# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13549.42 -13549.42 -13620 -13620 273.15 273.15 31153.556 31153.556 2419.8714 2419.8714 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 Loop time of 65.1172 on 1 procs for 1000 steps with 2000 atoms Performance: 1.327 ns/day, 18.088 hours/ns, 15.357 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 | 64.983 | 64.983 | 64.983 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034417 | 0.034417 | 0.034417 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.087685 | 0.087685 | 0.087685 | 0.0 | 0.13 Other | | 0.01241 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 Loop time of 67.0278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.619 hours/ns, 14.919 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.882 | 66.882 | 66.882 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034205 | 0.034205 | 0.034205 | 0.0 | 0.05 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.086537 | 0.086537 | 0.086537 | 0.0 | 0.13 Other | | 0.02528 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272076.0 ave 272076 max 272076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272076 Ave neighs/atom = 136.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5976 1881.5976 Loop time of 64.5532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.338 ns/day, 17.931 hours/ns, 15.491 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.419 | 64.419 | 64.419 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086971 | 0.086971 | 0.086971 | 0.0 | 0.13 Other | | 0.01268 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5976 1881.5976 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3166 1163.3166 Loop time of 65.7379 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.261 hours/ns, 15.212 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.521 | 65.521 | 65.521 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074298 | 0.074298 | 0.074298 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.20 Other | | 0.01245 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3166 1163.3166 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.39458 953.39458 Loop time of 64.238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.044 | 64.044 | 64.044 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054163 | 0.054163 | 0.054163 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.17 Other | | 0.03244 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074.0 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.445955050914, Press = -18.3820634184824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.39458 953.39458 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9357 1266.9357 Loop time of 67.7508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.820 hours/ns, 14.760 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.531 | 67.531 | 67.531 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053873 | 0.053873 | 0.053873 | 0.0 | 0.08 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.23 Other | | 0.01304 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272108.0 ave 272108 max 272108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272108 Ave neighs/atom = 136.05400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641695730717, Press = 18.4353548072029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9357 1266.9357 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65234 268.65234 31293.197 31293.197 751.96957 751.96957 Loop time of 66.3064 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.418 hours/ns, 15.082 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.09 | 66.09 | 66.09 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.16976 | 0.16976 | 0.16976 | 0.0 | 0.26 Other | | 0.01262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046.0 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.731178767558, Press = 13.148560937975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65234 268.65234 31293.197 31293.197 751.96957 751.96957 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65923 268.65923 31299.855 31299.855 15.117209 15.117209 Loop time of 66.478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.300 ns/day, 18.466 hours/ns, 15.043 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.292 | 66.292 | 66.292 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.05 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 0.21 Other | | 0.0125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272076.0 ave 272076 max 272076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272076 Ave neighs/atom = 136.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.476579780853, Press = -1.37976711761458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65923 268.65923 31299.855 31299.855 15.117209 15.117209 9000 -13476.951 -13476.951 -13547.14 -13547.14 271.63878 271.63878 31308.086 31308.086 -370.17002 -370.17002 Loop time of 65.9848 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.329 hours/ns, 15.155 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.826 | 65.826 | 65.826 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034195 | 0.034195 | 0.034195 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.092004 | 0.092004 | 0.092004 | 0.0 | 0.14 Other | | 0.03243 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272066.0 ave 272066 max 272066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272066 Ave neighs/atom = 136.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.328526319973, Press = -2.69277169626465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13476.951 -13476.951 -13547.14 -13547.14 271.63878 271.63878 31308.086 31308.086 -370.17002 -370.17002 10000 -13481.872 -13481.872 -13549.928 -13549.928 263.38267 263.38267 31301.595 31301.595 -275.32529 -275.32529 Loop time of 65.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.249 hours/ns, 15.222 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.538 | 65.538 | 65.538 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.17 Other | | 0.01252 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272066.0 ave 272066 max 272066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272066 Ave neighs/atom = 136.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.176604968882, Press = -4.38453943552831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13481.872 -13481.872 -13549.928 -13549.928 263.38267 263.38267 31301.595 31301.595 -275.32529 -275.32529 11000 -13477.183 -13477.183 -13548.718 -13548.718 276.84681 276.84681 31307.539 31307.539 -619.47072 -619.47072 Loop time of 66.9421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.595 hours/ns, 14.938 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.764 | 66.764 | 66.764 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054077 | 0.054077 | 0.054077 | 0.0 | 0.08 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.11161 | 0.11161 | 0.11161 | 0.0 | 0.17 Other | | 0.0125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272052.0 ave 272052 max 272052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272052 Ave neighs/atom = 136.02600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.021294541927, Press = -2.46769904706978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13477.183 -13477.183 -13548.718 -13548.718 276.84681 276.84681 31307.539 31307.539 -619.47072 -619.47072 12000 -13477.5 -13477.5 -13547.64 -13547.64 271.45052 271.45052 31317.197 31317.197 -1225.1878 -1225.1878 Loop time of 64.4746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.910 hours/ns, 15.510 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.336 | 64.336 | 64.336 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034054 | 0.034054 | 0.034054 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.091539 | 0.091539 | 0.091539 | 0.0 | 0.14 Other | | 0.01256 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074.0 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.293650656987, Press = -1.62367896289581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13477.5 -13477.5 -13547.64 -13547.64 271.45052 271.45052 31317.197 31317.197 -1225.1878 -1225.1878 13000 -13476.885 -13476.885 -13547.94 -13547.94 274.99013 274.99013 31340.528 31340.528 -3346.1007 -3346.1007 Loop time of 68.1669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.267 ns/day, 18.935 hours/ns, 14.670 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.998 | 67.998 | 67.998 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.15 Other | | 0.01262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272078.0 ave 272078 max 272078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272078 Ave neighs/atom = 136.03900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.290371605421, Press = -2.44965039690239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13476.885 -13476.885 -13547.94 -13547.94 274.99013 274.99013 31340.528 31340.528 -3346.1007 -3346.1007 14000 -13477.519 -13477.519 -13547.358 -13547.358 270.28528 270.28528 31344.644 31344.644 -3679.2553 -3679.2553 Loop time of 63.7922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.720 hours/ns, 15.676 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.655 | 63.655 | 63.655 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033779 | 0.033779 | 0.033779 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090692 | 0.090692 | 0.090692 | 0.0 | 0.14 Other | | 0.01252 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046.0 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.354522844263, Press = -4.40870786283218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13477.519 -13477.519 -13547.358 -13547.358 270.28528 270.28528 31344.644 31344.644 -3679.2553 -3679.2553 15000 -13477.417 -13477.417 -13548.546 -13548.546 275.27716 275.27716 31317.235 31317.235 -1398.1655 -1398.1655 Loop time of 62.1042 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.102 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.966 | 61.966 | 61.966 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034001 | 0.034001 | 0.034001 | 0.0 | 0.05 Output | 5.59e-05 | 5.59e-05 | 5.59e-05 | 0.0 | 0.00 Modify | 0.091373 | 0.091373 | 0.091373 | 0.0 | 0.15 Other | | 0.01243 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272048.0 ave 272048 max 272048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272048 Ave neighs/atom = 136.02400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.443063151746, Press = -5.31044548949902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13477.417 -13477.417 -13548.546 -13548.546 275.27716 275.27716 31317.235 31317.235 -1398.1655 -1398.1655 16000 -13476.851 -13476.851 -13546.66 -13546.66 270.16882 270.16882 31315.05 31315.05 -1124.1919 -1124.1919 Loop time of 61.2554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.410 ns/day, 17.015 hours/ns, 16.325 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.106 | 61.106 | 61.106 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034107 | 0.034107 | 0.034107 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.17 Other | | 0.0125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272060.0 ave 272060 max 272060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272060 Ave neighs/atom = 136.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.349863990341, Press = -5.38139795001406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13476.851 -13476.851 -13546.66 -13546.66 270.16882 270.16882 31315.05 31315.05 -1124.1919 -1124.1919 17000 -13476.973 -13476.973 -13547.167 -13547.167 271.66024 271.66024 31320.432 31320.432 -1561.2177 -1561.2177 Loop time of 59.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.452 ns/day, 16.529 hours/ns, 16.805 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.366 | 59.366 | 59.366 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03417 | 0.03417 | 0.03417 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.092114 | 0.092114 | 0.092114 | 0.0 | 0.15 Other | | 0.01321 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470.00 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272066.0 ave 272066 max 272066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272066 Ave neighs/atom = 136.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.312634044489, Press = -5.81742252788982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13476.973 -13476.973 -13547.167 -13547.167 271.66024 271.66024 31320.432 31320.432 -1561.2177 -1561.2177 18000 -13478.891 -13478.891 -13547.808 -13547.808 266.71568 266.71568 31323.002 31323.002 -1734.3627 -1734.3627 Loop time of 60.5327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.815 hours/ns, 16.520 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.39 | 60.39 | 60.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034084 | 0.034084 | 0.034084 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.096215 | 0.096215 | 0.096215 | 0.0 | 0.16 Other | | 0.01235 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272070.0 ave 272070 max 272070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272070 Ave neighs/atom = 136.03500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.227036690057, Press = -7.45342215797936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13478.891 -13478.891 -13547.808 -13547.808 266.71568 266.71568 31323.002 31323.002 -1734.3627 -1734.3627 19000 -13478.846 -13478.846 -13548.35 -13548.35 268.98585 268.98585 31308.984 31308.984 -795.46243 -795.46243 Loop time of 60.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.814 hours/ns, 16.520 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.391 | 60.391 | 60.391 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 0.06 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.093873 | 0.093873 | 0.093873 | 0.0 | 0.16 Other | | 0.01243 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050.0 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.25151376402, Press = -8.07183724080143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13478.846 -13478.846 -13548.35 -13548.35 268.98585 268.98585 31308.984 31308.984 -795.46243 -795.46243 20000 -13472.497 -13472.497 -13546.275 -13546.275 285.53065 285.53065 31303.228 31303.228 105.86718 105.86718 Loop time of 59.7716 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.603 hours/ns, 16.730 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.629 | 59.629 | 59.629 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034549 | 0.034549 | 0.034549 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.095294 | 0.095294 | 0.095294 | 0.0 | 0.16 Other | | 0.01265 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050.0 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.419575389201, Press = -4.10243596775782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13472.497 -13472.497 -13546.275 -13546.275 285.53065 285.53065 31303.228 31303.228 105.86718 105.86718 21000 -13477.77 -13477.77 -13548.288 -13548.288 272.91034 272.91034 31288.942 31288.942 1145.0523 1145.0523 Loop time of 60.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.667 hours/ns, 16.666 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.841 | 59.841 | 59.841 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034001 | 0.034001 | 0.034001 | 0.0 | 0.06 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.11483 | 0.11483 | 0.11483 | 0.0 | 0.19 Other | | 0.01259 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272068.0 ave 272068 max 272068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272068 Ave neighs/atom = 136.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.522440191095, Press = -2.23446907983339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13477.77 -13477.77 -13548.288 -13548.288 272.91034 272.91034 31288.942 31288.942 1145.0523 1145.0523 22000 -13474.532 -13474.532 -13545.734 -13545.734 275.5602 275.5602 31277.884 31277.884 2351.5087 2351.5087 Loop time of 61.7236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.145 hours/ns, 16.201 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.58 | 61.58 | 61.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.0968 | 0.0968 | 0.0968 | 0.0 | 0.16 Other | | 0.01265 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.699389901221, Press = -1.59584587125156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13474.532 -13474.532 -13545.734 -13545.734 275.5602 275.5602 31277.884 31277.884 2351.5087 2351.5087 23000 -13478.532 -13478.532 -13549.896 -13549.896 276.18546 276.18546 31265.775 31265.775 2708.1153 2708.1153 Loop time of 61.5899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.108 hours/ns, 16.236 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.436 | 61.436 | 61.436 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.10699 | 0.10699 | 0.10699 | 0.0 | 0.17 Other | | 0.01251 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074.0 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.595841088876, Press = 0.0735190272543243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13478.532 -13478.532 -13549.896 -13549.896 276.18546 276.18546 31265.775 31265.775 2708.1153 2708.1153 24000 -13477.575 -13477.575 -13548.312 -13548.312 273.75653 273.75653 31275.342 31275.342 2174.3264 2174.3264 Loop time of 61.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.032 hours/ns, 16.310 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.174 | 61.174 | 61.174 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 0.06 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.091308 | 0.091308 | 0.091308 | 0.0 | 0.15 Other | | 0.01266 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272078.0 ave 272078 max 272078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272078 Ave neighs/atom = 136.03900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.571687692308, Press = 1.48048183324021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13477.575 -13477.575 -13548.312 -13548.312 273.75653 273.75653 31275.342 31275.342 2174.3264 2174.3264 25000 -13474.214 -13474.214 -13547.346 -13547.346 283.03095 283.03095 31307.236 31307.236 -290.00704 -290.00704 Loop time of 62.2668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.388 ns/day, 17.296 hours/ns, 16.060 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.126 | 62.126 | 62.126 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 0.06 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.093637 | 0.093637 | 0.093637 | 0.0 | 0.15 Other | | 0.01237 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272056.0 ave 272056 max 272056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272056 Ave neighs/atom = 136.02800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.598519396127, Press = -0.20382023352085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13474.214 -13474.214 -13547.346 -13547.346 283.03095 283.03095 31307.236 31307.236 -290.00704 -290.00704 26000 -13478.408 -13478.408 -13547.641 -13547.641 267.94068 267.94068 31307.196 31307.196 -612.84869 -612.84869 Loop time of 62.8442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.457 hours/ns, 15.912 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.706 | 62.706 | 62.706 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.091679 | 0.091679 | 0.091679 | 0.0 | 0.15 Other | | 0.0123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272078.0 ave 272078 max 272078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272078 Ave neighs/atom = 136.03900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680051020545, Press = -1.25703432679516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13478.408 -13478.408 -13547.641 -13547.641 267.94068 267.94068 31307.196 31307.196 -612.84869 -612.84869 27000 -13476.982 -13476.982 -13548.241 -13548.241 275.77768 275.77768 31306.212 31306.212 -496.06817 -496.06817 Loop time of 61.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.442 | 61.442 | 61.442 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053892 | 0.053892 | 0.053892 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.091619 | 0.091619 | 0.091619 | 0.0 | 0.15 Other | | 0.01254 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.824306763315, Press = -1.77235398602571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13476.982 -13476.982 -13548.241 -13548.241 275.77768 275.77768 31306.212 31306.212 -496.06817 -496.06817 28000 -13477.15 -13477.15 -13548.03 -13548.03 274.31238 274.31238 31302.76 31302.76 -142.3483 -142.3483 Loop time of 64.171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.346 ns/day, 17.825 hours/ns, 15.583 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.993 | 63.993 | 63.993 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.07 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.19 Other | | 0.01271 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272068.0 ave 272068 max 272068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272068 Ave neighs/atom = 136.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860201355798, Press = -1.66313012881344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13477.15 -13477.15 -13548.03 -13548.03 274.31238 274.31238 31302.76 31302.76 -142.3483 -142.3483 29000 -13480.037 -13480.037 -13549.354 -13549.354 268.26327 268.26327 31292.351 31292.351 431.93714 431.93714 Loop time of 60.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.426 ns/day, 16.834 hours/ns, 16.501 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.466 | 60.466 | 60.466 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0339 | 0.0339 | 0.0339 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.091563 | 0.091563 | 0.091563 | 0.0 | 0.15 Other | | 0.01262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272056.0 ave 272056 max 272056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272056 Ave neighs/atom = 136.02800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926586085592, Press = -1.41215993964708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13480.037 -13480.037 -13549.354 -13549.354 268.26327 268.26327 31292.351 31292.351 431.93714 431.93714 30000 -13476.181 -13476.181 -13545.48 -13545.48 268.19172 268.19172 31297.663 31297.663 628.36317 628.36317 Loop time of 62.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.394 hours/ns, 15.970 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.455 | 62.455 | 62.455 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.11502 | 0.11502 | 0.11502 | 0.0 | 0.18 Other | | 0.01258 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272088.0 ave 272088 max 272088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272088 Ave neighs/atom = 136.04400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921650608971, Press = -1.01815592546688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13476.181 -13476.181 -13545.48 -13545.48 268.19172 268.19172 31297.663 31297.663 628.36317 628.36317 31000 -13477.702 -13477.702 -13547.453 -13547.453 269.94284 269.94284 31305.728 31305.728 -414.3992 -414.3992 Loop time of 62.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.274 hours/ns, 16.080 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.05 | 62.05 | 62.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034053 | 0.034053 | 0.034053 | 0.0 | 0.05 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.090939 | 0.090939 | 0.090939 | 0.0 | 0.15 Other | | 0.01252 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272104.0 ave 272104 max 272104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272104 Ave neighs/atom = 136.05200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934963829776, Press = -0.387816030666078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13477.702 -13477.702 -13547.453 -13547.453 269.94284 269.94284 31305.728 31305.728 -414.3992 -414.3992 32000 -13477.392 -13477.392 -13547.497 -13547.497 271.31459 271.31459 31326.493 31326.493 -2137.7545 -2137.7545 Loop time of 64.7522 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.987 hours/ns, 15.443 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.613 | 64.613 | 64.613 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.05 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.092013 | 0.092013 | 0.092013 | 0.0 | 0.14 Other | | 0.01272 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272096.0 ave 272096 max 272096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272096 Ave neighs/atom = 136.04800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878794818216, Press = -0.0578759182606212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13477.392 -13477.392 -13547.497 -13547.497 271.31459 271.31459 31326.493 31326.493 -2137.7545 -2137.7545 33000 -13476.429 -13476.429 -13545.277 -13545.277 266.44932 266.44932 31333.963 31333.963 -2593.3358 -2593.3358 Loop time of 62.0483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.392 ns/day, 17.236 hours/ns, 16.116 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.911 | 61.911 | 61.911 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.09103 | 0.09103 | 0.09103 | 0.0 | 0.15 Other | | 0.01237 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853469842119, Press = -0.615776996908483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13476.429 -13476.429 -13545.277 -13545.277 266.44932 266.44932 31333.963 31333.963 -2593.3358 -2593.3358 34000 -13478.915 -13478.915 -13547.057 -13547.057 263.71605 263.71605 31322.568 31322.568 -1897.764 -1897.764 Loop time of 60.2784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.744 hours/ns, 16.590 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.1 | 60.1 | 60.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 0.21 Other | | 0.01798 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272068.0 ave 272068 max 272068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272068 Ave neighs/atom = 136.03400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801582957543, Press = -1.3102856564788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13478.915 -13478.915 -13547.057 -13547.057 263.71605 263.71605 31322.568 31322.568 -1897.764 -1897.764 35000 -13475.673 -13475.673 -13544.993 -13544.993 268.27355 268.27355 31305.813 31305.813 -55.410222 -55.410222 Loop time of 62.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.424 hours/ns, 15.942 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.59 | 62.59 | 62.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091281 | 0.091281 | 0.091281 | 0.0 | 0.15 Other | | 0.01276 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470.00 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272076.0 ave 272076 max 272076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272076 Ave neighs/atom = 136.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.760084910783, Press = -1.48749162073333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13475.673 -13475.673 -13544.993 -13544.993 268.27355 268.27355 31305.813 31305.813 -55.410222 -55.410222 36000 -13476.613 -13476.613 -13548.993 -13548.993 280.1186 280.1186 31294.758 31294.758 483.92484 483.92484 Loop time of 61.0457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.957 hours/ns, 16.381 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.884 | 60.884 | 60.884 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.18 Other | | 0.01403 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272082.0 ave 272082 max 272082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272082 Ave neighs/atom = 136.04100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.771176662261, Press = -1.52995479712324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13476.613 -13476.613 -13548.993 -13548.993 280.1186 280.1186 31294.758 31294.758 483.92484 483.92484 37000 -13476.248 -13476.248 -13548.35 -13548.35 279.04332 279.04332 31282.335 31282.335 1645.9693 1645.9693 Loop time of 58.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.263 hours/ns, 17.080 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.39 | 58.39 | 58.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 0.06 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.19 Other | | 0.01248 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054.0 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874528227464, Press = -1.71842366295853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13476.248 -13476.248 -13548.35 -13548.35 279.04332 279.04332 31282.335 31282.335 1645.9693 1645.9693 38000 -13477.003 -13477.003 -13546.64 -13546.64 269.50071 269.50071 31257.923 31257.923 3960.9233 3960.9233 Loop time of 57.3702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.936 hours/ns, 17.431 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.232 | 57.232 | 57.232 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.16 Other | | 0.01259 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054.0 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.899038236663, Press = -1.03284595996244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13477.003 -13477.003 -13546.64 -13546.64 269.50071 269.50071 31257.923 31257.923 3960.9233 3960.9233 39000 -13476.572 -13476.572 -13547.92 -13547.92 276.12503 276.12503 31258.56 31258.56 3641.3718 3641.3718 Loop time of 57.7309 on 1 procs for 1000 steps with 2000 atoms Performance: 1.497 ns/day, 16.036 hours/ns, 17.322 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.567 | 57.567 | 57.567 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.11191 | 0.11191 | 0.11191 | 0.0 | 0.19 Other | | 0.01273 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074.0 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31301.0502558292 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0