# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5098 3103.5098 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 Loop time of 99.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.771 hours/ns, 10.002 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 | 99.845 | 99.845 | 99.845 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033562 | 0.033562 | 0.033562 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.086052 | 0.086052 | 0.086052 | 0.0 | 0.09 Other | | 0.0118 | | | 0.01 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: 336000.0 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97831 119.97831 Loop time of 97.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.157 hours/ns, 10.229 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.605 | 97.605 | 97.605 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033664 | 0.033664 | 0.033664 | 0.0 | 0.03 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.12 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324680.0 ave 324680 max 324680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324680 Ave neighs/atom = 162.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97831 119.97831 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.6412 -1327.6412 Loop time of 96.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.884 hours/ns, 10.333 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.649 | 96.649 | 96.649 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03361 | 0.03361 | 0.03361 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.086265 | 0.086265 | 0.086265 | 0.0 | 0.09 Other | | 0.01184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323450.0 ave 323450 max 323450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323450 Ave neighs/atom = 161.72500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.6412 -1327.6412 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51935 -686.51935 Loop time of 89.9634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 24.990 hours/ns, 11.116 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.812 | 89.812 | 89.812 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03334 | 0.03334 | 0.03334 | 0.0 | 0.04 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.12 Other | | 0.01199 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322738.0 ave 322738 max 322738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322738 Ave neighs/atom = 161.36900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51935 -686.51935 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89803 -781.89803 Loop time of 93.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.093 hours/ns, 10.646 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.803 | 93.803 | 93.803 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033631 | 0.033631 | 0.033631 | 0.0 | 0.04 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.086555 | 0.086555 | 0.086555 | 0.0 | 0.09 Other | | 0.01216 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323468.0 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 161.73400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.269527129011, Press = -211.389786398356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89803 -781.89803 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45842 -312.45842 Loop time of 90.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.957 ns/day, 25.077 hours/ns, 11.077 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.12 | 90.12 | 90.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.12 Other | | 0.01195 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323970.0 ave 323970 max 323970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323970 Ave neighs/atom = 161.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.226995395076, Press = -53.6556319834822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45842 -312.45842 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5834 2520.5834 Loop time of 95.1647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.435 hours/ns, 10.508 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.029 | 95.029 | 95.029 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 0.04 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.09071 | 0.09071 | 0.09071 | 0.0 | 0.10 Other | | 0.01165 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323418.0 ave 323418 max 323418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323418 Ave neighs/atom = 161.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.824750634408, Press = -31.1038657123344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5834 2520.5834 8000 -10434.762 -10434.762 -10513.019 -10513.019 302.86388 302.86388 28019.053 28019.053 1826.6876 1826.6876 Loop time of 95.5373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.538 hours/ns, 10.467 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.403 | 95.403 | 95.403 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033379 | 0.033379 | 0.033379 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089113 | 0.089113 | 0.089113 | 0.0 | 0.09 Other | | 0.01185 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323478.0 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 161.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.560211884946, Press = 2.2301875461422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10434.762 -10434.762 -10513.019 -10513.019 302.86388 302.86388 28019.053 28019.053 1826.6876 1826.6876 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11042 308.11042 28041.755 28041.755 1111.7227 1111.7227 Loop time of 96.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.822 hours/ns, 10.356 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.401 | 96.401 | 96.401 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11351 | 0.11351 | 0.11351 | 0.0 | 0.12 Other | | 0.01186 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323882.0 ave 323882 max 323882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323882 Ave neighs/atom = 161.94100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.36196734597, Press = 7.26338325731875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11042 308.11042 28041.755 28041.755 1111.7227 1111.7227 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30773 309.30773 28049.249 28049.249 437.22906 437.22906 Loop time of 95.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.489 hours/ns, 10.487 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.185 | 95.185 | 95.185 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05318 | 0.05318 | 0.05318 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10917 | 0.10917 | 0.10917 | 0.0 | 0.11 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324000.0 ave 324000 max 324000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324000 Ave neighs/atom = 162.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.441070634865, Press = 7.4335228243485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30773 309.30773 28049.249 28049.249 437.22906 437.22906 11000 -10435.268 -10435.268 -10514.952 -10514.952 308.38571 308.38571 28066.246 28066.246 -703.5978 -703.5978 Loop time of 96.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.937 hours/ns, 10.312 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.789 | 96.789 | 96.789 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12959 | 0.12959 | 0.12959 | 0.0 | 0.13 Other | | 0.01183 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323702.0 ave 323702 max 323702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323702 Ave neighs/atom = 161.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.543801268726, Press = 5.95348110340266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10435.268 -10435.268 -10514.952 -10514.952 308.38571 308.38571 28066.246 28066.246 -703.5978 -703.5978 12000 -10434.928 -10434.928 -10513.069 -10513.069 302.41293 302.41293 28078.896 28078.896 -1178.8371 -1178.8371 Loop time of 99.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.751 hours/ns, 10.009 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.768 | 99.768 | 99.768 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033771 | 0.033771 | 0.033771 | 0.0 | 0.03 Output | 8.86e-05 | 8.86e-05 | 8.86e-05 | 0.0 | 0.00 Modify | 0.091673 | 0.091673 | 0.091673 | 0.0 | 0.09 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323562.0 ave 323562 max 323562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323562 Ave neighs/atom = 161.78100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.465481148053, Press = 3.47300377665624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10434.928 -10434.928 -10513.069 -10513.069 302.41293 302.41293 28078.896 28078.896 -1178.8371 -1178.8371 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50332 319.50332 28082.951 28082.951 -1814.7706 -1814.7706 Loop time of 97.5792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.105 hours/ns, 10.248 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.436 | 97.436 | 97.436 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 0.04 Output | 0.0002445 | 0.0002445 | 0.0002445 | 0.0 | 0.00 Modify | 0.090363 | 0.090363 | 0.090363 | 0.0 | 0.09 Other | | 0.01798 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 161.65700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.537184120405, Press = -0.130245328882932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50332 319.50332 28082.951 28082.951 -1814.7706 -1814.7706 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.91006 308.91006 28085.519 28085.519 -1413.7984 -1413.7984 Loop time of 96.7687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.880 hours/ns, 10.334 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.591 | 96.591 | 96.591 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.14 Other | | 0.01178 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323294.0 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 161.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700148596585, Press = -5.49704405955493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.91006 308.91006 28085.519 28085.519 -1413.7984 -1413.7984 15000 -10431.818 -10431.818 -10513.795 -10513.795 317.25881 317.25881 28043.251 28043.251 716.0366 716.0366 Loop time of 96.2661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.741 hours/ns, 10.388 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.111 | 96.111 | 96.111 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033479 | 0.033479 | 0.033479 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.11 Other | | 0.0118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322990.0 ave 322990 max 322990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322990 Ave neighs/atom = 161.49500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710022571427, Press = -7.12616719739578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10431.818 -10431.818 -10513.795 -10513.795 317.25881 317.25881 28043.251 28043.251 716.0366 716.0366 16000 -10432.603 -10432.603 -10515.914 -10515.914 322.42342 322.42342 28021.459 28021.459 1874.8141 1874.8141 Loop time of 96.5942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.832 hours/ns, 10.353 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.458 | 96.458 | 96.458 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089243 | 0.089243 | 0.089243 | 0.0 | 0.09 Other | | 0.01335 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323408.0 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 161.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.691148097628, Press = -1.93165789792699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10432.603 -10432.603 -10515.914 -10515.914 322.42342 322.42342 28021.459 28021.459 1874.8141 1874.8141 17000 -10435.539 -10435.539 -10517.339 -10517.339 316.57339 316.57339 28018.749 28018.749 1770.6188 1770.6188 Loop time of 96.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.834 hours/ns, 10.352 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.427 | 96.427 | 96.427 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033269 | 0.033269 | 0.033269 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.14 Other | | 0.01175 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324272.0 ave 324272 max 324272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324272 Ave neighs/atom = 162.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.766114804035, Press = 1.41811005147239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10435.539 -10435.539 -10517.339 -10517.339 316.57339 316.57339 28018.749 28018.749 1770.6188 1770.6188 18000 -10431.83 -10431.83 -10513.499 -10513.499 316.06745 316.06745 28036.748 28036.748 1374.039 1374.039 Loop time of 92.3269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.646 hours/ns, 10.831 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.126 | 92.126 | 92.126 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053246 | 0.053246 | 0.053246 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13574 | 0.13574 | 0.13574 | 0.0 | 0.15 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324360.0 ave 324360 max 324360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324360 Ave neighs/atom = 162.18000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794625722748, Press = 3.48352321950417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10431.83 -10431.83 -10513.499 -10513.499 316.06745 316.06745 28036.748 28036.748 1374.039 1374.039 19000 -10429.614 -10429.614 -10513.286 -10513.286 323.81975 323.81975 28060.907 28060.907 116.79694 116.79694 Loop time of 88.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.594 hours/ns, 11.294 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.373 | 88.373 | 88.373 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063379 | 0.063379 | 0.063379 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.092231 | 0.092231 | 0.092231 | 0.0 | 0.10 Other | | 0.01182 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323970.0 ave 323970 max 323970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323970 Ave neighs/atom = 161.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822354711813, Press = 4.164034045003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10429.614 -10429.614 -10513.286 -10513.286 323.81975 323.81975 28060.907 28060.907 116.79694 116.79694 20000 -10434.752 -10434.752 -10515.133 -10515.133 311.08393 311.08393 28083.466 28083.466 -1505.1081 -1505.1081 Loop time of 88.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.647 hours/ns, 11.270 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.555 | 88.555 | 88.555 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053455 | 0.053455 | 0.053455 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.12 Other | | 0.01194 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323388.0 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 161.69400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013289818351, Press = 2.69678315726964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10434.752 -10434.752 -10515.133 -10515.133 311.08393 311.08393 28083.466 28083.466 -1505.1081 -1505.1081 21000 -10428.865 -10428.865 -10512.321 -10512.321 322.98408 322.98408 28125.568 28125.568 -3330.5577 -3330.5577 Loop time of 89.3792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.967 ns/day, 24.828 hours/ns, 11.188 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.244 | 89.244 | 89.244 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 0.04 Output | 6.49e-05 | 6.49e-05 | 6.49e-05 | 0.0 | 0.00 Modify | 0.089828 | 0.089828 | 0.089828 | 0.0 | 0.10 Other | | 0.01183 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323258.0 ave 323258 max 323258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323258 Ave neighs/atom = 161.62900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.125075183366, Press = -0.325309542504913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10428.865 -10428.865 -10512.321 -10512.321 322.98408 322.98408 28125.568 28125.568 -3330.5577 -3330.5577 22000 -10434.53 -10434.53 -10516.423 -10516.423 316.93546 316.93546 28101.1 28101.1 -2528.6155 -2528.6155 Loop time of 88.9542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.710 hours/ns, 11.242 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.815 | 88.815 | 88.815 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.092224 | 0.092224 | 0.092224 | 0.0 | 0.10 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322528.0 ave 322528 max 322528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322528 Ave neighs/atom = 161.26400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.296467540175, Press = -3.12501263067414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10434.53 -10434.53 -10516.423 -10516.423 316.93546 316.93546 28101.1 28101.1 -2528.6155 -2528.6155 23000 -10431.312 -10431.312 -10511.583 -10511.583 310.65697 310.65697 28064.467 28064.467 -80.502035 -80.502035 Loop time of 88.9649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.712 hours/ns, 11.240 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.83 | 88.83 | 88.83 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 0.04 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.090208 | 0.090208 | 0.090208 | 0.0 | 0.10 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323268.0 ave 323268 max 323268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323268 Ave neighs/atom = 161.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.347982547022, Press = -1.70231561042203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10431.312 -10431.312 -10511.583 -10511.583 310.65697 310.65697 28064.467 28064.467 -80.502035 -80.502035 24000 -10433.178 -10433.178 -10514.25 -10514.25 313.75748 313.75748 28050.098 28050.098 429.21077 429.21077 Loop time of 87.9273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.424 hours/ns, 11.373 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.787 | 87.787 | 87.787 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033509 | 0.033509 | 0.033509 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.094963 | 0.094963 | 0.094963 | 0.0 | 0.11 Other | | 0.01171 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323518.0 ave 323518 max 323518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323518 Ave neighs/atom = 161.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267324753249, Press = -0.483756670986654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10433.178 -10433.178 -10514.25 -10514.25 313.75748 313.75748 28050.098 28050.098 429.21077 429.21077 25000 -10436.317 -10436.317 -10516.936 -10516.936 312.00476 312.00476 28034.171 28034.171 1217.2587 1217.2587 Loop time of 90.8298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.951 ns/day, 25.231 hours/ns, 11.010 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.674 | 90.674 | 90.674 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.089663 | 0.089663 | 0.089663 | 0.0 | 0.10 Other | | 0.03191 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323968.0 ave 323968 max 323968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323968 Ave neighs/atom = 161.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 28056.7929262399 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0