# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103807 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -475.8162 -475.8162 -617.01053 -617.01053 273.15 273.15 234283.14 234283.14 643.71749 643.71749 1000 -309.3 -309.3 -441.52822 -441.52822 255.80446 255.80446 291878.59 291878.59 543.04015 543.04015 Loop time of 26.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.044 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.29 | 25.29 | 25.29 | 0.0 | 96.21 Neigh | 0.44408 | 0.44408 | 0.44408 | 0.0 | 1.69 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.40 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.40506 | 0.40506 | 0.40506 | 0.0 | 1.54 Other | | 0.04025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 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: 491436 ave 491436 max 491436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491436 Ave neighs/atom = 122.859 Neighbor list builds = 10 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -309.3 -309.3 -441.52822 -441.52822 255.80446 255.80446 291878.59 291878.59 543.04015 543.04015 2000 -211.67326 -211.67326 -353.30017 -353.30017 273.98687 273.98687 351981.24 351981.24 217.71769 217.71769 Loop time of 18.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.260 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 95.56 Neigh | 0.34308 | 0.34308 | 0.34308 | 0.0 | 1.90 Comm | 0.080697 | 0.080697 | 0.080697 | 0.0 | 0.45 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.33613 | 0.33613 | 0.33613 | 0.0 | 1.86 Other | | 0.04261 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396596 ave 396596 max 396596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396596 Ave neighs/atom = 99.149 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -211.67326 -211.67326 -353.30017 -353.30017 273.98687 273.98687 351981.24 351981.24 217.71769 217.71769 3000 -171.68194 -171.68194 -313.59168 -313.59168 274.53401 274.53401 394235.71 394235.71 106.53022 106.53022 Loop time of 14.606 on 1 procs for 1000 steps with 4000 atoms Performance: 5.915 ns/day, 4.057 hours/ns, 68.465 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.978 | 13.978 | 13.978 | 0.0 | 95.70 Neigh | 0.18853 | 0.18853 | 0.18853 | 0.0 | 1.29 Comm | 0.061845 | 0.061845 | 0.061845 | 0.0 | 0.42 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 2.40 Other | | 0.02659 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5885 ave 5885 max 5885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -171.68194 -171.68194 -313.59168 -313.59168 274.53401 274.53401 394235.71 394235.71 106.53022 106.53022 4000 -147.7585 -147.7585 -288.6882 -288.6882 272.63807 272.63807 427482.51 427482.51 49.211448 49.211448 Loop time of 13.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 6.616 ns/day, 3.627 hours/ns, 76.577 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.491 | 12.491 | 12.491 | 0.0 | 95.65 Neigh | 0.14811 | 0.14811 | 0.14811 | 0.0 | 1.13 Comm | 0.063062 | 0.063062 | 0.063062 | 0.0 | 0.48 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32985 | 0.32985 | 0.32985 | 0.0 | 2.53 Other | | 0.02656 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326882 ave 326882 max 326882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326882 Ave neighs/atom = 81.7205 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -147.7585 -147.7585 -288.6882 -288.6882 272.63807 272.63807 427482.51 427482.51 49.211448 49.211448 5000 -134.46777 -134.46777 -275.13753 -275.13753 272.13518 272.13518 451426.66 451426.66 29.588806 29.588806 Loop time of 13.2822 on 1 procs for 1000 steps with 4000 atoms Performance: 6.505 ns/day, 3.689 hours/ns, 75.289 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 95.61 Neigh | 0.17901 | 0.17901 | 0.17901 | 0.0 | 1.35 Comm | 0.069868 | 0.069868 | 0.069868 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3082 | 0.3082 | 0.3082 | 0.0 | 2.32 Other | | 0.02649 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5585 ave 5585 max 5585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310252 ave 310252 max 310252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310252 Ave neighs/atom = 77.563 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.307399594609, Press = 27.5879835191562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -134.46777 -134.46777 -275.13753 -275.13753 272.13518 272.13518 451426.66 451426.66 29.588806 29.588806 6000 -115.56242 -115.56242 -257.38445 -257.38445 274.36432 274.36432 480342.46 480342.46 22.458023 22.458023 Loop time of 11.0298 on 1 procs for 1000 steps with 4000 atoms Performance: 7.833 ns/day, 3.064 hours/ns, 90.664 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 94.99 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 1.30 Comm | 0.083052 | 0.083052 | 0.083052 | 0.0 | 0.75 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.30046 | 0.30046 | 0.30046 | 0.0 | 2.72 Other | | 0.02639 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292338 ave 292338 max 292338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292338 Ave neighs/atom = 73.0845 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140884819143, Press = 40.4333507219269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -115.56242 -115.56242 -257.38445 -257.38445 274.36432 274.36432 480342.46 480342.46 22.458023 22.458023 7000 -109.63585 -109.63585 -249.18903 -249.18903 269.97509 269.97509 496723.65 496723.65 31.760507 31.760507 Loop time of 11.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 7.738 ns/day, 3.102 hours/ns, 89.559 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.623 | 10.623 | 10.623 | 0.0 | 95.14 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.96 Comm | 0.070077 | 0.070077 | 0.070077 | 0.0 | 0.63 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33904 | 0.33904 | 0.33904 | 0.0 | 3.04 Other | | 0.02685 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282332 ave 282332 max 282332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282332 Ave neighs/atom = 70.583 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.141496211482, Press = 29.5634891120471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -109.63585 -109.63585 -249.18903 -249.18903 269.97509 269.97509 496723.65 496723.65 31.760507 31.760507 8000 -94.084648 -94.084648 -235.84102 -235.84102 274.23732 274.23732 528471.66 528471.66 22.853066 22.853066 Loop time of 11.4667 on 1 procs for 1000 steps with 4000 atoms Performance: 7.535 ns/day, 3.185 hours/ns, 87.209 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.877 | 10.877 | 10.877 | 0.0 | 94.86 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 1.44 Comm | 0.079506 | 0.079506 | 0.079506 | 0.0 | 0.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3178 | 0.3178 | 0.3178 | 0.0 | 2.77 Other | | 0.0269 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5305 ave 5305 max 5305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266612 ave 266612 max 266612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266612 Ave neighs/atom = 66.653 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.075037384953, Press = 31.2475860448192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -94.084648 -94.084648 -235.84102 -235.84102 274.23732 274.23732 528471.66 528471.66 22.853066 22.853066 9000 -80.622068 -80.622068 -223.87545 -223.87545 277.13338 277.13338 559148.29 559148.29 20.040868 20.040868 Loop time of 10.8742 on 1 procs for 1000 steps with 4000 atoms Performance: 7.945 ns/day, 3.021 hours/ns, 91.960 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.275 | 10.275 | 10.275 | 0.0 | 94.49 Neigh | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.98 Comm | 0.054689 | 0.054689 | 0.054689 | 0.0 | 0.50 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.38561 | 0.38561 | 0.38561 | 0.0 | 3.55 Other | | 0.05235 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5204 ave 5204 max 5204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251342 ave 251342 max 251342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251342 Ave neighs/atom = 62.8355 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.104154024888, Press = 30.9186998550496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -80.622068 -80.622068 -223.87545 -223.87545 277.13338 277.13338 559148.29 559148.29 20.040868 20.040868 10000 -73.539479 -73.539479 -215.40516 -215.40516 274.44878 274.44878 583935.29 583935.29 31.052502 31.052502 Loop time of 9.919 on 1 procs for 1000 steps with 4000 atoms Performance: 8.711 ns/day, 2.755 hours/ns, 100.817 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3402 | 9.3402 | 9.3402 | 0.0 | 94.17 Neigh | 0.14212 | 0.14212 | 0.14212 | 0.0 | 1.43 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.55 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.34203 | 0.34203 | 0.34203 | 0.0 | 3.45 Other | | 0.03946 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5089 ave 5089 max 5089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240764 ave 240764 max 240764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240764 Ave neighs/atom = 60.191 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.15731680426, Press = 28.9023173702403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -73.539479 -73.539479 -215.40516 -215.40516 274.44878 274.44878 583935.29 583935.29 31.052502 31.052502 11000 -65.98146 -65.98146 -207.2075 -207.2075 273.21134 273.21134 609654.69 609654.69 39.218929 39.218929 Loop time of 10.0049 on 1 procs for 1000 steps with 4000 atoms Performance: 8.636 ns/day, 2.779 hours/ns, 99.951 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4224 | 9.4224 | 9.4224 | 0.0 | 94.18 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 1.31 Comm | 0.051677 | 0.051677 | 0.051677 | 0.0 | 0.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37477 | 0.37477 | 0.37477 | 0.0 | 3.75 Other | | 0.02509 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231492 ave 231492 max 231492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231492 Ave neighs/atom = 57.873 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976389743444, Press = 27.3351287860405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -65.98146 -65.98146 -207.2075 -207.2075 273.21134 273.21134 609654.69 609654.69 39.218929 39.218929 12000 -54.170243 -54.170243 -198.13587 -198.13587 278.51127 278.51127 644814.46 644814.46 44.956441 44.956441 Loop time of 10.1011 on 1 procs for 1000 steps with 4000 atoms Performance: 8.554 ns/day, 2.806 hours/ns, 98.999 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4957 | 9.4957 | 9.4957 | 0.0 | 94.01 Neigh | 0.14942 | 0.14942 | 0.14942 | 0.0 | 1.48 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.51 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.3788 | 0.3788 | 0.3788 | 0.0 | 3.75 Other | | 0.02562 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887 ave 4887 max 4887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220766 ave 220766 max 220766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220766 Ave neighs/atom = 55.1915 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.054003927438, Press = 26.8943011123215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -54.170243 -54.170243 -198.13587 -198.13587 278.51127 278.51127 644814.46 644814.46 44.956441 44.956441 13000 -45.092575 -45.092575 -185.86259 -185.86259 272.32914 272.32914 694767.8 694767.8 31.978082 31.978082 Loop time of 15.1723 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.215 hours/ns, 65.909 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 93.73 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 1.42 Comm | 0.081155 | 0.081155 | 0.081155 | 0.0 | 0.53 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.58931 | 0.58931 | 0.58931 | 0.0 | 3.88 Other | | 0.06503 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205672 ave 205672 max 205672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205672 Ave neighs/atom = 51.418 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.019391261123, Press = 27.9431310015306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -45.092575 -45.092575 -185.86259 -185.86259 272.32914 272.32914 694767.8 694767.8 31.978082 31.978082 14000 -33.681584 -33.681584 -175.69401 -175.69401 274.73267 274.73267 743973.23 743973.23 32.822297 32.822297 Loop time of 17.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.941 ns/day, 4.858 hours/ns, 57.182 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.433 | 16.433 | 16.433 | 0.0 | 93.97 Neigh | 0.24549 | 0.24549 | 0.24549 | 0.0 | 1.40 Comm | 0.085946 | 0.085946 | 0.085946 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.65254 | 0.65254 | 0.65254 | 0.0 | 3.73 Other | | 0.07037 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4635 ave 4635 max 4635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194166 ave 194166 max 194166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194166 Ave neighs/atom = 48.5415 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.038836534933, Press = 28.5078647468646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -33.681584 -33.681584 -175.69401 -175.69401 274.73267 274.73267 743973.23 743973.23 32.822297 32.822297 15000 -29.753949 -29.753949 -166.42408 -166.42408 264.39763 264.39763 802189.91 802189.91 24.154606 24.154606 Loop time of 11.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.307 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.864 | 10.864 | 10.864 | 0.0 | 93.76 Neigh | 0.16805 | 0.16805 | 0.16805 | 0.0 | 1.45 Comm | 0.076534 | 0.076534 | 0.076534 | 0.0 | 0.66 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.43671 | 0.43671 | 0.43671 | 0.0 | 3.77 Other | | 0.0414 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181174 ave 181174 max 181174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181174 Ave neighs/atom = 45.2935 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.001689845482, Press = 28.9909530477403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -29.753949 -29.753949 -166.42408 -166.42408 264.39763 264.39763 802189.91 802189.91 24.154606 24.154606 16000 -17.514285 -17.514285 -156.77048 -156.77048 269.40055 269.40055 870627.33 870627.33 49.023316 49.023316 Loop time of 9.35125 on 1 procs for 1000 steps with 4000 atoms Performance: 9.239 ns/day, 2.598 hours/ns, 106.938 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6944 | 8.6944 | 8.6944 | 0.0 | 92.98 Neigh | 0.12394 | 0.12394 | 0.12394 | 0.0 | 1.33 Comm | 0.066267 | 0.066267 | 0.066267 | 0.0 | 0.71 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40254 | 0.40254 | 0.40254 | 0.0 | 4.30 Other | | 0.0641 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169722 ave 169722 max 169722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169722 Ave neighs/atom = 42.4305 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91397873658, Press = 29.7805081628143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17.514285 -17.514285 -156.77048 -156.77048 269.40055 269.40055 870627.33 870627.33 49.023316 49.023316 17000 -7.1377052 -7.1377052 -147.53226 -147.53226 271.60279 271.60279 952865.15 952865.15 46.638513 46.638513 Loop time of 7.75994 on 1 procs for 1000 steps with 4000 atoms Performance: 11.134 ns/day, 2.156 hours/ns, 128.867 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1294 | 7.1294 | 7.1294 | 0.0 | 91.87 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 1.77 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 0.75 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.40985 | 0.40985 | 0.40985 | 0.0 | 5.28 Other | | 0.0253 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4169 ave 4169 max 4169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156968 ave 156968 max 156968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156968 Ave neighs/atom = 39.242 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.902491298395, Press = 30.6620648031474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7.1377052 -7.1377052 -147.53226 -147.53226 271.60279 271.60279 952865.15 952865.15 46.638513 46.638513 18000 5.6377831 5.6377831 -138.35822 -138.35822 278.57004 278.57004 1057736.2 1057736.2 50.356683 50.356683 Loop time of 6.70143 on 1 procs for 1000 steps with 4000 atoms Performance: 12.893 ns/day, 1.862 hours/ns, 149.222 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1925 | 6.1925 | 6.1925 | 0.0 | 92.41 Neigh | 0.12534 | 0.12534 | 0.12534 | 0.0 | 1.87 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 0.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 4.53 Other | | 0.03343 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4060 ave 4060 max 4060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143830 ave 143830 max 143830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143830 Ave neighs/atom = 35.9575 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933962602354, Press = 31.8617150815656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 5.6377831 5.6377831 -138.35822 -138.35822 278.57004 278.57004 1057736.2 1057736.2 50.356683 50.356683 19000 11.903875 11.903875 -127.83693 -127.83693 270.33807 270.33807 1180393.2 1180393.2 47.05869 47.05869 Loop time of 5.02797 on 1 procs for 1000 steps with 4000 atoms Performance: 17.184 ns/day, 1.397 hours/ns, 198.887 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5895 | 4.5895 | 4.5895 | 0.0 | 91.28 Neigh | 0.11579 | 0.11579 | 0.11579 | 0.0 | 2.30 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 0.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25506 | 0.25506 | 0.25506 | 0.0 | 5.07 Other | | 0.02431 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130408 ave 130408 max 130408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130408 Ave neighs/atom = 32.602 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914380271374, Press = 32.8754821353068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 11.903875 11.903875 -127.83693 -127.83693 270.33807 270.33807 1180393.2 1180393.2 47.05869 47.05869 20000 23.122821 23.122821 -118.46575 -118.46575 273.9127 273.9127 1324495.4 1324495.4 46.096787 46.096787 Loop time of 4.69293 on 1 procs for 1000 steps with 4000 atoms Performance: 18.411 ns/day, 1.304 hours/ns, 213.086 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2566 | 4.2566 | 4.2566 | 0.0 | 90.70 Neigh | 0.11946 | 0.11946 | 0.11946 | 0.0 | 2.55 Comm | 0.042227 | 0.042227 | 0.042227 | 0.0 | 0.90 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 5.33 Other | | 0.02459 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3679 ave 3679 max 3679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117928 ave 117928 max 117928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117928 Ave neighs/atom = 29.482 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945853896723, Press = 33.7128924701765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 23.122821 23.122821 -118.46575 -118.46575 273.9127 273.9127 1324495.4 1324495.4 46.096787 46.096787 21000 32.755338 32.755338 -108.9114 -108.9114 274.06391 274.06391 1494421 1494421 43.26206 43.26206 Loop time of 4.6031 on 1 procs for 1000 steps with 4000 atoms Performance: 18.770 ns/day, 1.279 hours/ns, 217.245 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1375 | 4.1375 | 4.1375 | 0.0 | 89.89 Neigh | 0.11241 | 0.11241 | 0.11241 | 0.0 | 2.44 Comm | 0.03958 | 0.03958 | 0.03958 | 0.0 | 0.86 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.28982 | 0.28982 | 0.28982 | 0.0 | 6.30 Other | | 0.02375 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106576 ave 106576 max 106576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106576 Ave neighs/atom = 26.644 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967203664803, Press = 34.3534338931561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 32.755338 32.755338 -108.9114 -108.9114 274.06391 274.06391 1494421 1494421 43.26206 43.26206 22000 43.426954 43.426954 -98.691233 -98.691233 274.93727 274.93727 1694669 1694669 40.704517 40.704517 Loop time of 4.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 21.049 ns/day, 1.140 hours/ns, 243.617 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6526 | 3.6526 | 3.6526 | 0.0 | 88.98 Neigh | 0.11678 | 0.11678 | 0.11678 | 0.0 | 2.84 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 0.97 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26998 | 0.26998 | 0.26998 | 0.0 | 6.58 Other | | 0.02542 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95608 ave 95608 max 95608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95608 Ave neighs/atom = 23.902 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946707728387, Press = 34.821085613797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 43.426954 43.426954 -98.691233 -98.691233 274.93727 274.93727 1694669 1694669 40.704517 40.704517 23000 52.445858 52.445858 -88.742317 -88.742317 273.1381 273.1381 1922914.4 1922914.4 44.018969 44.018969 Loop time of 3.82469 on 1 procs for 1000 steps with 4000 atoms Performance: 22.590 ns/day, 1.062 hours/ns, 261.459 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3802 | 3.3802 | 3.3802 | 0.0 | 88.38 Neigh | 0.10683 | 0.10683 | 0.10683 | 0.0 | 2.79 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 1.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.27489 | 0.27489 | 0.27489 | 0.0 | 7.19 Other | | 0.02414 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85850 ave 85850 max 85850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85850 Ave neighs/atom = 21.4625 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92410231386, Press = 35.0183756255516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 52.445858 52.445858 -88.742317 -88.742317 273.1381 273.1381 1922914.4 1922914.4 44.018969 44.018969 24000 59.724225 59.724225 -80.210944 -80.210944 270.71407 270.71407 2199984.1 2199984.1 35.908811 35.908811 Loop time of 4.60796 on 1 procs for 1000 steps with 4000 atoms Performance: 18.750 ns/day, 1.280 hours/ns, 217.016 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1098 | 4.1098 | 4.1098 | 0.0 | 89.19 Neigh | 0.11932 | 0.11932 | 0.11932 | 0.0 | 2.59 Comm | 0.047684 | 0.047684 | 0.047684 | 0.0 | 1.03 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.30747 | 0.30747 | 0.30747 | 0.0 | 6.67 Other | | 0.02366 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76358 ave 76358 max 76358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76358 Ave neighs/atom = 19.0895 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825454275025, Press = 35.1574488470101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 59.724225 59.724225 -80.210944 -80.210944 270.71407 270.71407 2199984.1 2199984.1 35.908811 35.908811 25000 68.987998 68.987998 -71.724857 -71.724857 272.21856 272.21856 2538515.3 2538515.3 34.365894 34.365894 Loop time of 3.42219 on 1 procs for 1000 steps with 4000 atoms Performance: 25.247 ns/day, 0.951 hours/ns, 292.210 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9878 | 2.9878 | 2.9878 | 0.0 | 87.31 Neigh | 0.10415 | 0.10415 | 0.10415 | 0.0 | 3.04 Comm | 0.033629 | 0.033629 | 0.033629 | 0.0 | 0.98 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.27088 | 0.27088 | 0.27088 | 0.0 | 7.92 Other | | 0.02567 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2782 ave 2782 max 2782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67824 ave 67824 max 67824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67824 Ave neighs/atom = 16.956 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826389366985, Press = 35.255925376226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 68.987998 68.987998 -71.724857 -71.724857 272.21856 272.21856 2538515.3 2538515.3 34.365894 34.365894 26000 78.266041 78.266041 -62.801705 -62.801705 272.90512 272.90512 2934847.3 2934847.3 34.378472 34.378472 Loop time of 2.95859 on 1 procs for 1000 steps with 4000 atoms Performance: 29.203 ns/day, 0.822 hours/ns, 337.999 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5329 | 2.5329 | 2.5329 | 0.0 | 85.61 Neigh | 0.09732 | 0.09732 | 0.09732 | 0.0 | 3.29 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 1.10 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25553 | 0.25553 | 0.25553 | 0.0 | 8.64 Other | | 0.04032 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2620 ave 2620 max 2620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60044 ave 60044 max 60044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60044 Ave neighs/atom = 15.011 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838913227587, Press = 35.1710963403119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 78.266041 78.266041 -62.801705 -62.801705 272.90512 272.90512 2934847.3 2934847.3 34.378472 34.378472 27000 85.624684 85.624684 -56.648773 -56.648773 275.23765 275.23765 3411217 3411217 30.148056 30.148056 Loop time of 3.02545 on 1 procs for 1000 steps with 4000 atoms Performance: 28.558 ns/day, 0.840 hours/ns, 330.529 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5414 | 2.5414 | 2.5414 | 0.0 | 84.00 Neigh | 0.09133 | 0.09133 | 0.09133 | 0.0 | 3.02 Comm | 0.055899 | 0.055899 | 0.055899 | 0.0 | 1.85 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.28859 | 0.28859 | 0.28859 | 0.0 | 9.54 Other | | 0.04817 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52402 ave 52402 max 52402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52402 Ave neighs/atom = 13.1005 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.880212556243, Press = 34.9906072649266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 85.624684 85.624684 -56.648773 -56.648773 275.23765 275.23765 3411217 3411217 30.148056 30.148056 28000 90.212215 90.212215 -50.267701 -50.267701 271.76792 271.76792 3990893.5 3990893.5 25.87752 25.87752 Loop time of 2.56392 on 1 procs for 1000 steps with 4000 atoms Performance: 33.698 ns/day, 0.712 hours/ns, 390.027 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1535 | 2.1535 | 2.1535 | 0.0 | 83.99 Neigh | 0.099996 | 0.099996 | 0.099996 | 0.0 | 3.90 Comm | 0.029618 | 0.029618 | 0.029618 | 0.0 | 1.16 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.25942 | 0.25942 | 0.25942 | 0.0 | 10.12 Other | | 0.02129 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45310 ave 45310 max 45310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45310 Ave neighs/atom = 11.3275 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888611808385, Press = 34.7360445530602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.571 | 5.571 | 5.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 90.212215 90.212215 -50.267701 -50.267701 271.76792 271.76792 3990893.5 3990893.5 25.87752 25.87752 29000 97.278833 97.278833 -43.847407 -43.847407 273.01828 273.01828 4660255.5 4660255.5 23.590905 23.590905 Loop time of 2.31632 on 1 procs for 1000 steps with 4000 atoms Performance: 37.301 ns/day, 0.643 hours/ns, 431.719 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8903 | 1.8903 | 1.8903 | 0.0 | 81.61 Neigh | 0.080269 | 0.080269 | 0.080269 | 0.0 | 3.47 Comm | 0.053269 | 0.053269 | 0.053269 | 0.0 | 2.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27091 | 0.27091 | 0.27091 | 0.0 | 11.70 Other | | 0.0215 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2223 ave 2223 max 2223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39372 ave 39372 max 39372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39372 Ave neighs/atom = 9.843 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910683440223, Press = 34.3309734856343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.593 | 5.593 | 5.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 97.278833 97.278833 -43.847407 -43.847407 273.01828 273.01828 4660255.5 4660255.5 23.590905 23.590905 30000 103.5365 103.5365 -38.008298 -38.008298 273.82801 273.82801 5470459.7 5470459.7 22.549519 22.549519 Loop time of 2.03019 on 1 procs for 1000 steps with 4000 atoms Performance: 42.558 ns/day, 0.564 hours/ns, 492.564 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6396 | 1.6396 | 1.6396 | 0.0 | 80.76 Neigh | 0.078635 | 0.078635 | 0.078635 | 0.0 | 3.87 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 1.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26352 | 0.26352 | 0.26352 | 0.0 | 12.98 Other | | 0.02194 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2079 ave 2079 max 2079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33744 ave 33744 max 33744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33744 Ave neighs/atom = 8.436 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910312535939, Press = 33.8749407691212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 103.5365 103.5365 -38.008298 -38.008298 273.82801 273.82801 5470459.7 5470459.7 22.549519 22.549519 31000 107.25894 107.25894 -34.147538 -34.147538 273.56042 273.56042 6426031.9 6426031.9 18.990311 18.990311 Loop time of 1.79583 on 1 procs for 1000 steps with 4000 atoms Performance: 48.111 ns/day, 0.499 hours/ns, 556.845 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 79.38 Neigh | 0.076571 | 0.076571 | 0.076571 | 0.0 | 4.26 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 1.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24739 | 0.24739 | 0.24739 | 0.0 | 13.78 Other | | 0.021 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1963 ave 1963 max 1963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29256 ave 29256 max 29256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29256 Ave neighs/atom = 7.314 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949751559398, Press = 33.3397962238115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 107.25894 107.25894 -34.147538 -34.147538 273.56042 273.56042 6426031.9 6426031.9 18.990311 18.990311 32000 112.60018 112.60018 -29.677233 -29.677233 275.24531 275.24531 7563584 7563584 15.863218 15.863218 Loop time of 2.00711 on 1 procs for 1000 steps with 4000 atoms Performance: 43.047 ns/day, 0.558 hours/ns, 498.228 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 78.79 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 4.99 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 1.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28059 | 0.28059 | 0.28059 | 0.0 | 13.98 Other | | 0.02056 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1849 ave 1849 max 1849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24918 ave 24918 max 24918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24918 Ave neighs/atom = 6.2295 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.959909185381, Press = 32.7581393393893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.646 | 5.646 | 5.646 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 112.60018 112.60018 -29.677233 -29.677233 275.24531 275.24531 7563584 7563584 15.863218 15.863218 33000 116.67757 116.67757 -26.220221 -26.220221 276.44546 276.44546 8909156.6 8909156.6 14.167726 14.167726 Loop time of 1.60162 on 1 procs for 1000 steps with 4000 atoms Performance: 53.945 ns/day, 0.445 hours/ns, 624.367 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 77.24 Neigh | 0.073788 | 0.073788 | 0.073788 | 0.0 | 4.61 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 1.77 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24241 | 0.24241 | 0.24241 | 0.0 | 15.14 Other | | 0.02006 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21192 ave 21192 max 21192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21192 Ave neighs/atom = 5.298 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.957303445548, Press = 32.1341015685701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 116.67757 116.67757 -26.220221 -26.220221 276.44546 276.44546 8909156.6 8909156.6 14.167726 14.167726 34000 119.18812 119.18812 -22.822439 -22.822439 274.72906 274.72906 10513078 10513078 11.983508 11.983508 Loop time of 1.43397 on 1 procs for 1000 steps with 4000 atoms Performance: 60.252 ns/day, 0.398 hours/ns, 697.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 74.94 Neigh | 0.06972 | 0.06972 | 0.06972 | 0.0 | 4.86 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 1.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24573 | 0.24573 | 0.24573 | 0.0 | 17.14 Other | | 0.02102 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1609 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18178 ave 18178 max 18178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18178 Ave neighs/atom = 4.5445 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.007463791764, Press = 31.4886792436754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.713 | 5.713 | 5.713 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 119.18812 119.18812 -22.822439 -22.822439 274.72906 274.72906 10513078 10513078 11.983508 11.983508 35000 117.1484 117.1484 -19.341629 -19.341629 264.04922 264.04922 12395363 12395363 10.522309 10.522309 Loop time of 1.50028 on 1 procs for 1000 steps with 4000 atoms Performance: 57.589 ns/day, 0.417 hours/ns, 666.544 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 72.09 Neigh | 0.083208 | 0.083208 | 0.083208 | 0.0 | 5.55 Comm | 0.024178 | 0.024178 | 0.024178 | 0.0 | 1.61 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29079 | 0.29079 | 0.29079 | 0.0 | 19.38 Other | | 0.02047 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1527 ave 1527 max 1527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 3.9105 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.984533099687, Press = 30.8201647568025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 117.1484 117.1484 -19.341629 -19.341629 264.04922 264.04922 12395363 12395363 10.522309 10.522309 36000 122.92781 122.92781 -16.863904 -16.863904 270.43656 270.43656 14668925 14668925 9.2685542 9.2685542 Loop time of 1.25697 on 1 procs for 1000 steps with 4000 atoms Performance: 68.737 ns/day, 0.349 hours/ns, 795.566 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9012 | 0.9012 | 0.9012 | 0.0 | 71.70 Neigh | 0.070074 | 0.070074 | 0.070074 | 0.0 | 5.57 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 1.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24547 | 0.24547 | 0.24547 | 0.0 | 19.53 Other | | 0.01932 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1436 ave 1436 max 1436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13012 ave 13012 max 13012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13012 Ave neighs/atom = 3.253 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.995685231308, Press = 30.1542104023721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.793 | 5.793 | 5.793 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 122.92781 122.92781 -16.863904 -16.863904 270.43656 270.43656 14668925 14668925 9.2685542 9.2685542 37000 125.8172 125.8172 -14.197754 -14.197754 270.86843 270.86843 17322062 17322062 7.8927226 7.8927226 Loop time of 1.17911 on 1 procs for 1000 steps with 4000 atoms Performance: 73.276 ns/day, 0.328 hours/ns, 848.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82564 | 0.82564 | 0.82564 | 0.0 | 70.02 Neigh | 0.068174 | 0.068174 | 0.068174 | 0.0 | 5.78 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 1.69 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.24593 | 0.24593 | 0.24593 | 0.0 | 20.86 Other | | 0.0194 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1359 ave 1359 max 1359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11008 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 2.752 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.002180940618, Press = 29.4793394933302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.84 | 5.84 | 5.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 125.8172 125.8172 -14.197754 -14.197754 270.86843 270.86843 17322062 17322062 7.8927226 7.8927226 38000 128.04437 128.04437 -12.493892 -12.493892 271.88081 271.88081 20446978 20446978 6.6021405 6.6021405 Loop time of 1.11267 on 1 procs for 1000 steps with 4000 atoms Performance: 77.651 ns/day, 0.309 hours/ns, 898.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76162 | 0.76162 | 0.76162 | 0.0 | 68.45 Neigh | 0.067986 | 0.067986 | 0.067986 | 0.0 | 6.11 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 1.69 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24509 | 0.24509 | 0.24509 | 0.0 | 22.03 Other | | 0.01913 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1272 ave 1272 max 1272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9296 ave 9296 max 9296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9296 Ave neighs/atom = 2.324 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.008065199265, Press = 28.806927830479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 128.04437 128.04437 -12.493892 -12.493892 271.88081 271.88081 20446978 20446978 6.6021405 6.6021405 39000 130.82036 130.82036 -10.707466 -10.707466 273.79518 273.79518 24174334 24174334 5.7459831 5.7459831 Loop time of 1.16785 on 1 procs for 1000 steps with 4000 atoms Performance: 73.982 ns/day, 0.324 hours/ns, 856.274 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75694 | 0.75694 | 0.75694 | 0.0 | 64.82 Neigh | 0.087968 | 0.087968 | 0.087968 | 0.0 | 7.53 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 1.59 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.28583 | 0.28583 | 0.28583 | 0.0 | 24.48 Other | | 0.0185 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7878 ave 7878 max 7878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7878 Ave neighs/atom = 1.9695 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.993806357592, Press = 28.1461971399899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.82036 130.82036 -10.707466 -10.707466 273.79518 273.79518 24174334 24174334 5.7459831 5.7459831 40000 132.4155 132.4155 -9.1330439 -9.1330439 273.83525 273.83525 28593728 28593728 4.9523682 4.9523682 Loop time of 1.13773 on 1 procs for 1000 steps with 4000 atoms Performance: 75.941 ns/day, 0.316 hours/ns, 878.944 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72517 | 0.72517 | 0.72517 | 0.0 | 63.74 Neigh | 0.10863 | 0.10863 | 0.10863 | 0.0 | 9.55 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 1.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26797 | 0.26797 | 0.26797 | 0.0 | 23.55 Other | | 0.01839 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6690 ave 6690 max 6690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6690 Ave neighs/atom = 1.6725 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.000804054785, Press = 27.4976827142037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.036 | 6.036 | 6.036 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 132.4155 132.4155 -9.1330439 -9.1330439 273.83525 273.83525 28593728 28593728 4.9523682 4.9523682 41000 132.79315 132.79315 -7.8163278 -7.8163278 272.01858 272.01858 33809824 33809824 4.2039111 4.2039111 Loop time of 0.984402 on 1 procs for 1000 steps with 4000 atoms Performance: 87.769 ns/day, 0.273 hours/ns, 1015.845 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 63.42 Neigh | 0.075052 | 0.075052 | 0.075052 | 0.0 | 7.62 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 1.78 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.24872 | 0.24872 | 0.24872 | 0.0 | 25.27 Other | | 0.01873 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1076 ave 1076 max 1076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5684 Ave neighs/atom = 1.421 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.014306376892, Press = 26.8629276584958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 132.79315 132.79315 -7.8163278 -7.8163278 272.01858 272.01858 33809824 33809824 4.2039111 4.2039111 42000 129.87712 129.87712 -6.7121288 -6.7121288 264.24117 264.24117 39947162 39947162 3.4949797 3.4949797 Loop time of 0.916018 on 1 procs for 1000 steps with 4000 atoms Performance: 94.321 ns/day, 0.254 hours/ns, 1091.682 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56483 | 0.56483 | 0.56483 | 0.0 | 61.66 Neigh | 0.075024 | 0.075024 | 0.075024 | 0.0 | 8.19 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 1.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 26.39 Other | | 0.01757 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4798 ave 4798 max 4798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4798 Ave neighs/atom = 1.1995 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.973465513848, Press = 26.2434193826711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.252 | 6.252 | 6.252 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 129.87712 129.87712 -6.7121288 -6.7121288 264.24117 264.24117 39947162 39947162 3.4949797 3.4949797 43000 134.31402 134.31402 -5.9781776 -5.9781776 271.40476 271.40476 47188089 47188089 3.0236045 3.0236045 Loop time of 0.888311 on 1 procs for 1000 steps with 4000 atoms Performance: 97.263 ns/day, 0.247 hours/ns, 1125.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53507 | 0.53507 | 0.53507 | 0.0 | 60.23 Neigh | 0.074741 | 0.074741 | 0.074741 | 0.0 | 8.41 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 1.81 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.24436 | 0.24436 | 0.24436 | 0.0 | 27.51 Other | | 0.018 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4112 ave 4112 max 4112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4112 Ave neighs/atom = 1.028 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95130200245, Press = 25.6415398274459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 134.31402 134.31402 -5.9781776 -5.9781776 271.40476 271.40476 47188089 47188089 3.0236045 3.0236045 44000 135.75053 135.75053 -5.3592522 -5.3592522 272.98644 272.98644 55747401 55747401 2.5974136 2.5974136 Loop time of 0.851373 on 1 procs for 1000 steps with 4000 atoms Performance: 101.483 ns/day, 0.236 hours/ns, 1174.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50172 | 0.50172 | 0.50172 | 0.0 | 58.93 Neigh | 0.072976 | 0.072976 | 0.072976 | 0.0 | 8.57 Comm | 0.015464 | 0.015464 | 0.015464 | 0.0 | 1.82 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.24413 | 0.24413 | 0.24413 | 0.0 | 28.68 Other | | 0.01703 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3550 ave 3550 max 3550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3550 Ave neighs/atom = 0.8875 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.947576517301, Press = 25.0579654536493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 135.75053 135.75053 -5.3592522 -5.3592522 272.98644 272.98644 55747401 55747401 2.5974136 2.5974136 45000 136.04041 136.04041 -4.9125913 -4.9125913 272.68313 272.68313 65885299 65885299 2.2151176 2.2151176 Loop time of 0.858182 on 1 procs for 1000 steps with 4000 atoms Performance: 100.678 ns/day, 0.238 hours/ns, 1165.254 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49596 | 0.49596 | 0.49596 | 0.0 | 57.79 Neigh | 0.081764 | 0.081764 | 0.081764 | 0.0 | 9.53 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 1.84 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.24695 | 0.24695 | 0.24695 | 0.0 | 28.78 Other | | 0.01766 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3064 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3064 Ave neighs/atom = 0.766 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.956638677884, Press = 24.4933161586067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.722 | 6.722 | 6.722 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 136.04041 136.04041 -4.9125913 -4.9125913 272.68313 272.68313 65885299 65885299 2.2151176 2.2151176 46000 138.67642 138.67642 -4.2777015 -4.2777015 276.55445 276.55445 77842223 77842223 1.9184783 1.9184783 Loop time of 0.859045 on 1 procs for 1000 steps with 4000 atoms Performance: 100.577 ns/day, 0.239 hours/ns, 1164.083 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48352 | 0.48352 | 0.48352 | 0.0 | 56.29 Neigh | 0.091029 | 0.091029 | 0.091029 | 0.0 | 10.60 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 1.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.25071 | 0.25071 | 0.25071 | 0.0 | 29.18 Other | | 0.01795 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2626 ave 2626 max 2626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2626 Ave neighs/atom = 0.6565 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.95565973295, Press = 23.947381602531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.892 | 6.892 | 6.892 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 138.67642 138.67642 -4.2777015 -4.2777015 276.55445 276.55445 77842223 77842223 1.9184783 1.9184783 47000 140.0844 140.0844 -3.5704639 -3.5704639 277.91008 277.91008 91939489 91939489 1.6369516 1.6369516 Loop time of 0.822424 on 1 procs for 1000 steps with 4000 atoms Performance: 105.055 ns/day, 0.228 hours/ns, 1215.918 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 54.34 Neigh | 0.098339 | 0.098339 | 0.098339 | 0.0 | 11.96 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 1.81 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.2454 | 0.2454 | 0.2454 | 0.0 | 29.84 Other | | 0.01679 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 771 ave 771 max 771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2228 Ave neighs/atom = 0.557 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.965987663966, Press = 23.420024411519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 140.0844 140.0844 -3.5704639 -3.5704639 277.91008 277.91008 91939489 91939489 1.6369516 1.6369516 48000 137.58939 137.58939 -3.1707713 -3.1707713 272.31007 272.31007 1.0849543e+08 1.0849543e+08 1.3702431 1.3702431 Loop time of 0.804678 on 1 procs for 1000 steps with 4000 atoms Performance: 107.372 ns/day, 0.224 hours/ns, 1242.733 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42494 | 0.42494 | 0.42494 | 0.0 | 52.81 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 13.06 Comm | 0.014434 | 0.014434 | 0.014434 | 0.0 | 1.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.24374 | 0.24374 | 0.24374 | 0.0 | 30.29 Other | | 0.01644 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1890 ave 1890 max 1890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1890 Ave neighs/atom = 0.4725 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.971796540287, Press = 22.9108466316408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 137.58939 137.58939 -3.1707713 -3.1707713 272.31007 272.31007 1.0849543e+08 1.0849543e+08 1.3702431 1.3702431 49000 136.78337 136.78337 -2.8609967 -2.8609967 270.1515 270.1515 1.279344e+08 1.279344e+08 1.1362351 1.1362351 Loop time of 0.784837 on 1 procs for 1000 steps with 4000 atoms Performance: 110.087 ns/day, 0.218 hours/ns, 1274.150 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39837 | 0.39837 | 0.39837 | 0.0 | 50.76 Neigh | 0.11393 | 0.11393 | 0.11393 | 0.0 | 14.52 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 1.78 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24213 | 0.24213 | 0.24213 | 0.0 | 30.85 Other | | 0.01637 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 681 ave 681 max 681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584 Ave neighs/atom = 0.396 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923066879741, Press = 22.4196998953211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.729 | 7.729 | 7.729 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 136.78337 136.78337 -2.8609967 -2.8609967 270.1515 270.1515 1.279344e+08 1.279344e+08 1.1362351 1.1362351 50000 138.77678 138.77678 -2.3308606 -2.3308606 272.98231 272.98231 1.5076643e+08 1.5076643e+08 0.97986276 0.97986276 Loop time of 0.791986 on 1 procs for 1000 steps with 4000 atoms Performance: 109.093 ns/day, 0.220 hours/ns, 1262.649 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3917 | 0.3917 | 0.3917 | 0.0 | 49.46 Neigh | 0.1222 | 0.1222 | 0.1222 | 0.0 | 15.43 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 1.77 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24778 | 0.24778 | 0.24778 | 0.0 | 31.29 Other | | 0.01629 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1352 Ave neighs/atom = 0.338 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909828856761, Press = 21.9460935437926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.158 | 8.158 | 8.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 138.77678 138.77678 -2.3308606 -2.3308606 272.98231 272.98231 1.5076643e+08 1.5076643e+08 0.97986276 0.97986276 51000 138.90859 138.90859 -1.928644 -1.928644 272.45917 272.45917 1.777627e+08 1.777627e+08 0.84102458 0.84102458 Loop time of 0.814926 on 1 procs for 1000 steps with 4000 atoms Performance: 106.022 ns/day, 0.226 hours/ns, 1227.105 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39027 | 0.39027 | 0.39027 | 0.0 | 47.89 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 17.15 Comm | 0.014069 | 0.014069 | 0.014069 | 0.0 | 1.73 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25417 | 0.25417 | 0.25417 | 0.0 | 31.19 Other | | 0.0166 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1174 Ave neighs/atom = 0.2935 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916426335952, Press = 21.4897405691311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.537 | 8.537 | 8.537 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 138.90859 138.90859 -1.928644 -1.928644 272.45917 272.45917 1.777627e+08 1.777627e+08 0.84102458 0.84102458 52000 141.87365 141.87365 -1.7576013 -1.7576013 277.8644 277.8644 2.095419e+08 2.095419e+08 0.71951462 0.71951462 Loop time of 0.854021 on 1 procs for 1000 steps with 4000 atoms Performance: 101.168 ns/day, 0.237 hours/ns, 1170.931 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3931 | 0.3931 | 0.3931 | 0.0 | 46.03 Neigh | 0.15449 | 0.15449 | 0.15449 | 0.0 | 18.09 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 3.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26463 | 0.26463 | 0.26463 | 0.0 | 30.99 Other | | 0.01571 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 54 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926159281443, Press = 21.049897674973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.059 | 9.059 | 9.059 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 141.87365 141.87365 -1.7576013 -1.7576013 277.8644 277.8644 2.095419e+08 2.095419e+08 0.71951462 0.71951462 53000 139.15086 139.15086 -1.5850259 -1.5850259 272.26311 272.26311 2.4674871e+08 2.4674871e+08 0.60475919 0.60475919 Loop time of 0.816792 on 1 procs for 1000 steps with 4000 atoms Performance: 105.780 ns/day, 0.227 hours/ns, 1224.302 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35969 | 0.35969 | 0.35969 | 0.0 | 44.04 Neigh | 0.17905 | 0.17905 | 0.17905 | 0.0 | 21.92 Comm | 0.013616 | 0.013616 | 0.013616 | 0.0 | 1.67 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24855 | 0.24855 | 0.24855 | 0.0 | 30.43 Other | | 0.01585 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866 Ave neighs/atom = 0.2165 Neighbor list builds = 57 Dangerous builds = 0 if "${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 246748707.808571 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:04:57