# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.153576523065567*${_u_distance} variable latticeconst_converted equal 3.153576523065567*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15357652306557 Lattice spacing in x,y,z = 3.15358 3.15358 3.15358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0006001 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 kim_interactions W #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 pair_coeff * * W #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31362.4600759414 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*${_u_distance}) variable V0_metal equal 31362.4600759414/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31362.4600759414*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31362.4600759414 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.0478 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17571.87 -17571.87 -17647.617 -17647.617 293.15 293.15 31362.46 31362.46 2579.8014 2579.8014 1000 -17494.931 -17494.931 -17573.139 -17573.139 302.67018 302.67018 31461.4 31461.4 2061.3527 2061.3527 Loop time of 34.3911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.512 ns/day, 9.553 hours/ns, 29.077 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.137 | 34.137 | 34.137 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.37 Other | | 0.01768 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916000 ave 916000 max 916000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916000 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17494.931 -17494.931 -17573.139 -17573.139 302.67018 302.67018 31461.4 31461.4 2061.3527 2061.3527 2000 -17496.351 -17496.351 -17571.658 -17571.658 291.44792 291.44792 31496.643 31496.643 -1674.5435 -1674.5435 Loop time of 37.056 on 1 procs for 1000 steps with 2000 atoms Performance: 2.332 ns/day, 10.293 hours/ns, 26.986 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.692 | 36.692 | 36.692 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.43 Other | | 0.06304 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 946318 ave 946318 max 946318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946318 Ave neighs/atom = 473.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.351 -17496.351 -17571.658 -17571.658 291.44792 291.44792 31496.643 31496.643 -1674.5435 -1674.5435 3000 -17497.534 -17497.534 -17573.199 -17573.199 292.83361 292.83361 31490.816 31490.816 -1194.7512 -1194.7512 Loop time of 40.4211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.228 hours/ns, 24.740 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.165 | 40.165 | 40.165 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083604 | 0.083604 | 0.083604 | 0.0 | 0.21 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.38 Other | | 0.01911 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939920 ave 939920 max 939920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939920 Ave neighs/atom = 469.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17497.534 -17497.534 -17573.199 -17573.199 292.83361 292.83361 31490.816 31490.816 -1194.7512 -1194.7512 4000 -17493.587 -17493.587 -17570.475 -17570.475 297.56502 297.56502 31503.14 31503.14 -2178.1943 -2178.1943 Loop time of 37.6663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.294 ns/day, 10.463 hours/ns, 26.549 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.392 | 37.392 | 37.392 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096452 | 0.096452 | 0.096452 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.42 Other | | 0.01806 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941324 ave 941324 max 941324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941324 Ave neighs/atom = 470.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17493.587 -17493.587 -17570.475 -17570.475 297.56502 297.56502 31503.14 31503.14 -2178.1943 -2178.1943 5000 -17497.728 -17497.728 -17572.903 -17572.903 290.93143 290.93143 31476.028 31476.028 367.65336 367.65336 Loop time of 37.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.309 hours/ns, 26.946 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.866 | 36.866 | 36.866 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083891 | 0.083891 | 0.083891 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.38 Other | | 0.01887 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939858 ave 939858 max 939858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939858 Ave neighs/atom = 469.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.137687231959, Press = 84.3190449968532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.728 -17497.728 -17572.903 -17572.903 290.93143 290.93143 31476.028 31476.028 367.65336 367.65336 6000 -17495.697 -17495.697 -17569.887 -17569.887 287.12256 287.12256 31442.78 31442.78 4211.2356 4211.2356 Loop time of 35.398 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.833 hours/ns, 28.250 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.127 | 35.127 | 35.127 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086759 | 0.086759 | 0.086759 | 0.0 | 0.25 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 0.43 Other | | 0.03157 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942664 ave 942664 max 942664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942664 Ave neighs/atom = 471.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.924394439867, Press = -2.41113913894052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17495.697 -17495.697 -17569.887 -17569.887 287.12256 287.12256 31442.78 31442.78 4211.2356 4211.2356 7000 -17496.052 -17496.052 -17569.402 -17569.402 283.87136 283.87136 31456.039 31456.039 2851.6571 2851.6571 Loop time of 34.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.471 ns/day, 9.713 hours/ns, 28.599 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.649 | 34.649 | 34.649 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083784 | 0.083784 | 0.083784 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20208 | 0.20208 | 0.20208 | 0.0 | 0.58 Other | | 0.03111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 945640 ave 945640 max 945640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945640 Ave neighs/atom = 472.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.35344477326, Press = -22.4637386941953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17496.052 -17496.052 -17569.402 -17569.402 283.87136 283.87136 31456.039 31456.039 2851.6571 2851.6571 8000 -17498.536 -17498.536 -17572.328 -17572.328 285.5862 285.5862 31468.154 31468.154 1178.045 1178.045 Loop time of 36.917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.088 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.677 | 36.677 | 36.677 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069904 | 0.069904 | 0.069904 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15259 | 0.15259 | 0.15259 | 0.0 | 0.41 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 944356 ave 944356 max 944356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944356 Ave neighs/atom = 472.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.366833509987, Press = -28.5958332771633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17498.536 -17498.536 -17572.328 -17572.328 285.5862 285.5862 31468.154 31468.154 1178.045 1178.045 9000 -17494.363 -17494.363 -17570.319 -17570.319 293.95842 293.95842 31491.854 31491.854 -917.4396 -917.4396 Loop time of 41.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.443 hours/ns, 24.275 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.889 | 40.889 | 40.889 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17669 | 0.17669 | 0.17669 | 0.0 | 0.43 Other | | 0.01834 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941614 ave 941614 max 941614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941614 Ave neighs/atom = 470.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.118023703912, Press = -25.4487336101989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17494.363 -17494.363 -17570.319 -17570.319 293.95842 293.95842 31491.854 31491.854 -917.4396 -917.4396 10000 -17494.604 -17494.604 -17571.236 -17571.236 296.57167 296.57167 31513.693 31513.693 -3389.8829 -3389.8829 Loop time of 39.5186 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.977 hours/ns, 25.305 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.186 | 39.186 | 39.186 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085882 | 0.085882 | 0.085882 | 0.0 | 0.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.2159 | 0.2159 | 0.2159 | 0.0 | 0.55 Other | | 0.03102 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941810 ave 941810 max 941810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941810 Ave neighs/atom = 470.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.413932340232, Press = -14.6882427633844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17494.604 -17494.604 -17571.236 -17571.236 296.57167 296.57167 31513.693 31513.693 -3389.8829 -3389.8829 11000 -17493.548 -17493.548 -17569.615 -17569.615 294.38437 294.38437 31522.405 31522.405 -4088.5833 -4088.5833 Loop time of 37.3097 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.364 hours/ns, 26.803 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.033 | 37.033 | 37.033 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085005 | 0.085005 | 0.085005 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.43 Other | | 0.03087 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 937386 ave 937386 max 937386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937386 Ave neighs/atom = 468.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558369430008, Press = -0.620220658714823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17493.548 -17493.548 -17569.615 -17569.615 294.38437 294.38437 31522.405 31522.405 -4088.5833 -4088.5833 12000 -17498.155 -17498.155 -17574.591 -17574.591 295.81794 295.81794 31480.374 31480.374 -308.95042 -308.95042 Loop time of 35.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.959 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.489 | 35.489 | 35.489 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087216 | 0.087216 | 0.087216 | 0.0 | 0.24 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.43 Other | | 0.03805 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939124 ave 939124 max 939124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939124 Ave neighs/atom = 469.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928082834983, Press = 1.6178900262409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17498.155 -17498.155 -17574.591 -17574.591 295.81794 295.81794 31480.374 31480.374 -308.95042 -308.95042 13000 -17494.313 -17494.313 -17571.335 -17571.335 298.08212 298.08212 31468.01 31468.01 1482.4459 1482.4459 Loop time of 38.8663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.223 ns/day, 10.796 hours/ns, 25.729 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.559 | 38.559 | 38.559 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084786 | 0.084786 | 0.084786 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20392 | 0.20392 | 0.20392 | 0.0 | 0.52 Other | | 0.01824 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939230 ave 939230 max 939230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939230 Ave neighs/atom = 469.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932268483607, Press = -3.87317804667594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17494.313 -17494.313 -17571.335 -17571.335 298.08212 298.08212 31468.01 31468.01 1482.4459 1482.4459 14000 -17496.826 -17496.826 -17570.366 -17570.366 284.60835 284.60835 31463.006 31463.006 1974.6387 1974.6387 Loop time of 39.5165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.977 hours/ns, 25.306 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.204 | 39.204 | 39.204 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.41 Other | | 0.0311 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942356 ave 942356 max 942356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942356 Ave neighs/atom = 471.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292711182516, Press = -6.55897476130288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17496.826 -17496.826 -17570.366 -17570.366 284.60835 284.60835 31463.006 31463.006 1974.6387 1974.6387 15000 -17494.62 -17494.62 -17570.308 -17570.308 292.92241 292.92241 31469.492 31469.492 1415.0219 1415.0219 Loop time of 34.8029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.733 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.501 | 34.501 | 34.501 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.32 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.50 Other | | 0.01818 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939540 ave 939540 max 939540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939540 Ave neighs/atom = 469.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.346557748768, Press = -9.92219544610022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17494.62 -17494.62 -17570.308 -17570.308 292.92241 292.92241 31469.492 31469.492 1415.0219 1415.0219 16000 -17501.346 -17501.346 -17576.125 -17576.125 289.40369 289.40369 31479.309 31479.309 -494.00823 -494.00823 Loop time of 39.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.55 | 39.55 | 39.55 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.40 Other | | 0.04008 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 943386 ave 943386 max 943386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943386 Ave neighs/atom = 471.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.088694112063, Press = -10.5860758572725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17501.346 -17501.346 -17576.125 -17576.125 289.40369 289.40369 31479.309 31479.309 -494.00823 -494.00823 17000 -17494.748 -17494.748 -17571.564 -17571.564 297.28548 297.28548 31525.628 31525.628 -4578.5319 -4578.5319 Loop time of 38.581 on 1 procs for 1000 steps with 2000 atoms Performance: 2.239 ns/day, 10.717 hours/ns, 25.919 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.314 | 38.314 | 38.314 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089398 | 0.089398 | 0.089398 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.41 Other | | 0.01789 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938250 ave 938250 max 938250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938250 Ave neighs/atom = 469.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016476998432, Press = -9.35242750429692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17494.748 -17494.748 -17571.564 -17571.564 297.28548 297.28548 31525.628 31525.628 -4578.5319 -4578.5319 18000 -17491.52 -17491.52 -17567.053 -17567.053 292.32071 292.32071 31505.937 31505.937 -2032.6476 -2032.6476 Loop time of 42.2233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.729 hours/ns, 23.684 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.865 | 41.865 | 41.865 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.40 Other | | 0.05872 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939688 ave 939688 max 939688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939688 Ave neighs/atom = 469.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.052264686654, Press = -3.10127581395189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17491.52 -17491.52 -17567.053 -17567.053 292.32071 292.32071 31505.937 31505.937 -2032.6476 -2032.6476 19000 -17497.908 -17497.908 -17572.448 -17572.448 288.47644 288.47644 31477.996 31477.996 196.30783 196.30783 Loop time of 35.457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.203 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.195 | 35.195 | 35.195 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070757 | 0.070757 | 0.070757 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16969 | 0.16969 | 0.16969 | 0.0 | 0.48 Other | | 0.02136 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938944 ave 938944 max 938944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938944 Ave neighs/atom = 469.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.174568307477, Press = -2.12856212047594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17497.908 -17497.908 -17572.448 -17572.448 288.47644 288.47644 31477.996 31477.996 196.30783 196.30783 20000 -17498.328 -17498.328 -17573.38 -17573.38 290.45824 290.45824 31456.418 31456.418 2374.1572 2374.1572 Loop time of 44.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.852 | 43.852 | 43.852 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18484 | 0.18484 | 0.18484 | 0.0 | 0.42 Other | | 0.038 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942224 ave 942224 max 942224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942224 Ave neighs/atom = 471.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.080207554422, Press = -1.87406249580911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17498.328 -17498.328 -17573.38 -17573.38 290.45824 290.45824 31456.418 31456.418 2374.1572 2374.1572 21000 -17497.161 -17497.161 -17574.247 -17574.247 298.33015 298.33015 31439.291 31439.291 4084.917 4084.917 Loop time of 55.4285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.559 ns/day, 15.397 hours/ns, 18.041 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.971 | 54.971 | 54.971 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17222 | 0.17222 | 0.17222 | 0.0 | 0.31 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.23596 | 0.23596 | 0.23596 | 0.0 | 0.43 Other | | 0.0496 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 941850 ave 941850 max 941850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941850 Ave neighs/atom = 470.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.094216513376, Press = -3.95003573744777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17497.161 -17497.161 -17574.247 -17574.247 298.33015 298.33015 31439.291 31439.291 4084.917 4084.917 22000 -17492.684 -17492.684 -17568.993 -17568.993 295.32254 295.32254 31478.815 31478.815 507.13323 507.13323 Loop time of 47.0894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.835 ns/day, 13.080 hours/ns, 21.236 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.652 | 46.652 | 46.652 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.23 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27073 | 0.27073 | 0.27073 | 0.0 | 0.57 Other | | 0.05704 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942196 ave 942196 max 942196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942196 Ave neighs/atom = 471.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20965332396, Press = -7.09639622095334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17492.684 -17492.684 -17568.993 -17568.993 295.32254 295.32254 31478.815 31478.815 507.13323 507.13323 23000 -17495.298 -17495.298 -17572.479 -17572.479 298.70031 298.70031 31486.929 31486.929 -668.22196 -668.22196 Loop time of 50.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 1.705 ns/day, 14.080 hours/ns, 19.729 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.295 | 50.295 | 50.295 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21423 | 0.21423 | 0.21423 | 0.0 | 0.42 Other | | 0.0273 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940256 ave 940256 max 940256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940256 Ave neighs/atom = 470.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266677813513, Press = -4.00679560681718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17495.298 -17495.298 -17572.479 -17572.479 298.70031 298.70031 31486.929 31486.929 -668.22196 -668.22196 24000 -17495.884 -17495.884 -17569.131 -17569.131 283.47401 283.47401 31491.357 31491.357 -846.8996 -846.8996 Loop time of 49.483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.746 ns/day, 13.745 hours/ns, 20.209 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.102 | 49.102 | 49.102 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14151 | 0.14151 | 0.14151 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19639 | 0.19639 | 0.19639 | 0.0 | 0.40 Other | | 0.04323 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 939260 ave 939260 max 939260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939260 Ave neighs/atom = 469.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355615683418, Press = -2.52714927349073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17495.884 -17495.884 -17569.131 -17569.131 283.47401 283.47401 31491.357 31491.357 -846.8996 -846.8996 25000 -17495.352 -17495.352 -17571.184 -17571.184 293.47912 293.47912 31488.228 31488.228 -736.91258 -736.91258 Loop time of 49.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.736 ns/day, 13.823 hours/ns, 20.095 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.392 | 49.392 | 49.392 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23869 | 0.23869 | 0.23869 | 0.0 | 0.48 Other | | 0.01778 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 942094 ave 942094 max 942094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942094 Ave neighs/atom = 471.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35640464379, Press = -1.18101245219496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17495.352 -17495.352 -17571.184 -17571.184 293.47912 293.47912 31488.228 31488.228 -736.91258 -736.91258 26000 -17497.132 -17497.132 -17571.919 -17571.919 289.43258 289.43258 31467.669 31467.669 1338.8871 1338.8871 Loop time of 41.5692 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.547 hours/ns, 24.056 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.254 | 41.254 | 41.254 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19023 | 0.19023 | 0.19023 | 0.0 | 0.46 Other | | 0.01816 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 938082 ave 938082 max 938082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938082 Ave neighs/atom = 469.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31481.1763544644 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0