# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00114894 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 50.246962 50.246962 -111.62382 -111.62382 313.15 313.15 79482.639 79482.639 2175.2808 2175.2808 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 Loop time of 31.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.698 hours/ns, 31.936 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 | 29.82 | 29.82 | 29.82 | 0.0 | 95.23 Neigh | 0.93283 | 0.93283 | 0.93283 | 0.0 | 2.98 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42618 | 0.42618 | 0.42618 | 0.0 | 1.36 Other | | 0.02569 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7379 ave 7379 max 7379 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: 601310 ave 601310 max 601310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601310 Ave neighs/atom = 150.327 Neighbor list builds = 19 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 Loop time of 23.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.635 ns/day, 6.602 hours/ns, 42.075 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.367 | 22.367 | 22.367 | 0.0 | 94.11 Neigh | 0.87545 | 0.87545 | 0.87545 | 0.0 | 3.68 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 0.57 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.36405 | 0.36405 | 0.36405 | 0.0 | 1.53 Other | | 0.02442 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6538 ave 6538 max 6538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441668 ave 441668 max 441668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441668 Ave neighs/atom = 110.417 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 Loop time of 18.4578 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.178 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.18 | 17.18 | 17.18 | 0.0 | 93.08 Neigh | 0.71256 | 0.71256 | 0.71256 | 0.0 | 3.86 Comm | 0.11422 | 0.11422 | 0.11422 | 0.0 | 0.62 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.41444 | 0.41444 | 0.41444 | 0.0 | 2.25 Other | | 0.03643 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343080 ave 343080 max 343080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343080 Ave neighs/atom = 85.77 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 Loop time of 13.7871 on 1 procs for 1000 steps with 4000 atoms Performance: 6.267 ns/day, 3.830 hours/ns, 72.532 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.772 | 12.772 | 12.772 | 0.0 | 92.63 Neigh | 0.55966 | 0.55966 | 0.55966 | 0.0 | 4.06 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.77 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.32676 | 0.32676 | 0.32676 | 0.0 | 2.37 Other | | 0.02268 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274526 ave 274526 max 274526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274526 Ave neighs/atom = 68.6315 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 Loop time of 13.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.353 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 92.48 Neigh | 0.47899 | 0.47899 | 0.47899 | 0.0 | 3.56 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.78 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40439 | 0.40439 | 0.40439 | 0.0 | 3.01 Other | | 0.02289 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4779 ave 4779 max 4779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221584 ave 221584 max 221584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221584 Ave neighs/atom = 55.396 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.419457754358, Press = 773.335754175944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 Loop time of 8.24325 on 1 procs for 1000 steps with 4000 atoms Performance: 10.481 ns/day, 2.290 hours/ns, 121.311 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5261 | 7.5261 | 7.5261 | 0.0 | 91.30 Neigh | 0.37412 | 0.37412 | 0.37412 | 0.0 | 4.54 Comm | 0.058551 | 0.058551 | 0.058551 | 0.0 | 0.71 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26214 | 0.26214 | 0.26214 | 0.0 | 3.18 Other | | 0.02227 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180696 ave 180696 max 180696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180696 Ave neighs/atom = 45.174 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.345375116052, Press = 664.268136103348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 Loop time of 8.60017 on 1 procs for 1000 steps with 4000 atoms Performance: 10.046 ns/day, 2.389 hours/ns, 116.277 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7711 | 7.7711 | 7.7711 | 0.0 | 90.36 Neigh | 0.39694 | 0.39694 | 0.39694 | 0.0 | 4.62 Comm | 0.071429 | 0.071429 | 0.071429 | 0.0 | 0.83 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31315 | 0.31315 | 0.31315 | 0.0 | 3.64 Other | | 0.04752 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149534 ave 149534 max 149534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149534 Ave neighs/atom = 37.3835 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.13729048995, Press = 589.730483919663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 Loop time of 7.58758 on 1 procs for 1000 steps with 4000 atoms Performance: 11.387 ns/day, 2.108 hours/ns, 131.794 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5988 | 6.5988 | 6.5988 | 0.0 | 86.97 Neigh | 0.41606 | 0.41606 | 0.41606 | 0.0 | 5.48 Comm | 0.080664 | 0.080664 | 0.080664 | 0.0 | 1.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4705 | 0.4705 | 0.4705 | 0.0 | 6.20 Other | | 0.02155 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124706 ave 124706 max 124706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124706 Ave neighs/atom = 31.1765 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.189588448943, Press = 529.834441280779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 Loop time of 8.28004 on 1 procs for 1000 steps with 4000 atoms Performance: 10.435 ns/day, 2.300 hours/ns, 120.772 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2323 | 7.2323 | 7.2323 | 0.0 | 87.35 Neigh | 0.39679 | 0.39679 | 0.39679 | 0.0 | 4.79 Comm | 0.069715 | 0.069715 | 0.069715 | 0.0 | 0.84 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.50211 | 0.50211 | 0.50211 | 0.0 | 6.06 Other | | 0.07907 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3531 ave 3531 max 3531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103960 ave 103960 max 103960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103960 Ave neighs/atom = 25.99 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298280260439, Press = 480.131181287996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 Loop time of 7.48968 on 1 procs for 1000 steps with 4000 atoms Performance: 11.536 ns/day, 2.080 hours/ns, 133.517 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4421 | 6.4421 | 6.4421 | 0.0 | 86.01 Neigh | 0.44849 | 0.44849 | 0.44849 | 0.0 | 5.99 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 1.60 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.44504 | 0.44504 | 0.44504 | 0.0 | 5.94 Other | | 0.03398 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87348 ave 87348 max 87348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87348 Ave neighs/atom = 21.837 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.15006712652, Press = 438.064027869973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 Loop time of 6.05672 on 1 procs for 1000 steps with 4000 atoms Performance: 14.265 ns/day, 1.682 hours/ns, 165.106 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9796 | 4.9796 | 4.9796 | 0.0 | 82.22 Neigh | 0.3589 | 0.3589 | 0.3589 | 0.0 | 5.93 Comm | 0.090885 | 0.090885 | 0.090885 | 0.0 | 1.50 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.56927 | 0.56927 | 0.56927 | 0.0 | 9.40 Other | | 0.058 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73588 ave 73588 max 73588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73588 Ave neighs/atom = 18.397 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.019494234632, Press = 402.177711063914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 Loop time of 3.85392 on 1 procs for 1000 steps with 4000 atoms Performance: 22.419 ns/day, 1.071 hours/ns, 259.476 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2225 | 3.2225 | 3.2225 | 0.0 | 83.62 Neigh | 0.23302 | 0.23302 | 0.23302 | 0.0 | 6.05 Comm | 0.057892 | 0.057892 | 0.057892 | 0.0 | 1.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32058 | 0.32058 | 0.32058 | 0.0 | 8.32 Other | | 0.01986 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62368 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 15.592 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799115698973, Press = 370.835396768266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 Loop time of 4.25638 on 1 procs for 1000 steps with 4000 atoms Performance: 20.299 ns/day, 1.182 hours/ns, 234.941 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4246 | 3.4246 | 3.4246 | 0.0 | 80.46 Neigh | 0.31639 | 0.31639 | 0.31639 | 0.0 | 7.43 Comm | 0.071986 | 0.071986 | 0.071986 | 0.0 | 1.69 Output | 0.0030861 | 0.0030861 | 0.0030861 | 0.0 | 0.07 Modify | 0.40265 | 0.40265 | 0.40265 | 0.0 | 9.46 Other | | 0.0377 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 13.05 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.612548611324, Press = 343.572105669461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 Loop time of 4.65203 on 1 procs for 1000 steps with 4000 atoms Performance: 18.573 ns/day, 1.292 hours/ns, 214.960 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6544 | 3.6544 | 3.6544 | 0.0 | 78.55 Neigh | 0.34911 | 0.34911 | 0.34911 | 0.0 | 7.50 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 2.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.51106 | 0.51106 | 0.51106 | 0.0 | 10.99 Other | | 0.03233 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2547 ave 2547 max 2547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44342 ave 44342 max 44342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44342 Ave neighs/atom = 11.0855 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.472078478594, Press = 319.569758591256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 Loop time of 5.71826 on 1 procs for 1000 steps with 4000 atoms Performance: 15.109 ns/day, 1.588 hours/ns, 174.878 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5545 | 4.5545 | 4.5545 | 0.0 | 79.65 Neigh | 0.36934 | 0.36934 | 0.36934 | 0.0 | 6.46 Comm | 0.042902 | 0.042902 | 0.042902 | 0.0 | 0.75 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.73109 | 0.73109 | 0.73109 | 0.0 | 12.79 Other | | 0.02035 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322 ave 2322 max 2322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 9.3185 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.374111891855, Press = 298.285021046423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 Loop time of 2.46815 on 1 procs for 1000 steps with 4000 atoms Performance: 35.006 ns/day, 0.686 hours/ns, 405.162 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9325 | 1.9325 | 1.9325 | 0.0 | 78.30 Neigh | 0.16259 | 0.16259 | 0.16259 | 0.0 | 6.59 Comm | 0.027457 | 0.027457 | 0.027457 | 0.0 | 1.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32467 | 0.32467 | 0.32467 | 0.0 | 13.15 Other | | 0.02087 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31838 ave 31838 max 31838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31838 Ave neighs/atom = 7.9595 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.4886629781, Press = 279.424420204831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 Loop time of 1.95231 on 1 procs for 1000 steps with 4000 atoms Performance: 44.255 ns/day, 0.542 hours/ns, 512.214 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 74.84 Neigh | 0.12302 | 0.12302 | 0.12302 | 0.0 | 6.30 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 2.30 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.2909 | 0.2909 | 0.2909 | 0.0 | 14.90 Other | | 0.03237 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26786 ave 26786 max 26786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26786 Ave neighs/atom = 6.6965 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.457280661527, Press = 262.487628673332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 Loop time of 2.02189 on 1 procs for 1000 steps with 4000 atoms Performance: 42.732 ns/day, 0.562 hours/ns, 494.587 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 71.98 Neigh | 0.11456 | 0.11456 | 0.11456 | 0.0 | 5.67 Comm | 0.040757 | 0.040757 | 0.040757 | 0.0 | 2.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.39098 | 0.39098 | 0.39098 | 0.0 | 19.34 Other | | 0.02029 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1864 ave 1864 max 1864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 5.732 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.510940330038, Press = 247.25387336059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 Loop time of 2.20915 on 1 procs for 1000 steps with 4000 atoms Performance: 39.110 ns/day, 0.614 hours/ns, 452.663 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5454 | 1.5454 | 1.5454 | 0.0 | 69.95 Neigh | 0.19007 | 0.19007 | 0.19007 | 0.0 | 8.60 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 1.05 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43149 | 0.43149 | 0.43149 | 0.0 | 19.53 Other | | 0.01891 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 4.9265 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.495387282653, Press = 233.491152258389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 Loop time of 1.69437 on 1 procs for 1000 steps with 4000 atoms Performance: 50.992 ns/day, 0.471 hours/ns, 590.190 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 68.44 Neigh | 0.13582 | 0.13582 | 0.13582 | 0.0 | 8.02 Comm | 0.023203 | 0.023203 | 0.023203 | 0.0 | 1.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34297 | 0.34297 | 0.34297 | 0.0 | 20.24 Other | | 0.03277 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16622 ave 16622 max 16622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16622 Ave neighs/atom = 4.1555 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.392447237972, Press = 221.002577132097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 Loop time of 2.07247 on 1 procs for 1000 steps with 4000 atoms Performance: 41.689 ns/day, 0.576 hours/ns, 482.516 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 69.86 Neigh | 0.13278 | 0.13278 | 0.13278 | 0.0 | 6.41 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 1.97 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41339 | 0.41339 | 0.41339 | 0.0 | 19.95 Other | | 0.03773 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1597 ave 1597 max 1597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14162 Ave neighs/atom = 3.5405 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.405878548515, Press = 209.653299270611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 Loop time of 1.50723 on 1 procs for 1000 steps with 4000 atoms Performance: 57.324 ns/day, 0.419 hours/ns, 663.471 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97437 | 0.97437 | 0.97437 | 0.0 | 64.65 Neigh | 0.15752 | 0.15752 | 0.15752 | 0.0 | 10.45 Comm | 0.020847 | 0.020847 | 0.020847 | 0.0 | 1.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33601 | 0.33601 | 0.33601 | 0.0 | 22.29 Other | | 0.01844 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11606 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 2.9015 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.45694664351, Press = 199.294842351287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 Loop time of 2.19607 on 1 procs for 1000 steps with 4000 atoms Performance: 39.343 ns/day, 0.610 hours/ns, 455.359 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.461 | 1.461 | 1.461 | 0.0 | 66.53 Neigh | 0.16623 | 0.16623 | 0.16623 | 0.0 | 7.57 Comm | 0.064102 | 0.064102 | 0.064102 | 0.0 | 2.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.45444 | 0.45444 | 0.45444 | 0.0 | 20.69 Other | | 0.05021 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10126 ave 10126 max 10126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10126 Ave neighs/atom = 2.5315 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.403759108002, Press = 189.804867404174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 Loop time of 1.86852 on 1 procs for 1000 steps with 4000 atoms Performance: 46.240 ns/day, 0.519 hours/ns, 535.183 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 61.88 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 8.28 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 1.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.49289 | 0.49289 | 0.49289 | 0.0 | 26.38 Other | | 0.03149 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 2.1005 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.409587973578, Press = 181.097490139675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 Loop time of 1.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 75.340 ns/day, 0.319 hours/ns, 871.992 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64546 | 0.64546 | 0.64546 | 0.0 | 56.28 Neigh | 0.083395 | 0.083395 | 0.083395 | 0.0 | 7.27 Comm | 0.032493 | 0.032493 | 0.032493 | 0.0 | 2.83 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3667 | 0.3667 | 0.3667 | 0.0 | 31.98 Other | | 0.01872 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7236 Ave neighs/atom = 1.809 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.432885406625, Press = 173.08208883212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 Loop time of 0.937856 on 1 procs for 1000 steps with 4000 atoms Performance: 92.125 ns/day, 0.261 hours/ns, 1066.262 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56622 | 0.56622 | 0.56622 | 0.0 | 60.37 Neigh | 0.072583 | 0.072583 | 0.072583 | 0.0 | 7.74 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 1.69 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26848 | 0.26848 | 0.26848 | 0.0 | 28.63 Other | | 0.0147 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6238 Ave neighs/atom = 1.5595 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.390426057496, Press = 165.684477323716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 Loop time of 0.894592 on 1 procs for 1000 steps with 4000 atoms Performance: 96.580 ns/day, 0.248 hours/ns, 1117.828 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53167 | 0.53167 | 0.53167 | 0.0 | 59.43 Neigh | 0.078258 | 0.078258 | 0.078258 | 0.0 | 8.75 Comm | 0.01732 | 0.01732 | 0.01732 | 0.0 | 1.94 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.24875 | 0.24875 | 0.24875 | 0.0 | 27.81 Other | | 0.01853 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5404 Ave neighs/atom = 1.351 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.445207116323, Press = 158.847698743875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 Loop time of 1.1734 on 1 procs for 1000 steps with 4000 atoms Performance: 73.632 ns/day, 0.326 hours/ns, 852.226 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64134 | 0.64134 | 0.64134 | 0.0 | 54.66 Neigh | 0.13551 | 0.13551 | 0.13551 | 0.0 | 11.55 Comm | 0.017237 | 0.017237 | 0.017237 | 0.0 | 1.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34776 | 0.34776 | 0.34776 | 0.0 | 29.64 Other | | 0.03149 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4564 ave 4564 max 4564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4564 Ave neighs/atom = 1.141 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.473398579286, Press = 152.50746069158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 Loop time of 0.955407 on 1 procs for 1000 steps with 4000 atoms Performance: 90.433 ns/day, 0.265 hours/ns, 1046.674 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53898 | 0.53898 | 0.53898 | 0.0 | 56.41 Neigh | 0.081432 | 0.081432 | 0.081432 | 0.0 | 8.52 Comm | 0.050734 | 0.050734 | 0.050734 | 0.0 | 5.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26633 | 0.26633 | 0.26633 | 0.0 | 27.88 Other | | 0.01789 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.52029046621, Press = 146.618355204195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 Loop time of 0.900801 on 1 procs for 1000 steps with 4000 atoms Performance: 95.915 ns/day, 0.250 hours/ns, 1110.123 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47689 | 0.47689 | 0.47689 | 0.0 | 52.94 Neigh | 0.097169 | 0.097169 | 0.097169 | 0.0 | 10.79 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 1.62 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29516 | 0.29516 | 0.29516 | 0.0 | 32.77 Other | | 0.01699 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3288 Ave neighs/atom = 0.822 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.559072295314, Press = 141.136706834093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 Loop time of 1.00929 on 1 procs for 1000 steps with 4000 atoms Performance: 85.605 ns/day, 0.280 hours/ns, 990.800 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51418 | 0.51418 | 0.51418 | 0.0 | 50.95 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 10.92 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 1.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.34281 | 0.34281 | 0.34281 | 0.0 | 33.97 Other | | 0.02811 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.54085491281, Press = 136.022966315184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 Loop time of 1.14344 on 1 procs for 1000 steps with 4000 atoms Performance: 75.562 ns/day, 0.318 hours/ns, 874.558 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62248 | 0.62248 | 0.62248 | 0.0 | 54.44 Neigh | 0.13216 | 0.13216 | 0.13216 | 0.0 | 11.56 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 2.41 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.33075 | 0.33075 | 0.33075 | 0.0 | 28.93 Other | | 0.03042 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2394 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394 Ave neighs/atom = 0.5985 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.558364151415, Press = 131.246302366248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 Loop time of 0.728719 on 1 procs for 1000 steps with 4000 atoms Performance: 118.564 ns/day, 0.202 hours/ns, 1372.271 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36017 | 0.36017 | 0.36017 | 0.0 | 49.42 Neigh | 0.073316 | 0.073316 | 0.073316 | 0.0 | 10.06 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 1.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.26744 | 0.26744 | 0.26744 | 0.0 | 36.70 Other | | 0.01506 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2026 ave 2026 max 2026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2026 Ave neighs/atom = 0.5065 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.577184415918, Press = 126.775700373401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 Loop time of 0.612658 on 1 procs for 1000 steps with 4000 atoms Performance: 141.025 ns/day, 0.170 hours/ns, 1632.232 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3036 | 0.3036 | 0.3036 | 0.0 | 49.55 Neigh | 0.067796 | 0.067796 | 0.067796 | 0.0 | 11.07 Comm | 0.01092 | 0.01092 | 0.01092 | 0.0 | 1.78 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.21721 | 0.21721 | 0.21721 | 0.0 | 35.45 Other | | 0.01309 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 740 ave 740 max 740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1696 Ave neighs/atom = 0.424 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.594184754306, Press = 122.584563597585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.419 | 8.419 | 8.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 Loop time of 0.956853 on 1 procs for 1000 steps with 4000 atoms Performance: 90.296 ns/day, 0.266 hours/ns, 1045.093 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46006 | 0.46006 | 0.46006 | 0.0 | 48.08 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 11.71 Comm | 0.012254 | 0.012254 | 0.012254 | 0.0 | 1.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.344 | 0.344 | 0.344 | 0.0 | 35.95 Other | | 0.02847 | | | 2.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 701 ave 701 max 701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458 Ave neighs/atom = 0.3645 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.594994107249, Press = 118.64831687302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 Loop time of 0.825896 on 1 procs for 1000 steps with 4000 atoms Performance: 104.614 ns/day, 0.229 hours/ns, 1210.807 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37985 | 0.37985 | 0.37985 | 0.0 | 45.99 Neigh | 0.11524 | 0.11524 | 0.11524 | 0.0 | 13.95 Comm | 0.01365 | 0.01365 | 0.01365 | 0.0 | 1.65 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.29923 | 0.29923 | 0.29923 | 0.0 | 36.23 Other | | 0.01785 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324 Ave neighs/atom = 0.331 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.602956411091, Press = 114.946148921685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 Loop time of 0.777389 on 1 procs for 1000 steps with 4000 atoms Performance: 111.141 ns/day, 0.216 hours/ns, 1286.357 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34763 | 0.34763 | 0.34763 | 0.0 | 44.72 Neigh | 0.12239 | 0.12239 | 0.12239 | 0.0 | 15.74 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 1.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27691 | 0.27691 | 0.27691 | 0.0 | 35.62 Other | | 0.01732 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1118 Ave neighs/atom = 0.2795 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.588911052971, Press = 111.458712324425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 Loop time of 1.03878 on 1 procs for 1000 steps with 4000 atoms Performance: 83.175 ns/day, 0.289 hours/ns, 962.670 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42366 | 0.42366 | 0.42366 | 0.0 | 40.78 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 18.79 Comm | 0.037651 | 0.037651 | 0.037651 | 0.0 | 3.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33335 | 0.33335 | 0.33335 | 0.0 | 32.09 Other | | 0.04885 | | | 4.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978 Ave neighs/atom = 0.2445 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.607082178503, Press = 108.169161046619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.594 | 9.594 | 9.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 39000 157.00875 157.00875 -0.044128561 -0.044128561 303.82944 303.82944 84937096 84937096 1.9766159 1.9766159 Loop time of 0.886765 on 1 procs for 1000 steps with 4000 atoms Performance: 97.433 ns/day, 0.246 hours/ns, 1127.694 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36461 | 0.36461 | 0.36461 | 0.0 | 41.12 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 17.12 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 1.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 37.91 Other | | 0.02068 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 575 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 84937096.4100469 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:18