279276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279276 Ave neighs/atom = 69.819000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.570563174695, Press = -0.461935304747952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13088.626 -13088.626 -13260.256 -13260.256 332.03025 332.03025 67414.332 67414.332 1225.4682 1225.4682 26000 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 Loop time of 75.248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.289 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.026 | 75.026 | 75.026 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.22 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280386.0 ave 280386 max 280386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280386 Ave neighs/atom = 70.096500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.632160071006, Press = 0.0692146043503875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13083.028 -13083.028 -13256.297 -13256.297 335.20116 335.20116 67652.58 67652.58 -1176.4968 -1176.4968 27000 -13087.8 -13087.8 -13258.213 -13258.213 329.67702 329.67702 67443.903 67443.903 1104.409 1104.409 Loop time of 76.2364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.177 hours/ns, 13.117 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.017 | 76.017 | 76.017 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16207 | 0.16207 | 0.16207 | 0.0 | 0.21 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278464.0 ave 278464 max 278464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278464 Ave neighs/atom = 69.616000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700927037442, Press = 0.809772328268192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13087.8 -13087.8 -13258.213 -13258.213 329.67702 329.67702 67443.903 67443.903 1104.409 1104.409 28000 -13080.346 -13080.346 -13255.883 -13255.883 339.58901 339.58901 67625.954 67625.954 -762.29895 -762.29895 Loop time of 74.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.359 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.588 | 74.588 | 74.588 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039204 | 0.039204 | 0.039204 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.20803 | 0.20803 | 0.20803 | 0.0 | 0.28 Other | | 0.02173 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280558.0 ave 280558 max 280558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280558 Ave neighs/atom = 70.139500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.789188965474, Press = -0.706548200991051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13080.346 -13080.346 -13255.883 -13255.883 339.58901 339.58901 67625.954 67625.954 -762.29895 -762.29895 29000 -13091.366 -13091.366 -13264.132 -13264.132 334.22865 334.22865 67478.54 67478.54 295.29527 295.29527 Loop time of 75.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.025 hours/ns, 13.212 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.441 | 75.441 | 75.441 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039158 | 0.039158 | 0.039158 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.25 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278754.0 ave 278754 max 278754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278754 Ave neighs/atom = 69.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860927097787, Press = 0.661974480467041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13091.366 -13091.366 -13264.132 -13264.132 334.22865 334.22865 67478.54 67478.54 295.29527 295.29527 30000 -13084.732 -13084.732 -13258.266 -13258.266 335.71356 335.71356 67546.649 67546.649 -85.865955 -85.865955 Loop time of 77.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.601 hours/ns, 12.860 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.533 | 77.533 | 77.533 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.22 Other | | 0.02081 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280146.0 ave 280146 max 280146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280146 Ave neighs/atom = 70.036500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810375014966, Press = -0.811899349057849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13084.732 -13084.732 -13258.266 -13258.266 335.71356 335.71356 67546.649 67546.649 -85.865955 -85.865955 31000 -13089.994 -13089.994 -13259.593 -13259.593 328.10094 328.10094 67547.79 67547.79 -183.17346 -183.17346 Loop time of 78.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.833 hours/ns, 12.723 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.376 | 78.376 | 78.376 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.21 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279266.0 ave 279266 max 279266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279266 Ave neighs/atom = 69.816500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793791299871, Press = 0.392446117753425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13089.994 -13089.994 -13259.593 -13259.593 328.10094 328.10094 67547.79 67547.79 -183.17346 -183.17346 32000 -13084.325 -13084.325 -13259.144 -13259.144 338.19902 338.19902 67496.677 67496.677 468.39517 468.39517 Loop time of 80.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.307 hours/ns, 12.452 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.086 | 80.086 | 80.086 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.20 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279694.0 ave 279694 max 279694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279694 Ave neighs/atom = 69.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791827458196, Press = -0.61424571542349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13084.325 -13084.325 -13259.144 -13259.144 338.19902 338.19902 67496.677 67496.677 468.39517 468.39517 33000 -13090.046 -13090.046 -13259.559 -13259.559 327.93562 327.93562 67673.813 67673.813 -1620.2177 -1620.2177 Loop time of 77.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.541 hours/ns, 12.895 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.307 | 77.307 | 77.307 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.24 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280024.0 ave 280024 max 280024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280024 Ave neighs/atom = 70.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812363744702, Press = 0.444080899469866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13090.046 -13090.046 -13259.559 -13259.559 327.93562 327.93562 67673.813 67673.813 -1620.2177 -1620.2177 34000 -13080.608 -13080.608 -13256.363 -13256.363 340.01177 340.01177 67407.437 67407.437 1714.5841 1714.5841 Loop time of 78.2197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.728 hours/ns, 12.784 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.939 | 77.939 | 77.939 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 0.29 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278454.0 ave 278454 max 278454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278454 Ave neighs/atom = 69.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860916638612, Press = 0.195144975702336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13080.608 -13080.608 -13256.363 -13256.363 340.01177 340.01177 67407.437 67407.437 1714.5841 1714.5841 35000 -13089.311 -13089.311 -13260.023 -13260.023 330.25234 330.25234 67574.965 67574.965 -564.67953 -564.67953 Loop time of 79.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.971 hours/ns, 12.643 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.804 | 78.804 | 78.804 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058931 | 0.058931 | 0.058931 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21351 | 0.21351 | 0.21351 | 0.0 | 0.27 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280418.0 ave 280418 max 280418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280418 Ave neighs/atom = 70.104500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891567228696, Press = -0.534754386429636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13089.311 -13089.311 -13260.023 -13260.023 330.25234 330.25234 67574.965 67574.965 -564.67953 -564.67953 36000 -13081.305 -13081.305 -13254.933 -13254.933 335.89501 335.89501 67519.569 67519.569 502.98227 502.98227 Loop time of 78.9264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.924 hours/ns, 12.670 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.666 | 78.666 | 78.666 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20318 | 0.20318 | 0.20318 | 0.0 | 0.26 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279164.0 ave 279164 max 279164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279164 Ave neighs/atom = 69.791000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914852151722, Press = 0.603721209312692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13081.305 -13081.305 -13254.933 -13254.933 335.89501 335.89501 67519.569 67519.569 502.98227 502.98227 37000 -13089.641 -13089.641 -13259.133 -13259.133 327.89222 327.89222 67532.149 67532.149 -3.7526156 -3.7526156 Loop time of 77.8417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.623 hours/ns, 12.847 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.615 | 77.615 | 77.615 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.21 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279370.0 ave 279370 max 279370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279370 Ave neighs/atom = 69.842500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.992544499959, Press = -0.55373639234201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13089.641 -13089.641 -13259.133 -13259.133 327.89222 327.89222 67532.149 67532.149 -3.7526156 -3.7526156 38000 -13088.81 -13088.81 -13261.154 -13261.154 333.40929 333.40929 67532.919 67532.919 -83.817864 -83.817864 Loop time of 79.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.169 hours/ns, 12.530 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.506 | 79.506 | 79.506 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07861 | 0.07861 | 0.07861 | 0.0 | 0.10 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.20389 | 0.20389 | 0.20389 | 0.0 | 0.26 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279708.0 ave 279708 max 279708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279708 Ave neighs/atom = 69.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001838486948, Press = 0.919563379830159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13088.81 -13088.81 -13261.154 -13261.154 333.40929 333.40929 67532.919 67532.919 -83.817864 -83.817864 39000 -13084.967 -13084.967 -13255.85 -13255.85 330.58593 330.58593 67519.376 67519.376 374.63453 374.63453 Loop time of 79.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.133 hours/ns, 12.551 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.383 | 79.383 | 79.383 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038576 | 0.038576 | 0.038576 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.21698 | 0.21698 | 0.21698 | 0.0 | 0.27 Other | | 0.03878 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279804.0 ave 279804 max 279804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279804 Ave neighs/atom = 69.951000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954195683088, Press = -1.26462717951827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13084.967 -13084.967 -13255.85 -13255.85 330.58593 330.58593 67519.376 67519.376 374.63453 374.63453 40000 -13088.272 -13088.272 -13261.262 -13261.262 334.66012 334.66012 67592.817 67592.817 -792.25986 -792.25986 Loop time of 78.8971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.916 hours/ns, 12.675 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.636 | 78.636 | 78.636 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.20282 | 0.20282 | 0.20282 | 0.0 | 0.26 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279694.0 ave 279694 max 279694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279694 Ave neighs/atom = 69.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.944880263066, Press = 0.970802006549662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13088.272 -13088.272 -13261.262 -13261.262 334.66012 334.66012 67592.817 67592.817 -792.25986 -792.25986 41000 -13080.938 -13080.938 -13254.618 -13254.618 335.99527 335.99527 67498.062 67498.062 778.58301 778.58301 Loop time of 79.045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.957 hours/ns, 12.651 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.803 | 78.803 | 78.803 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.23 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279040.0 ave 279040 max 279040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279040 Ave neighs/atom = 69.760000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.993268717675, Press = -0.609785935208293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13080.938 -13080.938 -13254.618 -13254.618 335.99527 335.99527 67498.062 67498.062 778.58301 778.58301 42000 -13086.398 -13086.398 -13260.315 -13260.315 336.45486 336.45486 67600.45 67600.45 -808.69565 -808.69565 Loop time of 79.0005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.945 hours/ns, 12.658 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.667 | 78.667 | 78.667 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058793 | 0.058793 | 0.058793 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24215 | 0.24215 | 0.24215 | 0.0 | 0.31 Other | | 0.03264 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279824.0 ave 279824 max 279824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279824 Ave neighs/atom = 69.956000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67532.8367205321 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0