# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.034461110830307*${_u_distance} variable latticeconst_converted equal 5.034461110830307*1 lattice bcc ${latticeconst_converted} lattice bcc 5.03446111083031 Lattice spacing in x,y,z = 5.03446 5.03446 5.03446 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000669956 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 kim_interactions Ba #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ba__MO_229241184339_004 pair_coeff * * Ba #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 127602.437759586 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 127602.437759586/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 127602.437759586/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 127602.437759586/(1*1*${_u_distance}) variable V0_metal equal 127602.437759586/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 127602.437759586*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 127602.437759586 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.9421 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 -3422.5223 -3422.5223 -3487.934 -3487.934 253.15 253.15 127602.44 127602.44 547.53863 547.53863 1000 -3345.1812 -3345.1812 -3415.7152 -3415.7152 272.97403 272.97403 130717.22 130717.22 -256.88261 -256.88261 Loop time of 49.5142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.754 hours/ns, 20.196 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.058 | 49.058 | 49.058 | 0.0 | 99.08 Neigh | 0.16783 | 0.16783 | 0.16783 | 0.0 | 0.34 Comm | 0.094081 | 0.094081 | 0.094081 | 0.0 | 0.19 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.36 Other | | 0.01788 | | | 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: 871468 ave 871468 max 871468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 871468 Ave neighs/atom = 435.734 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3345.1812 -3345.1812 -3415.7152 -3415.7152 272.97403 272.97403 130717.22 130717.22 -256.88261 -256.88261 2000 -3350.8973 -3350.8973 -3416.8884 -3416.8884 255.3927 255.3927 129940.98 129940.98 224.54786 224.54786 Loop time of 41.7384 on 1 procs for 1000 steps with 2000 atoms Performance: 2.070 ns/day, 11.594 hours/ns, 23.959 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.326 | 41.326 | 41.326 | 0.0 | 99.01 Neigh | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.34 Comm | 0.099268 | 0.099268 | 0.099268 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.34 Other | | 0.02985 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868716 ave 868716 max 868716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868716 Ave neighs/atom = 434.358 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3350.8973 -3350.8973 -3416.8884 -3416.8884 255.3927 255.3927 129940.98 129940.98 224.54786 224.54786 3000 -3353.5092 -3353.5092 -3420.634 -3420.634 259.77985 259.77985 130396.86 130396.86 -159.58524 -159.58524 Loop time of 49.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.732 ns/day, 13.853 hours/ns, 20.052 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.414 | 49.414 | 49.414 | 0.0 | 99.08 Neigh | 0.22911 | 0.22911 | 0.22911 | 0.0 | 0.46 Comm | 0.078532 | 0.078532 | 0.078532 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.26 Other | | 0.01792 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867400 ave 867400 max 867400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867400 Ave neighs/atom = 433.7 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3353.5092 -3353.5092 -3420.634 -3420.634 259.77985 259.77985 130396.86 130396.86 -159.58524 -159.58524 4000 -3359.6221 -3359.6221 -3424.98 -3424.98 252.94181 252.94181 129968.02 129968.02 42.119738 42.119738 Loop time of 51.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.273 hours/ns, 19.462 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.754 | 50.754 | 50.754 | 0.0 | 98.78 Neigh | 0.23867 | 0.23867 | 0.23867 | 0.0 | 0.46 Comm | 0.17037 | 0.17037 | 0.17037 | 0.0 | 0.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.39 Other | | 0.01779 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867624 ave 867624 max 867624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867624 Ave neighs/atom = 433.812 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3359.6221 -3359.6221 -3424.98 -3424.98 252.94181 252.94181 129968.02 129968.02 42.119738 42.119738 5000 -3358.5552 -3358.5552 -3423.7745 -3423.7745 252.40545 252.40545 129986.73 129986.73 45.848892 45.848892 Loop time of 47.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.801 ns/day, 13.323 hours/ns, 20.849 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.524 | 47.524 | 47.524 | 0.0 | 99.08 Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.27 Comm | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.27 Other | | 0.01791 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869778 ave 869778 max 869778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869778 Ave neighs/atom = 434.889 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.618769404277, Press = -91.4491736676011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3358.5552 -3358.5552 -3423.7745 -3423.7745 252.40545 252.40545 129986.73 129986.73 45.848892 45.848892 6000 -3356.2634 -3356.2634 -3421.6396 -3421.6396 253.01265 253.01265 130436.63 130436.63 -224.43301 -224.43301 Loop time of 45.2145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.911 ns/day, 12.560 hours/ns, 22.117 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.809 | 44.809 | 44.809 | 0.0 | 99.10 Neigh | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.26 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13545 | 0.13545 | 0.13545 | 0.0 | 0.30 Other | | 0.03101 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867522 ave 867522 max 867522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867522 Ave neighs/atom = 433.761 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.249052204514, Press = 4.18301347845892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3356.2634 -3356.2634 -3421.6396 -3421.6396 253.01265 253.01265 130436.63 130436.63 -224.43301 -224.43301 7000 -3354.019 -3354.019 -3421.1841 -3421.1841 259.93603 259.93603 129590.1 129590.1 396.68307 396.68307 Loop time of 49.6854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.801 hours/ns, 20.127 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.137 | 49.137 | 49.137 | 0.0 | 98.90 Neigh | 0.23557 | 0.23557 | 0.23557 | 0.0 | 0.47 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19418 | 0.19418 | 0.19418 | 0.0 | 0.39 Other | | 0.018 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866326 ave 866326 max 866326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866326 Ave neighs/atom = 433.163 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.433366725032, Press = 0.283804806921192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3354.019 -3354.019 -3421.1841 -3421.1841 259.93603 259.93603 129590.1 129590.1 396.68307 396.68307 8000 -3353.3797 -3353.3797 -3419.113 -3419.113 254.39469 254.39469 130463.92 130463.92 -195.02595 -195.02595 Loop time of 46.0816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.800 hours/ns, 21.701 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.611 | 45.611 | 45.611 | 0.0 | 98.98 Neigh | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.45 Comm | 0.086532 | 0.086532 | 0.086532 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14473 | 0.14473 | 0.14473 | 0.0 | 0.31 Other | | 0.03081 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 872898 ave 872898 max 872898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872898 Ave neighs/atom = 436.449 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.959115307063, Press = -2.53621256451774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3353.3797 -3353.3797 -3419.113 -3419.113 254.39469 254.39469 130463.92 130463.92 -195.02595 -195.02595 9000 -3352.7353 -3352.7353 -3418.6179 -3418.6179 254.97282 254.97282 130131.44 130131.44 48.180624 48.180624 Loop time of 47.9874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.800 ns/day, 13.330 hours/ns, 20.839 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.504 | 47.504 | 47.504 | 0.0 | 98.99 Neigh | 0.18085 | 0.18085 | 0.18085 | 0.0 | 0.38 Comm | 0.086514 | 0.086514 | 0.086514 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19798 | 0.19798 | 0.19798 | 0.0 | 0.41 Other | | 0.01816 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869628 ave 869628 max 869628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869628 Ave neighs/atom = 434.814 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.198185757335, Press = 0.840325681625758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3352.7353 -3352.7353 -3418.6179 -3418.6179 254.97282 254.97282 130131.44 130131.44 48.180624 48.180624 10000 -3354.951 -3354.951 -3420.3738 -3420.3738 253.19288 253.19288 130116.04 130116.04 15.642203 15.642203 Loop time of 45.5831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.895 ns/day, 12.662 hours/ns, 21.938 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.037 | 45.037 | 45.037 | 0.0 | 98.80 Neigh | 0.23527 | 0.23527 | 0.23527 | 0.0 | 0.52 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 0.28 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.37 Other | | 0.01775 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868594 ave 868594 max 868594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868594 Ave neighs/atom = 434.297 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.068043046259, Press = -1.17188459752696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3354.951 -3354.951 -3420.3738 -3420.3738 253.19288 253.19288 130116.04 130116.04 15.642203 15.642203 11000 -3356.3963 -3356.3963 -3420.7647 -3420.7647 249.11203 249.11203 130284.64 130284.64 -104.54479 -104.54479 Loop time of 45.0976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.916 ns/day, 12.527 hours/ns, 22.174 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.583 | 44.583 | 44.583 | 0.0 | 98.86 Neigh | 0.1797 | 0.1797 | 0.1797 | 0.0 | 0.40 Comm | 0.1116 | 0.1116 | 0.1116 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18137 | 0.18137 | 0.18137 | 0.0 | 0.40 Other | | 0.04219 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870030 ave 870030 max 870030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870030 Ave neighs/atom = 435.015 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.02146277002, Press = 0.208412757876752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3356.3963 -3356.3963 -3420.7647 -3420.7647 249.11203 249.11203 130284.64 130284.64 -104.54479 -104.54479 12000 -3356.4319 -3356.4319 -3423.3693 -3423.3693 259.05486 259.05486 129728.64 129728.64 248.85574 248.85574 Loop time of 46.7432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.191 | 46.191 | 46.191 | 0.0 | 98.82 Neigh | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.32 Comm | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19786 | 0.19786 | 0.19786 | 0.0 | 0.42 Other | | 0.05216 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870940 ave 870940 max 870940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870940 Ave neighs/atom = 435.47 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.742504728559, Press = -0.0636701266825185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3356.4319 -3356.4319 -3423.3693 -3423.3693 259.05486 259.05486 129728.64 129728.64 248.85574 248.85574 13000 -3355.2336 -3355.2336 -3421.3908 -3421.3908 256.03536 256.03536 130468.14 130468.14 -240.6745 -240.6745 Loop time of 44.3921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.527 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.907 | 43.907 | 43.907 | 0.0 | 98.91 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.37 Comm | 0.08733 | 0.08733 | 0.08733 | 0.0 | 0.20 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21556 | 0.21556 | 0.21556 | 0.0 | 0.49 Other | | 0.01795 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868172 ave 868172 max 868172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868172 Ave neighs/atom = 434.086 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.801778038945, Press = -1.09829145385664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3355.2336 -3355.2336 -3421.3908 -3421.3908 256.03536 256.03536 130468.14 130468.14 -240.6745 -240.6745 14000 -3353.44 -3353.44 -3417.7061 -3417.7061 248.7166 248.7166 130096.27 130096.27 80.348229 80.348229 Loop time of 39.0964 on 1 procs for 1000 steps with 2000 atoms Performance: 2.210 ns/day, 10.860 hours/ns, 25.578 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.569 | 38.569 | 38.569 | 0.0 | 98.65 Neigh | 0.2302 | 0.2302 | 0.2302 | 0.0 | 0.59 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.41 Other | | 0.0177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870314 ave 870314 max 870314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870314 Ave neighs/atom = 435.157 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813835936532, Press = 1.05641044113267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3353.44 -3353.44 -3417.7061 -3417.7061 248.7166 248.7166 130096.27 130096.27 80.348229 80.348229 15000 -3352.2631 -3352.2631 -3419.4181 -3419.4181 259.89689 259.89689 130124 130124 44.602938 44.602938 Loop time of 39.4131 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.948 hours/ns, 25.372 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.969 | 38.969 | 38.969 | 0.0 | 98.87 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.45 Comm | 0.11403 | 0.11403 | 0.11403 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1355 | 0.1355 | 0.1355 | 0.0 | 0.34 Other | | 0.01761 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866350 ave 866350 max 866350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866350 Ave neighs/atom = 433.175 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.956138567516, Press = -1.28625486665159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3352.2631 -3352.2631 -3419.4181 -3419.4181 259.89689 259.89689 130124 130124 44.602938 44.602938 16000 -3356.1515 -3356.1515 -3421.0495 -3421.0495 251.16207 251.16207 130298.3 130298.3 -129.49474 -129.49474 Loop time of 37.2269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.862 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.808 | 36.808 | 36.808 | 0.0 | 98.88 Neigh | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.37 Comm | 0.074106 | 0.074106 | 0.074106 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18707 | 0.18707 | 0.18707 | 0.0 | 0.50 Other | | 0.01794 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870478 ave 870478 max 870478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870478 Ave neighs/atom = 435.239 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988361748408, Press = 0.410214936123532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3356.1515 -3356.1515 -3421.0495 -3421.0495 251.16207 251.16207 130298.3 130298.3 -129.49474 -129.49474 17000 -3355.9205 -3355.9205 -3421.5677 -3421.5677 254.06157 254.06157 129964.37 129964.37 95.555165 95.555165 Loop time of 32.504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.765 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.183 | 32.183 | 32.183 | 0.0 | 99.01 Neigh | 0.095049 | 0.095049 | 0.095049 | 0.0 | 0.29 Comm | 0.072278 | 0.072278 | 0.072278 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 0.42 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869944 ave 869944 max 869944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869944 Ave neighs/atom = 434.972 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.925181982812, Press = -0.332527614700861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3355.9205 -3355.9205 -3421.5677 -3421.5677 254.06157 254.06157 129964.37 129964.37 95.555165 95.555165 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 Loop time of 38.9406 on 1 procs for 1000 steps with 2000 atoms Performance: 2.219 ns/day, 10.817 hours/ns, 25.680 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.454 | 38.454 | 38.454 | 0.0 | 98.75 Neigh | 0.17665 | 0.17665 | 0.17665 | 0.0 | 0.45 Comm | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17832 | 0.17832 | 0.17832 | 0.0 | 0.46 Other | | 0.03116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870520 ave 870520 max 870520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870520 Ave neighs/atom = 435.26 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.804811562301, Press = -0.068295680765579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 Loop time of 30.9166 on 1 procs for 1000 steps with 2000 atoms Performance: 2.795 ns/day, 8.588 hours/ns, 32.345 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.603 | 30.603 | 30.603 | 0.0 | 98.98 Neigh | 0.098494 | 0.098494 | 0.098494 | 0.0 | 0.32 Comm | 0.073571 | 0.073571 | 0.073571 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12401 | 0.12401 | 0.12401 | 0.0 | 0.40 Other | | 0.01793 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868458 ave 868458 max 868458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868458 Ave neighs/atom = 434.229 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.834238493467, Press = -0.0881305712549139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 Loop time of 30.9649 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.601 hours/ns, 32.295 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.619 | 30.619 | 30.619 | 0.0 | 98.88 Neigh | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.42 Comm | 0.073852 | 0.073852 | 0.073852 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12418 | 0.12418 | 0.12418 | 0.0 | 0.40 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869454 ave 869454 max 869454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869454 Ave neighs/atom = 434.727 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893517368207, Press = -0.0244188819219738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 Loop time of 30.5583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.827 ns/day, 8.488 hours/ns, 32.724 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.243 | 30.243 | 30.243 | 0.0 | 98.97 Neigh | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.34 Comm | 0.072886 | 0.072886 | 0.072886 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.40 Other | | 0.0175 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867416 ave 867416 max 867416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867416 Ave neighs/atom = 433.708 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.010193252446, Press = -0.382449879956058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 Loop time of 30.9342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.593 hours/ns, 32.327 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 98.90 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.40 Comm | 0.073201 | 0.073201 | 0.073201 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 0.40 Other | | 0.01783 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870654 ave 870654 max 870654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870654 Ave neighs/atom = 435.327 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913280593885, Press = 0.120879858594048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 Loop time of 30.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.809 ns/day, 8.545 hours/ns, 32.506 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.413 | 30.413 | 30.413 | 0.0 | 98.86 Neigh | 0.13735 | 0.13735 | 0.13735 | 0.0 | 0.45 Comm | 0.073263 | 0.073263 | 0.073263 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.40 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.978996156818, Press = -0.277510675202835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 Loop time of 31.2956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.953 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.945 | 30.945 | 30.945 | 0.0 | 98.88 Neigh | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.43 Comm | 0.074696 | 0.074696 | 0.074696 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.40 Other | | 0.01796 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866774 ave 866774 max 866774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866774 Ave neighs/atom = 433.387 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.999281754025, Press = -0.296579738666452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 Loop time of 31.2059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.849 | 30.849 | 30.849 | 0.0 | 98.86 Neigh | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.45 Comm | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12399 | 0.12399 | 0.12399 | 0.0 | 0.40 Other | | 0.01782 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 872688 ave 872688 max 872688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872688 Ave neighs/atom = 436.344 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.956183629111, Press = 0.24164021534295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 Loop time of 31.4376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.809 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 98.85 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 0.45 Comm | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.40 Other | | 0.01788 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.992706577703, Press = -0.450576743835223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 27000 -3355.9935 -3355.9935 -3421.7432 -3421.7432 254.45777 254.45777 130092.88 130092.88 6.7426037 6.7426037 Loop time of 30.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.604 hours/ns, 32.286 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.613 | 30.613 | 30.613 | 0.0 | 98.84 Neigh | 0.14603 | 0.14603 | 0.14603 | 0.0 | 0.47 Comm | 0.073248 | 0.073248 | 0.073248 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.40 Other | | 0.01776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869096 ave 869096 max 869096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869096 Ave neighs/atom = 434.548 Neighbor list builds = 4 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 130136.046830869 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0